----------------------------------------------------------------------- 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: 29859 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 H9 R N8 180.0 C1 0.0 } # 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: cs Full point group: Cs 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 3.707450795767 -0.420388224128 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13283 B = 0.00925 C = 0.00867 [cm^-1] Rotational constants: A = 3982.20935 B = 277.44068 C = 259.81111 [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' 97 97 0 0 0 0 A" 39 39 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 2.7590520681E-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: -30.97032409726467 -3.09703e+01 2.66510e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -175.31932429918933 -1.44349e+02 2.74617e-01 @DF-RHF iter 2: -290.03813694110778 -1.14719e+02 1.57802e-01 DIIS @DF-RHF iter 3: -295.28207234237499 -5.24394e+00 3.14389e-02 DIIS @DF-RHF iter 4: -296.68627489387569 -1.40420e+00 7.29728e-03 DIIS @DF-RHF iter 5: -296.72522776857090 -3.89529e-02 1.30339e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72743014027446 -2.20237e-03 1.71034e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72743165509155 -1.51482e-06 2.31154e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72743165509507 -3.52429e-12 1.66053e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.439437 2Ap -5.287966 3Ap -5.287793 1App -5.287641 4Ap -1.981507 5Ap -1.981488 2App -1.981341 3App -1.981165 6Ap -1.981134 7Ap -0.585688 4App -0.107155 8Ap -0.106613 9Ap -0.106148 Virtual: 10Ap 0.202102 11Ap 0.247253 12Ap 0.294005 5App 0.346399 13Ap 0.346935 14Ap 0.372412 15Ap 0.422335 16Ap 0.445101 17Ap 0.491615 6App 0.515585 18Ap 0.538306 19Ap 0.590509 20Ap 0.646585 7App 0.651626 21Ap 0.661940 22Ap 0.710539 8App 0.725860 23Ap 0.737522 24Ap 0.786009 25Ap 0.815914 9App 0.816465 10App 0.829417 26Ap 0.839030 27Ap 0.856124 11App 0.880297 28Ap 0.885795 12App 0.888520 29Ap 0.898909 30Ap 0.929917 31Ap 0.966481 13App 1.013792 32Ap 1.052510 33Ap 1.095146 34Ap 1.173009 35Ap 1.188001 36Ap 1.244234 37Ap 1.265693 38Ap 1.388247 39Ap 1.463103 14App 1.644104 40Ap 1.710260 41Ap 1.782402 42Ap 1.811304 43Ap 1.855947 44Ap 1.896281 45Ap 1.946173 46Ap 2.016623 15App 2.074057 47Ap 2.113411 16App 2.134376 17App 2.177650 48Ap 2.184333 49Ap 2.259130 18App 2.276672 50Ap 2.307875 19App 2.309232 51Ap 2.352706 20App 2.387687 21App 2.405169 52Ap 2.415191 53Ap 2.443707 54Ap 2.470358 22App 2.514886 55Ap 2.515709 56Ap 2.574108 23App 2.589547 57Ap 2.722645 58Ap 2.765410 59Ap 2.787021 24App 2.810873 60Ap 2.840106 25App 2.972557 61Ap 2.978956 26App 2.984458 62Ap 3.056959 63Ap 3.109438 64Ap 3.177070 27App 3.258694 65Ap 3.261559 66Ap 3.287759 67Ap 3.341993 68Ap 3.401817 69Ap 3.530372 70Ap 3.561928 28App 3.584712 71Ap 3.636867 72Ap 3.757318 29App 4.022808 73Ap 4.024687 30App 4.053983 31App 4.131668 32App 4.173887 33App 4.184898 34App 4.227891 74Ap 4.371273 35App 4.379898 75Ap 4.425247 36App 4.471890 76Ap 4.489795 37App 4.513371 77Ap 4.573981 78Ap 4.753544 79Ap 4.877753 80Ap 5.007186 81Ap 5.106683 82Ap 5.169455 38App 5.298082 83Ap 5.336198 84Ap 5.529045 85Ap 5.991705 86Ap 6.280243 87Ap 6.330359 88Ap 6.407716 89Ap 6.479611 39App 19.432640 90Ap 19.494212 91Ap 19.571041 92Ap 19.661100 93Ap 19.812792 94Ap 26.849016 95Ap 26.963137 96Ap 27.029087 97Ap 56.786645 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72743165509507 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2247118553617611 Two-Electron Energy = 228.4972802002666583 Total Energy = -296.7274316550950743 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 3.707450795767 -0.420388224128 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13283 B = 0.00925 C = 0.00867 [cm^-1] Rotational constants: A = 3982.20935 B = 277.44068 C = 259.81111 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1322453916E-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: -296.73190715335693 -2.96732e+02 1.12210e-03 @DF-RHF iter 1: -296.74245176065347 -1.05446e-02 1.53188e-04 @DF-RHF iter 2: -296.74343392330638 -9.82163e-04 4.89575e-05 DIIS @DF-RHF iter 3: -296.74356998492431 -1.36062e-04 1.45665e-05 DIIS @DF-RHF iter 4: -296.74357497488978 -4.98997e-06 4.57575e-06 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74357579040958 -8.15520e-07 3.73172e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357579040958 0.00000e+00 3.64872e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464603 2Ap -5.312789 1App -5.312787 3Ap -5.312785 4Ap -2.006689 5Ap -2.006687 2App -2.006687 6Ap -2.006680 3App -2.006680 7Ap -0.607668 4App -0.126067 8Ap -0.126034 9Ap -0.126026 Virtual: 10Ap 0.138769 11Ap 0.166386 12Ap 0.171682 5App 0.181715 13Ap 0.186025 14Ap 0.195029 15Ap 0.226518 6App 0.233841 16Ap 0.248570 17Ap 0.263621 18Ap 0.266531 7App 0.276116 19Ap 0.301362 20Ap 0.314385 8App 0.319706 21Ap 0.328525 22Ap 0.335238 9App 0.336411 23Ap 0.344370 10App 0.350821 24Ap 0.365500 25Ap 0.372758 11App 0.384948 26Ap 0.386527 12App 0.395418 27Ap 0.395991 28Ap 0.403510 29Ap 0.413739 30Ap 0.433333 13App 0.436402 14App 0.443849 31Ap 0.443921 32Ap 0.446053 33Ap 0.465737 15App 0.474064 34Ap 0.481802 35Ap 0.493564 16App 0.502092 36Ap 0.510271 37Ap 0.519074 17App 0.526146 38Ap 0.538820 18App 0.552770 39Ap 0.561210 40Ap 0.562310 19App 0.569182 41Ap 0.573253 20App 0.583245 42Ap 0.584525 21App 0.591427 43Ap 0.600362 44Ap 0.615582 45Ap 0.636977 46Ap 0.643060 22App 0.647496 47Ap 0.650398 48Ap 0.658653 49Ap 0.673545 50Ap 0.680165 23App 0.693729 51Ap 0.696014 52Ap 0.714091 24App 0.716772 25App 0.721481 53Ap 0.731796 54Ap 0.747310 26App 0.748699 55Ap 0.760237 27App 0.766683 28App 0.770675 56Ap 0.782280 29App 0.798381 57Ap 0.807620 58Ap 0.817892 59Ap 0.847691 60Ap 0.852728 61Ap 0.854672 30App 0.854941 31App 0.861231 62Ap 0.867287 63Ap 0.885263 64Ap 0.890606 65Ap 0.899419 66Ap 0.916341 32App 0.932855 33App 0.943075 67Ap 0.962923 68Ap 0.980776 69Ap 0.993557 70Ap 1.033139 34App 1.034091 71Ap 1.051320 35App 1.053169 72Ap 1.072114 73Ap 1.090586 74Ap 1.112119 75Ap 1.141050 76Ap 1.150171 36App 1.169422 77Ap 1.208091 78Ap 1.242210 79Ap 1.327034 80Ap 1.334433 37App 1.358734 81Ap 1.377440 38App 1.389045 82Ap 1.389474 39App 1.393870 83Ap 1.396789 40App 1.407182 84Ap 1.414169 85Ap 1.427123 41App 1.436793 86Ap 1.448353 42App 1.451554 87Ap 1.456759 43App 1.509929 88Ap 1.511049 89Ap 1.514379 44App 1.521431 90Ap 1.524115 45App 1.539098 91Ap 1.539324 92Ap 1.563742 46App 1.577167 93Ap 1.581159 94Ap 1.611610 95Ap 1.617347 47App 1.635160 96Ap 1.645065 97Ap 1.664537 48App 1.681421 98Ap 1.689550 49App 1.697790 99Ap 1.699488 100Ap 1.723510 101Ap 1.725911 50App 1.733743 51App 1.746301 102Ap 1.757912 103Ap 1.769766 104Ap 1.788386 105Ap 1.793510 52App 1.798246 106Ap 1.813231 53App 1.850345 107Ap 1.865645 108Ap 1.876827 54App 1.878300 109Ap 1.896683 110Ap 1.936385 55App 1.939169 111Ap 1.948789 112Ap 1.959896 113Ap 1.982878 56App 1.990093 114Ap 1.990652 57App 2.043236 115Ap 2.058634 58App 2.079813 116Ap 2.087940 117Ap 2.093026 59App 2.117606 118Ap 2.160520 119Ap 2.183556 60App 2.204900 120Ap 2.210142 121Ap 2.250601 122Ap 2.277549 61App 2.283300 123Ap 2.310334 62App 2.318435 124Ap 2.404659 125Ap 2.448339 63App 2.507976 64App 2.523235 126Ap 2.541609 127Ap 2.553021 128Ap 2.594663 129Ap 2.612528 130Ap 2.633344 65App 2.731330 131Ap 2.751374 132Ap 2.769163 66App 2.838098 133Ap 2.854016 134Ap 2.967146 135Ap 3.028632 136Ap 3.128437 137Ap 3.211123 138Ap 3.225640 139Ap 3.286018 140Ap 3.397379 141Ap 3.413137 142Ap 3.590576 143Ap 3.654725 67App 3.751939 144Ap 3.758085 68App 3.758717 69App 3.762651 145Ap 3.784673 70App 3.811185 71App 3.842869 146Ap 3.855538 72App 3.877824 147Ap 3.879652 73App 3.940717 74App 3.964316 75App 3.995599 148Ap 3.997779 76App 4.002080 149Ap 4.058012 150Ap 4.064788 77App 4.079533 151Ap 4.088245 152Ap 4.151621 78App 4.153700 79App 4.161448 153Ap 4.196665 154Ap 4.211895 155Ap 4.275928 156Ap 4.292995 80App 4.311514 157Ap 4.344083 81App 4.370264 158Ap 4.383156 159Ap 4.420338 160Ap 4.442047 82App 4.465250 161Ap 4.500617 83App 4.501687 84App 4.537929 162Ap 4.555517 163Ap 4.579609 85App 4.617146 164Ap 4.655553 165Ap 4.702431 86App 4.718989 166Ap 4.725187 167Ap 4.727426 87App 4.732179 88App 4.756444 89App 4.763822 168Ap 4.787750 169Ap 4.804317 90App 4.809669 91App 4.837075 170Ap 4.849162 171Ap 4.851949 172Ap 4.879767 92App 4.894311 173Ap 4.906451 93App 4.911653 174Ap 4.925167 94App 4.944430 175Ap 4.965263 95App 4.968185 96App 4.986270 97App 5.001101 176Ap 5.015980 177Ap 5.020628 98App 5.023884 99App 5.039579 178Ap 5.043906 179Ap 5.081759 180Ap 5.093145 181Ap 5.139601 100App 5.147610 101App 5.163637 182Ap 5.166852 183Ap 5.196180 184Ap 5.236614 102App 5.252496 185Ap 5.259499 186Ap 5.308058 187Ap 5.317811 188Ap 5.371896 103App 5.394894 189Ap 5.412769 190Ap 5.451796 191Ap 5.491123 192Ap 5.546583 104App 5.573871 193Ap 5.574956 194Ap 5.596987 195Ap 5.623802 196Ap 5.643633 197Ap 5.690897 198Ap 5.768054 199Ap 5.875121 200Ap 5.923043 201Ap 5.948111 202Ap 6.006138 203Ap 6.041431 105App 6.059934 204Ap 6.142528 106App 6.171103 205Ap 6.290601 107App 6.305251 206Ap 6.317356 108App 6.396417 109App 6.442512 207Ap 6.454011 110App 6.531867 208Ap 6.545900 111App 6.547182 112App 6.604891 209Ap 6.632816 113App 6.681008 210Ap 6.710704 114App 6.841706 211Ap 6.846435 115App 6.868840 212Ap 6.889358 213Ap 7.034007 214Ap 7.068040 116App 7.152706 215Ap 7.221888 216Ap 7.236815 117App 7.275134 118App 7.373052 217Ap 7.376582 119App 7.438292 120App 7.470223 121App 7.492399 122App 7.511784 218Ap 7.547483 123App 7.610682 124App 7.639529 219Ap 7.686670 220Ap 7.747772 125App 7.855316 221Ap 7.912070 126App 7.975350 222Ap 8.038480 223Ap 8.059833 224Ap 8.148461 225Ap 8.182655 226Ap 8.267408 227Ap 8.430000 228Ap 8.490467 229Ap 8.758003 230Ap 8.787442 231Ap 8.915846 232Ap 8.935782 233Ap 9.092233 234Ap 9.492338 235Ap 9.545823 236Ap 9.597504 237Ap 9.701427 238Ap 9.894049 239Ap 9.971208 240Ap 11.571388 241Ap 11.754663 242Ap 15.016485 243Ap 15.100413 244Ap 15.454851 127App 35.513870 245Ap 35.582121 246Ap 35.823201 247Ap 44.129816 248Ap 67.475987 249Ap 67.656600 250Ap 94.766762 251Ap 94.902226 252Ap 95.367036 253Ap 119.050310 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74357579040958 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6427885268578848 Two-Electron Energy = 227.8992127364483053 Total Energy = -296.7435757904095794 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: 175.1517 Y: -19.8605 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -182.1585 Y: 20.6547 Z: 0.0000 Dipole Moment: [e a0] X: -7.0068 Y: 0.7943 Z: 0.0000 Total: 7.0517 Dipole Moment: [D] X: -17.8095 Y: 2.0188 Z: 0.0000 Total: 17.9235 *** tstop() called on g1 at Wed Mar 13 12:37:28 2019 Module time: user time = 93.47 seconds = 1.56 minutes system time = 0.64 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 93.47 seconds = 1.56 minutes system time = 0.64 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435757904095794 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2131991963988738 [Eh] Opposite-Spin Energy = -0.3851981460165828 [Eh] Correlation Energy = -0.5983973424154566 [Eh] Total Energy = -297.3419731328250464 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0710663987996246 [Eh] SCS Opposite-Spin Energy = -0.4622377752198993 [Eh] SCS Correlation Energy = -0.5333041740195239 [Eh] SCS Total Energy = -297.2768799644290993 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:37:32 2019 Module time: user time = 9.59 seconds = 0.16 minutes system time = 0.28 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 103.07 seconds = 1.72 minutes system time = 0.92 seconds = 0.02 minutes total time = 37 seconds = 0.62 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34197313282505) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:37:32 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: cs Full point group: Cs 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) 3.707450795767 -0.420388224128 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13283 B = 0.00925 C = 0.00867 [cm^-1] Rotational constants: A = 3982.20935 B = 277.44068 C = 259.81111 [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' 97 97 0 0 0 0 A" 39 39 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 2.7590520681E-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: -241.08485530649043 -2.41085e+02 8.33425e-02 @DF-RHF iter 1: -243.22987016546773 -2.14501e+00 1.03488e-02 @DF-RHF iter 2: -243.36133529343846 -1.31465e-01 4.27784e-03 DIIS @DF-RHF iter 3: -243.38527728627378 -2.39420e-02 1.01210e-03 DIIS @DF-RHF iter 4: -243.38754798236707 -2.27070e-03 2.60206e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38772468136267 -1.76699e-04 8.23690e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38772468320207 -1.83940e-09 4.57907e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793948 2Ap -15.792379 3Ap -15.792043 4Ap -11.601176 5Ap -11.447567 6Ap -1.525504 7Ap -1.389877 8Ap -1.375775 9Ap -1.136106 10Ap -1.037930 11Ap -0.980018 12Ap -0.940687 13Ap -0.865229 14Ap -0.861644 1App -0.827950 15Ap -0.801297 2App -0.746829 16Ap -0.727907 3App -0.623887 4App -0.594384 Virtual: 17Ap -0.025731 5App 0.005922 18Ap 0.010002 19Ap 0.021953 20Ap 0.045694 21Ap 0.074495 22Ap 0.104068 23Ap 0.111599 6App 0.114453 7App 0.122332 24Ap 0.125516 25Ap 0.175905 26Ap 0.186396 27Ap 0.224643 28Ap 0.310898 29Ap 0.325588 30Ap 0.349705 31Ap 0.383632 8App 0.471230 32Ap 0.488130 33Ap 0.519384 9App 0.533870 34Ap 0.543106 35Ap 0.569166 36Ap 0.574792 37Ap 0.697156 38Ap 0.712755 39Ap 0.716502 10App 0.723389 40Ap 0.744277 41Ap 0.770518 11App 0.815822 42Ap 0.824518 12App 0.833084 43Ap 0.850437 13App 0.874614 44Ap 0.885007 45Ap 0.903977 46Ap 0.922210 14App 0.929785 47Ap 0.945995 15App 0.966538 48Ap 0.979734 49Ap 1.019153 16App 1.045119 50Ap 1.054514 51Ap 1.090152 52Ap 1.106653 53Ap 1.164019 54Ap 1.202111 17App 1.236820 55Ap 1.285811 18App 1.291134 19App 1.300649 56Ap 1.309430 20App 1.378754 21App 1.407900 57Ap 1.420528 58Ap 1.442353 59Ap 1.524189 22App 1.618359 23App 1.671610 60Ap 1.749469 61Ap 1.798300 24App 1.850510 25App 1.891940 62Ap 1.895891 26App 1.940327 63Ap 1.945570 64Ap 1.954332 65Ap 1.982416 66Ap 2.007661 67Ap 2.014228 27App 2.068754 68Ap 2.101837 69Ap 2.152975 70Ap 2.199254 71Ap 2.297063 72Ap 2.378799 28App 2.426637 73Ap 2.426889 74Ap 2.435048 75Ap 2.501989 76Ap 2.586938 29App 2.598138 77Ap 2.639974 30App 2.654377 31App 2.686299 32App 2.781622 78Ap 2.808282 33App 2.927767 34App 2.975395 79Ap 3.073969 35App 3.115695 80Ap 3.141526 81Ap 3.183376 82Ap 3.184828 83Ap 3.264797 84Ap 3.346151 85Ap 3.393236 86Ap 3.448506 87Ap 3.814179 88Ap 3.878010 36App 7.677816 89Ap 7.707553 90Ap 7.769350 91Ap 9.194740 37App 10.105413 92Ap 10.110466 38App 10.115648 93Ap 10.146289 94Ap 10.417085 39App 53.902738 95Ap 54.030892 96Ap 54.281430 97Ap 128.510846 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38772468320207 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9372408586747270 Two-Electron Energy = 266.1064842911453070 Total Energy = -243.3877246832020660 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 3.707450795767 -0.420388224128 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13283 B = 0.00925 C = 0.00867 [cm^-1] Rotational constants: A = 3982.20935 B = 277.44068 C = 259.81111 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1322453916E-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: -243.52172144003558 -2.43522e+02 1.33962e-02 @DF-RHF iter 1: -243.66285635200614 -1.41135e-01 4.22808e-04 @DF-RHF iter 2: -243.66377408037462 -9.17728e-04 7.46247e-05 DIIS @DF-RHF iter 3: -243.66383589352068 -6.18131e-05 2.75988e-05 DIIS @DF-RHF iter 4: -243.66384520072654 -9.30721e-06 6.95274e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66384617217994 -9.71453e-07 1.46764e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66384617218009 -1.42109e-13 1.14855e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789411 2Ap -15.789385 3Ap -15.787225 4Ap -11.595689 5Ap -11.440088 6Ap -1.535158 7Ap -1.400413 8Ap -1.387115 9Ap -1.142926 10Ap -1.041960 11Ap -0.976927 12Ap -0.938314 13Ap -0.861657 14Ap -0.858949 1App -0.826190 15Ap -0.797538 2App -0.745514 16Ap -0.727144 3App -0.622252 4App -0.592799 Virtual: 17Ap -0.083929 18Ap -0.059459 19Ap -0.057874 5App -0.052223 20Ap -0.033305 21Ap -0.030494 22Ap -0.011270 6App -0.010596 23Ap -0.005900 24Ap 0.018620 7App 0.020734 25Ap 0.040869 26Ap 0.045377 8App 0.051559 27Ap 0.052311 28Ap 0.060737 9App 0.061352 10App 0.066876 29Ap 0.076900 30Ap 0.091396 31Ap 0.096673 11App 0.099012 12App 0.111800 32Ap 0.118034 13App 0.129996 33Ap 0.131275 34Ap 0.136225 35Ap 0.140743 36Ap 0.152166 14App 0.157770 37Ap 0.159417 38Ap 0.167323 15App 0.180832 39Ap 0.187747 40Ap 0.194466 16App 0.196605 41Ap 0.204122 42Ap 0.219621 17App 0.223842 43Ap 0.228296 44Ap 0.238922 18App 0.245114 45Ap 0.248688 46Ap 0.256827 19App 0.257342 47Ap 0.269692 48Ap 0.283296 49Ap 0.283740 20App 0.291284 50Ap 0.303361 51Ap 0.321875 21App 0.328495 52Ap 0.330370 22App 0.332412 53Ap 0.332926 23App 0.339541 54Ap 0.355406 55Ap 0.360234 56Ap 0.366894 57Ap 0.392210 58Ap 0.400194 59Ap 0.408850 24App 0.414645 60Ap 0.420913 61Ap 0.423825 25App 0.426832 62Ap 0.439602 26App 0.446937 63Ap 0.453061 64Ap 0.469157 65Ap 0.479868 27App 0.487612 66Ap 0.496275 67Ap 0.510171 68Ap 0.519291 28App 0.531568 69Ap 0.545316 29App 0.550872 30App 0.558280 70Ap 0.561937 71Ap 0.567496 31App 0.583527 32App 0.588270 72Ap 0.591741 33App 0.625470 73Ap 0.630451 74Ap 0.645202 75Ap 0.661570 34App 0.664038 35App 0.671547 76Ap 0.679733 77Ap 0.706785 78Ap 0.718901 79Ap 0.736956 36App 0.745248 80Ap 0.758648 81Ap 0.772394 82Ap 0.778708 37App 0.784400 38App 0.790720 83Ap 0.799859 84Ap 0.805046 85Ap 0.823556 86Ap 0.845395 87Ap 0.855481 88Ap 0.881907 89Ap 0.896482 90Ap 0.902826 39App 0.927793 91Ap 0.961868 40App 0.964124 92Ap 0.984926 93Ap 0.995342 94Ap 1.004390 41App 1.007869 95Ap 1.022278 96Ap 1.049998 42App 1.061317 97Ap 1.062061 43App 1.068664 98Ap 1.088522 44App 1.095176 99Ap 1.135038 45App 1.140674 100Ap 1.160847 101Ap 1.183836 46App 1.186388 47App 1.206122 102Ap 1.210774 48App 1.258654 103Ap 1.284391 104Ap 1.303425 49App 1.314912 105Ap 1.323618 106Ap 1.342169 107Ap 1.371278 108Ap 1.379094 50App 1.381399 109Ap 1.402234 110Ap 1.437308 111Ap 1.461610 112Ap 1.478535 51App 1.503356 113Ap 1.527330 114Ap 1.545838 52App 1.560234 115Ap 1.577831 116Ap 1.606465 117Ap 1.616305 53App 1.637836 118Ap 1.648979 119Ap 1.675549 54App 1.676280 55App 1.720908 120Ap 1.737771 56App 1.817214 57App 1.831221 121Ap 1.832321 58App 1.843925 122Ap 1.848380 59App 1.854513 60App 1.879432 123Ap 1.885254 124Ap 1.910484 125Ap 1.925320 126Ap 1.939998 61App 1.961602 127Ap 1.963638 128Ap 1.987525 129Ap 2.018143 130Ap 2.038736 62App 2.039164 131Ap 2.053529 132Ap 2.111742 133Ap 2.135404 63App 2.163995 64App 2.194790 134Ap 2.218859 135Ap 2.271960 136Ap 2.277434 65App 2.279497 137Ap 2.317877 138Ap 2.370977 139Ap 2.392459 140Ap 2.422931 141Ap 2.514088 66App 2.553629 142Ap 2.609772 67App 2.632176 143Ap 2.652084 68App 2.697507 144Ap 2.728241 145Ap 2.772910 146Ap 2.816591 147Ap 2.848977 69App 2.888899 148Ap 2.895716 149Ap 2.956282 150Ap 2.974900 70App 2.993668 71App 3.006630 151Ap 3.032677 152Ap 3.056855 72App 3.069942 153Ap 3.072052 154Ap 3.091046 73App 3.152637 74App 3.163194 75App 3.187261 155Ap 3.202989 156Ap 3.226488 157Ap 3.278191 158Ap 3.286298 76App 3.287537 77App 3.301011 159Ap 3.304901 78App 3.309964 79App 3.336233 80App 3.354350 160Ap 3.355148 161Ap 3.374758 162Ap 3.391522 163Ap 3.426786 164Ap 3.454312 81App 3.487561 165Ap 3.519022 82App 3.524386 166Ap 3.565150 167Ap 3.585309 168Ap 3.598736 83App 3.598833 84App 3.634449 85App 3.664891 169Ap 3.676651 170Ap 3.704445 171Ap 3.713509 86App 3.765049 172Ap 3.787064 87App 3.826963 173Ap 3.860682 174Ap 3.883034 88App 3.905314 89App 3.939454 175Ap 3.941353 176Ap 3.956581 90App 4.020464 177Ap 4.036153 91App 4.049677 178Ap 4.095582 179Ap 4.124687 92App 4.134166 180Ap 4.156118 93App 4.180983 94App 4.207445 181Ap 4.219216 95App 4.223835 96App 4.240243 182Ap 4.248037 183Ap 4.271815 184Ap 4.285345 97App 4.288684 185Ap 4.313884 98App 4.352399 186Ap 4.365860 99App 4.393359 187Ap 4.405779 188Ap 4.434329 189Ap 4.457950 100App 4.463345 190Ap 4.490927 191Ap 4.520170 192Ap 4.546990 193Ap 4.585621 194Ap 4.597264 195Ap 4.620645 196Ap 4.659695 101App 4.675174 197Ap 4.742006 198Ap 4.824115 199Ap 4.887515 200Ap 4.931732 201Ap 4.946360 202Ap 4.957881 102App 4.969038 103App 4.981066 104App 5.022924 203Ap 5.030530 105App 5.069210 204Ap 5.069383 106App 5.075960 205Ap 5.142282 107App 5.150173 108App 5.204507 206Ap 5.246186 109App 5.277187 207Ap 5.289672 208Ap 5.353878 209Ap 5.393083 110App 5.395067 111App 5.411138 210Ap 5.467018 211Ap 5.506146 112App 5.516931 212Ap 5.563358 213Ap 5.577844 113App 5.578270 114App 5.615044 214Ap 5.640169 215Ap 5.682083 115App 5.744979 216Ap 5.793828 116App 5.796770 217Ap 5.827370 117App 5.855547 118App 5.870251 218Ap 5.899425 219Ap 5.943100 220Ap 6.010155 119App 6.015882 221Ap 6.051381 120App 6.088354 222Ap 6.113119 223Ap 6.154062 224Ap 6.178399 225Ap 6.325921 226Ap 6.447954 227Ap 6.608846 228Ap 6.742219 229Ap 6.835135 230Ap 6.985116 231Ap 7.072531 232Ap 7.164350 233Ap 7.170850 234Ap 7.331639 121App 9.997436 122App 10.041523 235Ap 10.042458 123App 10.045705 236Ap 10.059577 237Ap 10.068874 124App 10.099300 238Ap 10.150715 239Ap 10.207214 240Ap 10.467466 125App 12.524761 241Ap 12.561565 126App 12.579660 242Ap 12.664622 243Ap 12.888641 244Ap 17.249168 245Ap 24.435762 246Ap 24.746883 247Ap 34.026756 248Ap 34.117974 249Ap 34.569907 127App 83.988714 250Ap 84.068814 251Ap 84.344200 252Ap 88.519153 253Ap 289.187664 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66384617218009 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5004486846687541 Two-Electron Energy = 266.3935706281612852 Total Energy = -243.6638461721801150 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: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0116 Y: 0.5629 Z: 0.0000 Total: 0.5630 Dipole Moment: [D] X: 0.0295 Y: 1.4307 Z: 0.0000 Total: 1.4310 *** tstop() called on g1 at Wed Mar 13 12:38:08 2019 Module time: user time = 105.01 seconds = 1.75 minutes system time = 0.52 seconds = 0.01 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 208.08 seconds = 3.47 minutes system time = 1.44 seconds = 0.02 minutes total time = 73 seconds = 1.22 minutes *** tstart() called on g1 *** at Wed Mar 13 12:38:08 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6638461721800866 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393369618724736 [Eh] Opposite-Spin Energy = -0.8069700402464639 [Eh] Correlation Energy = -1.0463070021189376 [Eh] Total Energy = -244.7101531742990232 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797789872908245 [Eh] SCS Opposite-Spin Energy = -0.9683640482957566 [Eh] SCS Correlation Energy = -1.0481430355865811 [Eh] SCS Total Energy = -244.7119892077666634 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:38:12 2019 Module time: user time = 10.69 seconds = 0.18 minutes system time = 0.32 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 218.77 seconds = 3.65 minutes system time = 1.76 seconds = 0.03 minutes total time = 77 seconds = 1.28 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71015317429902) ==> 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 12:38:12 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: cs Full point group: Cs 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 3.707450795767 -0.420388224128 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13283 B = 0.00925 C = 0.00867 [cm^-1] Rotational constants: A = 3982.20935 B = 277.44068 C = 259.81111 [MHz] Nuclear repulsion = 334.759836060832015 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' 97 97 0 0 0 0 A" 39 39 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 2.7590520681E-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: -288.45444091989236 -2.88454e+02 2.74663e-01 @DF-RHF iter 1: -432.42610732783220 -1.43972e+02 2.52092e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -418.43432796068760 1.39918e+01 2.20136e-01 DIIS @DF-RHF iter 3: -508.34953974245116 -8.99152e+01 1.11419e-01 DIIS @DF-RHF iter 4: -456.95690858198680 5.13926e+01 1.18099e-01 DIIS @DF-RHF iter 5: -531.07812024278667 -7.41212e+01 4.33466e-02 DIIS @DF-RHF iter 6: -539.86732957757442 -8.78921e+00 1.29754e-02 DIIS @DF-RHF iter 7: -540.17384779104202 -3.06518e-01 5.18873e-03 DIIS @DF-RHF iter 8: -540.22014604001436 -4.62982e-02 2.67970e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.23813945124823 -1.79934e-02 8.86680e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.23817321862487 -3.37674e-05 3.53420e-07 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.23817321915419 -5.29326e-10 2.31282e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.657703 2Ap -15.636918 3Ap -15.604018 4Ap -11.444372 5Ap -11.303578 6Ap -7.599385 7Ap -5.449222 8Ap -5.447662 1App -5.446782 9Ap -2.143541 10Ap -2.142831 2App -2.141901 3App -2.140629 11Ap -2.140549 12Ap -1.371505 13Ap -1.232135 14Ap -1.226946 15Ap -0.984692 16Ap -0.893187 17Ap -0.833367 18Ap -0.792100 19Ap -0.766849 20Ap -0.716767 21Ap -0.699958 4App -0.675264 22Ap -0.641629 5App -0.604791 23Ap -0.580142 6App -0.484724 7App -0.428075 24Ap -0.275556 25Ap -0.269958 8App -0.265361 Virtual: 26Ap 0.114126 27Ap 0.148156 9App 0.156635 28Ap 0.184503 29Ap 0.214210 30Ap 0.240745 10App 0.240809 31Ap 0.254744 32Ap 0.293154 33Ap 0.361724 34Ap 0.393418 35Ap 0.459617 36Ap 0.477241 37Ap 0.509280 38Ap 0.559654 11App 0.608176 39Ap 0.613943 40Ap 0.652624 12App 0.665823 41Ap 0.674921 42Ap 0.679238 13App 0.684615 43Ap 0.698524 14App 0.707577 44Ap 0.725340 15App 0.729089 45Ap 0.733721 46Ap 0.750475 47Ap 0.800250 48Ap 0.833290 49Ap 0.851807 16App 0.860815 50Ap 0.866550 51Ap 0.899339 52Ap 0.911371 17App 0.957097 53Ap 0.986414 18App 0.987733 54Ap 1.031464 55Ap 1.065926 56Ap 1.086005 19App 1.111314 57Ap 1.130979 58Ap 1.195326 59Ap 1.268444 60Ap 1.333469 61Ap 1.355023 20App 1.381912 21App 1.423854 22App 1.450034 62Ap 1.461381 23App 1.528703 24App 1.564879 63Ap 1.570296 64Ap 1.585589 65Ap 1.675624 25App 1.755312 26App 1.828219 66Ap 1.887861 67Ap 1.942922 27App 1.992648 28App 2.035863 68Ap 2.039455 69Ap 2.082931 29App 2.086197 70Ap 2.105024 71Ap 2.131583 72Ap 2.156402 73Ap 2.163811 30App 2.219256 74Ap 2.248466 75Ap 2.307285 76Ap 2.343155 77Ap 2.445927 78Ap 2.528520 79Ap 2.568586 31App 2.577949 80Ap 2.579885 81Ap 2.648387 82Ap 2.738126 32App 2.751454 83Ap 2.788090 33App 2.803982 34App 2.828798 35App 2.937353 84Ap 2.953376 36App 3.077482 37App 3.130661 85Ap 3.221969 38App 3.263109 86Ap 3.296984 87Ap 3.335534 88Ap 3.336901 89Ap 3.416410 90Ap 3.492645 91Ap 3.538760 92Ap 3.607128 93Ap 3.974037 94Ap 4.027836 39App 19.273907 95Ap 19.346357 96Ap 19.491190 97Ap 56.628165 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.23817321915419 => Energetics <= Nuclear Repulsion Energy = 334.7598360608320149 One-Electron Energy = -1513.9118268678516870 Two-Electron Energy = 638.9138175878655375 Total Energy = -540.2381732191541914 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 3.707450795767 -0.420388224128 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13283 B = 0.00925 C = 0.00867 [cm^-1] Rotational constants: A = 3982.20935 B = 277.44068 C = 259.81111 [MHz] Nuclear repulsion = 334.759836060832015 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1322453916E-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: -540.37708690165869 -5.40377e+02 1.34633e-02 @DF-RHF iter 1: -540.52675075869661 -1.49664e-01 4.44336e-04 @DF-RHF iter 2: -540.52824427286555 -1.49351e-03 9.06002e-05 DIIS @DF-RHF iter 3: -540.52837065026961 -1.26377e-04 3.99231e-05 DIIS @DF-RHF iter 4: -540.52839076822636 -2.01180e-05 1.06938e-05 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.52839395695867 -3.18873e-06 5.87222e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.52839395695946 -7.95808e-13 9.88093e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.652816 2Ap -15.633638 3Ap -15.603963 4Ap -11.439319 5Ap -11.295852 6Ap -7.614374 7Ap -5.463000 8Ap -5.462667 1App -5.462319 9Ap -2.157582 10Ap -2.157095 2App -2.156666 3App -2.156438 11Ap -2.156410 12Ap -1.381934 13Ap -1.243891 14Ap -1.238524 15Ap -0.991970 16Ap -0.897505 17Ap -0.832043 18Ap -0.789996 19Ap -0.775856 20Ap -0.714688 21Ap -0.699714 4App -0.673832 22Ap -0.638960 5App -0.602969 23Ap -0.579538 6App -0.482642 7App -0.427702 24Ap -0.287229 25Ap -0.282531 8App -0.277768 Virtual: 26Ap 0.030346 27Ap 0.058330 28Ap 0.076821 9App 0.082821 29Ap 0.086171 30Ap 0.087362 31Ap 0.102407 10App 0.126420 32Ap 0.126429 11App 0.129161 33Ap 0.138307 34Ap 0.170403 35Ap 0.177156 12App 0.178016 36Ap 0.187056 13App 0.191663 37Ap 0.195305 14App 0.205540 38Ap 0.220703 15App 0.225283 39Ap 0.238417 16App 0.244768 40Ap 0.248029 41Ap 0.253122 42Ap 0.263327 43Ap 0.272856 44Ap 0.276797 17App 0.281104 45Ap 0.290428 18App 0.301697 46Ap 0.303850 47Ap 0.316028 48Ap 0.324470 19App 0.324491 49Ap 0.336601 20App 0.343225 50Ap 0.345028 51Ap 0.362145 21App 0.367759 52Ap 0.371782 53Ap 0.378060 22App 0.382402 54Ap 0.392156 55Ap 0.397747 23App 0.404720 56Ap 0.415560 57Ap 0.423578 58Ap 0.428885 24App 0.431976 59Ap 0.446615 25App 0.448942 26App 0.454473 60Ap 0.459430 61Ap 0.462801 62Ap 0.477074 27App 0.479085 63Ap 0.497969 64Ap 0.508892 65Ap 0.515605 66Ap 0.518343 67Ap 0.534633 28App 0.539041 68Ap 0.545501 29App 0.547083 69Ap 0.557386 30App 0.563109 70Ap 0.563739 71Ap 0.582713 31App 0.587277 72Ap 0.589025 73Ap 0.607521 74Ap 0.613458 75Ap 0.622467 32App 0.627117 76Ap 0.640944 33App 0.656228 77Ap 0.682613 78Ap 0.693892 34App 0.700692 79Ap 0.706569 35App 0.709075 36App 0.730079 80Ap 0.732917 81Ap 0.755885 37App 0.760289 82Ap 0.778001 83Ap 0.787206 38App 0.804606 84Ap 0.832304 85Ap 0.848621 86Ap 0.863383 87Ap 0.879207 39App 0.881267 88Ap 0.898881 89Ap 0.914798 40App 0.917345 90Ap 0.920627 41App 0.939023 91Ap 0.951381 92Ap 0.956157 93Ap 0.980153 94Ap 0.996225 95Ap 1.021562 96Ap 1.034229 42App 1.063973 97Ap 1.092129 43App 1.095320 98Ap 1.113443 99Ap 1.116174 100Ap 1.135618 101Ap 1.141298 44App 1.145278 45App 1.164673 102Ap 1.183587 103Ap 1.188181 46App 1.197229 47App 1.210328 104Ap 1.217357 105Ap 1.234509 106Ap 1.241111 48App 1.246998 107Ap 1.254029 49App 1.255929 50App 1.282891 108Ap 1.288459 51App 1.298717 109Ap 1.309352 110Ap 1.321545 52App 1.330174 111Ap 1.345909 112Ap 1.350359 53App 1.386525 113Ap 1.392534 54App 1.415056 114Ap 1.436783 115Ap 1.452502 55App 1.493361 116Ap 1.498009 117Ap 1.503660 118Ap 1.522773 56App 1.535671 119Ap 1.540655 57App 1.575495 120Ap 1.584526 121Ap 1.604904 122Ap 1.619240 58App 1.674061 123Ap 1.676801 124Ap 1.688518 125Ap 1.702742 59App 1.710189 126Ap 1.729154 127Ap 1.763720 128Ap 1.781693 60App 1.785379 129Ap 1.788636 130Ap 1.831809 61App 1.841626 62App 1.878061 131Ap 1.885567 63App 1.896648 132Ap 1.918150 64App 1.942810 133Ap 1.963138 65App 2.015161 134Ap 2.023682 66App 2.051877 135Ap 2.068841 136Ap 2.093625 137Ap 2.102974 67App 2.139047 138Ap 2.155099 139Ap 2.161919 140Ap 2.170385 141Ap 2.196382 142Ap 2.256203 68App 2.355860 143Ap 2.423208 144Ap 2.481466 145Ap 2.491513 146Ap 2.539360 147Ap 2.565622 148Ap 2.647317 69App 2.695747 149Ap 2.740145 70App 2.767412 150Ap 2.833145 71App 2.860432 151Ap 2.900142 152Ap 2.947294 153Ap 2.989235 72App 3.029237 154Ap 3.036765 155Ap 3.099184 156Ap 3.115314 73App 3.134516 74App 3.150894 157Ap 3.174836 158Ap 3.201022 159Ap 3.209116 75App 3.219367 160Ap 3.235896 76App 3.294848 77App 3.302885 78App 3.344523 161Ap 3.346587 162Ap 3.370727 163Ap 3.413801 79App 3.427733 164Ap 3.428611 165Ap 3.446167 80App 3.448186 81App 3.458574 82App 3.481121 166Ap 3.496264 83App 3.501261 167Ap 3.514118 168Ap 3.527039 169Ap 3.566742 170Ap 3.599221 84App 3.603557 85App 3.607210 171Ap 3.612378 86App 3.630131 87App 3.643598 172Ap 3.645234 173Ap 3.658979 88App 3.671110 174Ap 3.701708 175Ap 3.725024 176Ap 3.732920 89App 3.749592 177Ap 3.764423 90App 3.784334 178Ap 3.804201 91App 3.820224 179Ap 3.837034 180Ap 3.872781 181Ap 3.915936 182Ap 3.947994 92App 3.954168 93App 3.976559 183Ap 4.023756 94App 4.045124 184Ap 4.065680 185Ap 4.084919 95App 4.097254 186Ap 4.115094 96App 4.165005 187Ap 4.181692 97App 4.194713 188Ap 4.253837 189Ap 4.287765 98App 4.293968 190Ap 4.304233 99App 4.322345 100App 4.344959 191Ap 4.367790 101App 4.379669 102App 4.387587 192Ap 4.395150 193Ap 4.420555 194Ap 4.433651 103App 4.435239 195Ap 4.469819 104App 4.494675 196Ap 4.510859 105App 4.548126 197Ap 4.577820 198Ap 4.593248 106App 4.609590 199Ap 4.639169 200Ap 4.664024 201Ap 4.698318 202Ap 4.732820 203Ap 4.747973 204Ap 4.773994 205Ap 4.813114 107App 4.822012 206Ap 4.893542 207Ap 4.968126 208Ap 5.039424 209Ap 5.064755 210Ap 5.087430 211Ap 5.106440 108App 5.118460 109App 5.121987 110App 5.167344 212Ap 5.177229 213Ap 5.219980 111App 5.226025 112App 5.230842 214Ap 5.248922 113App 5.299915 215Ap 5.308525 114App 5.356579 216Ap 5.394400 217Ap 5.430872 115App 5.432699 218Ap 5.507691 219Ap 5.539470 116App 5.545649 117App 5.561047 220Ap 5.620208 221Ap 5.658024 118App 5.673324 222Ap 5.712877 119App 5.721406 223Ap 5.723834 120App 5.773330 224Ap 5.786894 225Ap 5.836734 121App 5.890151 122App 5.941863 226Ap 5.942697 227Ap 5.981004 123App 5.997357 124App 6.021738 228Ap 6.041571 229Ap 6.095235 125App 6.172010 230Ap 6.174668 231Ap 6.204459 126App 6.244556 232Ap 6.268668 233Ap 6.313203 234Ap 6.322973 235Ap 6.481280 236Ap 6.612859 237Ap 6.765025 238Ap 6.891352 239Ap 6.986753 240Ap 7.134757 241Ap 7.218818 242Ap 7.313793 243Ap 7.333955 244Ap 7.490147 245Ap 24.591174 246Ap 24.891363 247Ap 34.170393 248Ap 34.284695 249Ap 34.730788 127App 35.364846 250Ap 35.432872 251Ap 35.673739 252Ap 43.981121 253Ap 118.901372 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.52839395695946 => Energetics <= Nuclear Repulsion Energy = 334.7598360608320149 One-Electron Energy = -1514.1136004258023604 Two-Electron Energy = 638.8253704080109401 Total Energy = -540.5283939569594622 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: 175.1517 Y: -19.8605 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -180.3470 Y: 20.9661 Z: 0.0000 Dipole Moment: [e a0] X: -5.1953 Y: 1.1056 Z: 0.0000 Total: 5.3117 Dipole Moment: [D] X: -13.2052 Y: 2.8102 Z: 0.0000 Total: 13.5010 *** tstop() called on g1 at Wed Mar 13 12:38:47 2019 Module time: user time = 111.46 seconds = 1.86 minutes system time = 1.09 seconds = 0.02 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 330.23 seconds = 5.50 minutes system time = 2.85 seconds = 0.05 minutes total time = 112 seconds = 1.87 minutes *** tstart() called on g1 *** at Wed Mar 13 12:38:47 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5283939569594622 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4634073272968409 [Eh] Opposite-Spin Energy = -1.2031566892242802 [Eh] Correlation Energy = -1.6665640165211211 [Eh] Total Energy = -542.1949579734805411 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1544691090989470 [Eh] SCS Opposite-Spin Energy = -1.4437880270691361 [Eh] SCS Correlation Energy = -1.5982571361680831 [Eh] SCS Total Energy = -542.1266510931275207 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:38:52 2019 Module time: user time = 13.82 seconds = 0.23 minutes system time = 0.46 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 344.05 seconds = 5.73 minutes system time = 3.31 seconds = 0.06 minutes total time = 117 seconds = 1.95 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.19495797348054) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.052126307124 0.000000000000 0.000000000000 2 -542.194957973481 -89.628227539481 -89.628227539481 => 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 -89.628228 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 12:38:52 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: cs Full point group: Cs 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 3.807222835555 -0.413639885334 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13273 B = 0.00880 C = 0.00827 [cm^-1] Rotational constants: A = 3979.07523 B = 263.78042 C = 247.78199 [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' 97 97 0 0 0 0 A" 39 39 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 2.7663507341E-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: -30.94894981271716 -3.09489e+01 2.63091e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -174.01346336465042 -1.43065e+02 2.77965e-01 @DF-RHF iter 2: -290.04557071261161 -1.16032e+02 1.55151e-01 DIIS @DF-RHF iter 3: -295.26910005057732 -5.22353e+00 3.19831e-02 DIIS @DF-RHF iter 4: -296.68378397290968 -1.41468e+00 7.49280e-03 DIIS @DF-RHF iter 5: -296.72498166415681 -4.11977e-02 1.36328e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72733685633352 -2.35519e-03 1.82857e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72733867205142 -1.81572e-06 2.79745e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72733867205619 -4.77485e-12 1.91614e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.439206 2Ap -5.287729 3Ap -5.287563 1App -5.287415 4Ap -1.981268 5Ap -1.981253 2App -1.981110 3App -1.980938 6Ap -1.980908 7Ap -0.585500 4App -0.106981 8Ap -0.106484 9Ap -0.105959 Virtual: 10Ap 0.199997 11Ap 0.245310 12Ap 0.291756 5App 0.344428 13Ap 0.344429 14Ap 0.368844 15Ap 0.420635 16Ap 0.442482 17Ap 0.487486 6App 0.512981 18Ap 0.534562 19Ap 0.589033 20Ap 0.643628 7App 0.649270 21Ap 0.659423 22Ap 0.707262 8App 0.723841 23Ap 0.735246 24Ap 0.784935 25Ap 0.812538 9App 0.814616 10App 0.828550 26Ap 0.837881 27Ap 0.852973 11App 0.881662 28Ap 0.884845 12App 0.888501 29Ap 0.897099 30Ap 0.924330 31Ap 0.956541 13App 1.005785 32Ap 1.049652 33Ap 1.088865 34Ap 1.158625 35Ap 1.190101 36Ap 1.238662 37Ap 1.266794 38Ap 1.381899 39Ap 1.451074 14App 1.641577 40Ap 1.707329 41Ap 1.779536 42Ap 1.808679 43Ap 1.853156 44Ap 1.891299 45Ap 1.941866 46Ap 2.009615 15App 2.070867 47Ap 2.103477 16App 2.132670 17App 2.175119 48Ap 2.180712 49Ap 2.251098 18App 2.273672 50Ap 2.301083 19App 2.306572 51Ap 2.349089 20App 2.385079 21App 2.399649 52Ap 2.407798 53Ap 2.440961 54Ap 2.467862 22App 2.512046 55Ap 2.513587 56Ap 2.571190 23App 2.585696 57Ap 2.719072 58Ap 2.760897 59Ap 2.782046 24App 2.807743 60Ap 2.834743 25App 2.969307 61Ap 2.975154 26App 2.980955 62Ap 3.054029 63Ap 3.103734 64Ap 3.173222 27App 3.255028 65Ap 3.258618 66Ap 3.283765 67Ap 3.338818 68Ap 3.397976 69Ap 3.522045 70Ap 3.558158 28App 3.581321 71Ap 3.631975 72Ap 3.752217 73Ap 4.020331 29App 4.020486 30App 4.051050 31App 4.127919 32App 4.170740 33App 4.181186 34App 4.224860 74Ap 4.367766 35App 4.372660 75Ap 4.419958 36App 4.468418 76Ap 4.485061 37App 4.508799 77Ap 4.568780 78Ap 4.747239 79Ap 4.874556 80Ap 5.002401 81Ap 5.103246 82Ap 5.163915 38App 5.295138 83Ap 5.332911 84Ap 5.525608 85Ap 5.982177 86Ap 6.277855 87Ap 6.325329 88Ap 6.404830 89Ap 6.471713 39App 19.431505 90Ap 19.488181 91Ap 19.562991 92Ap 19.620067 93Ap 19.805962 94Ap 26.840722 95Ap 26.951365 96Ap 27.024316 97Ap 56.777438 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72733867205619 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2300487159557179 Two-Electron Energy = 228.5027100438995262 Total Energy = -296.7273386720561916 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 3.807222835555 -0.413639885334 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13273 B = 0.00880 C = 0.00827 [cm^-1] Rotational constants: A = 3979.07523 B = 263.78042 C = 247.78199 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1370792263E-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: -296.73182690864724 -2.96732e+02 1.12546e-03 @DF-RHF iter 1: -296.74244731227509 -1.06204e-02 1.53793e-04 @DF-RHF iter 2: -296.74343312847571 -9.85816e-04 4.90205e-05 DIIS @DF-RHF iter 3: -296.74356920477993 -1.36076e-04 1.45291e-05 DIIS @DF-RHF iter 4: -296.74357414203467 -4.93725e-06 4.55745e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357494593380 -8.03899e-07 3.73925e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357494593465 -8.52651e-13 3.48686e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464599 2Ap -5.312785 1App -5.312783 3Ap -5.312781 4Ap -2.006685 2App -2.006684 5Ap -2.006684 6Ap -2.006677 3App -2.006676 7Ap -0.607667 4App -0.126066 8Ap -0.126034 9Ap -0.126024 Virtual: 10Ap 0.137425 11Ap 0.165379 12Ap 0.172814 5App 0.181797 13Ap 0.186024 14Ap 0.194020 15Ap 0.225299 6App 0.232260 16Ap 0.247367 17Ap 0.262903 18Ap 0.264940 7App 0.274868 19Ap 0.299892 20Ap 0.313519 8App 0.318146 21Ap 0.327046 22Ap 0.333607 9App 0.335785 23Ap 0.342271 10App 0.349533 24Ap 0.363696 25Ap 0.374058 11App 0.382756 26Ap 0.385235 12App 0.392771 27Ap 0.394652 28Ap 0.402095 29Ap 0.411653 30Ap 0.431570 13App 0.435210 31Ap 0.441848 14App 0.442402 32Ap 0.445010 33Ap 0.463746 15App 0.471855 34Ap 0.479705 35Ap 0.491930 16App 0.500104 36Ap 0.508151 37Ap 0.517262 17App 0.523523 38Ap 0.535972 18App 0.551254 39Ap 0.559854 40Ap 0.560610 19App 0.567665 41Ap 0.573188 42Ap 0.582874 20App 0.584188 21App 0.589910 43Ap 0.599859 44Ap 0.615235 45Ap 0.634748 46Ap 0.641354 22App 0.642423 47Ap 0.647509 48Ap 0.655933 49Ap 0.669867 50Ap 0.678277 23App 0.692122 51Ap 0.693805 52Ap 0.712036 24App 0.715865 25App 0.718462 53Ap 0.729542 54Ap 0.745025 26App 0.746145 55Ap 0.756422 27App 0.764713 28App 0.767535 56Ap 0.780333 29App 0.795678 57Ap 0.804871 58Ap 0.814586 59Ap 0.841075 60Ap 0.846118 30App 0.846672 61Ap 0.851978 31App 0.856513 62Ap 0.864729 63Ap 0.883271 64Ap 0.887983 65Ap 0.896620 66Ap 0.911547 32App 0.930242 33App 0.939799 67Ap 0.954052 68Ap 0.979900 69Ap 0.989962 70Ap 1.027164 34App 1.031083 71Ap 1.048866 35App 1.050239 72Ap 1.068404 73Ap 1.086310 74Ap 1.108801 75Ap 1.142445 76Ap 1.147115 36App 1.168019 77Ap 1.206073 78Ap 1.239944 79Ap 1.323821 80Ap 1.326848 37App 1.355544 81Ap 1.370870 82Ap 1.386249 38App 1.390868 83Ap 1.396436 39App 1.397297 40App 1.405382 84Ap 1.410717 85Ap 1.426556 41App 1.432956 86Ap 1.442458 42App 1.448056 87Ap 1.456160 88Ap 1.506960 43App 1.507360 89Ap 1.509191 44App 1.519157 90Ap 1.522946 45App 1.536215 91Ap 1.538959 92Ap 1.561227 46App 1.573759 93Ap 1.575275 94Ap 1.602337 95Ap 1.613980 47App 1.631655 96Ap 1.638649 97Ap 1.660950 48App 1.674614 98Ap 1.688422 49App 1.694697 99Ap 1.696625 100Ap 1.715974 101Ap 1.722902 50App 1.728378 51App 1.739950 102Ap 1.753234 103Ap 1.763037 104Ap 1.785610 52App 1.787298 105Ap 1.789211 106Ap 1.808495 53App 1.844855 107Ap 1.859935 54App 1.868420 108Ap 1.875822 109Ap 1.892061 110Ap 1.929894 55App 1.934470 111Ap 1.948387 112Ap 1.958184 113Ap 1.969239 114Ap 1.984925 56App 1.985581 57App 2.040962 115Ap 2.056159 58App 2.070706 116Ap 2.083040 117Ap 2.088309 59App 2.116375 118Ap 2.155017 119Ap 2.174699 120Ap 2.196809 60App 2.200755 121Ap 2.242513 122Ap 2.274229 61App 2.279757 123Ap 2.288221 62App 2.309824 124Ap 2.390963 125Ap 2.446051 63App 2.504086 64App 2.520161 126Ap 2.537823 127Ap 2.544549 128Ap 2.575129 129Ap 2.605024 130Ap 2.629473 65App 2.727827 131Ap 2.735392 132Ap 2.752116 66App 2.828416 133Ap 2.844236 134Ap 2.958773 135Ap 3.025238 136Ap 3.099531 137Ap 3.201536 138Ap 3.220974 139Ap 3.270710 140Ap 3.393236 141Ap 3.403578 142Ap 3.588210 143Ap 3.648694 67App 3.751260 144Ap 3.756351 68App 3.757572 69App 3.760239 145Ap 3.780894 70App 3.803565 71App 3.836665 146Ap 3.841284 147Ap 3.865596 72App 3.874655 73App 3.938289 74App 3.961269 75App 3.990513 148Ap 3.990961 76App 3.999388 149Ap 4.051757 150Ap 4.058091 77App 4.075978 151Ap 4.089546 152Ap 4.148876 78App 4.150906 79App 4.158335 153Ap 4.191967 154Ap 4.205837 155Ap 4.271599 156Ap 4.286115 80App 4.308281 157Ap 4.340992 81App 4.366107 158Ap 4.378493 159Ap 4.411833 160Ap 4.439145 82App 4.461695 161Ap 4.495972 83App 4.498317 84App 4.530483 162Ap 4.550173 163Ap 4.576178 85App 4.614079 164Ap 4.648501 165Ap 4.697750 86App 4.715638 166Ap 4.722774 167Ap 4.724314 87App 4.727577 88App 4.751497 89App 4.761342 168Ap 4.783355 169Ap 4.800283 90App 4.806579 91App 4.831631 170Ap 4.845574 171Ap 4.848783 172Ap 4.876578 92App 4.892612 173Ap 4.903229 93App 4.908864 174Ap 4.921948 94App 4.941770 175Ap 4.962900 95App 4.964351 96App 4.983372 97App 4.997442 176Ap 5.007250 177Ap 5.017606 98App 5.022651 99App 5.038130 178Ap 5.038930 179Ap 5.078443 180Ap 5.090364 181Ap 5.135201 100App 5.145377 101App 5.160618 182Ap 5.162455 183Ap 5.192139 184Ap 5.233498 102App 5.251022 185Ap 5.253865 186Ap 5.300868 187Ap 5.314259 188Ap 5.356514 103App 5.388655 189Ap 5.406832 190Ap 5.450045 191Ap 5.482780 192Ap 5.543971 104App 5.570855 193Ap 5.572118 194Ap 5.590007 195Ap 5.621791 196Ap 5.637281 197Ap 5.687771 198Ap 5.763670 199Ap 5.872075 200Ap 5.920120 201Ap 5.945609 202Ap 6.000538 203Ap 6.042752 105App 6.056879 204Ap 6.138618 106App 6.168217 205Ap 6.287458 107App 6.302463 206Ap 6.313442 108App 6.393172 109App 6.439722 207Ap 6.450186 110App 6.528969 208Ap 6.542980 111App 6.544651 112App 6.601550 209Ap 6.628361 113App 6.677748 210Ap 6.706199 114App 6.838218 211Ap 6.842470 115App 6.865810 212Ap 6.884720 213Ap 7.028509 214Ap 7.063837 116App 7.148649 215Ap 7.218682 216Ap 7.231392 117App 7.272041 118App 7.369485 217Ap 7.373818 119App 7.434068 120App 7.466955 121App 7.488952 122App 7.504509 218Ap 7.543959 123App 7.603291 124App 7.636408 219Ap 7.682301 220Ap 7.742744 125App 7.848816 221Ap 7.908855 126App 7.972560 222Ap 8.034828 223Ap 8.056463 224Ap 8.143261 225Ap 8.179291 226Ap 8.260953 227Ap 8.424705 228Ap 8.484650 229Ap 8.754790 230Ap 8.784368 231Ap 8.913053 232Ap 8.932056 233Ap 9.083565 234Ap 9.490200 235Ap 9.541844 236Ap 9.590881 237Ap 9.692224 238Ap 9.888440 239Ap 9.961893 240Ap 11.567422 241Ap 11.750193 242Ap 15.013373 243Ap 15.093408 244Ap 15.447017 127App 35.511156 245Ap 35.571017 246Ap 35.804316 247Ap 44.110716 248Ap 67.470327 249Ap 67.652410 250Ap 94.763738 251Ap 94.893828 252Ap 95.356068 253Ap 119.045420 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74357494593465 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6428605764223221 Two-Electron Energy = 227.8992856304876682 Total Energy = -296.7435749459346539 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: 179.8652 Y: -19.5417 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -187.0606 Y: 20.3232 Z: 0.0000 Dipole Moment: [e a0] X: -7.1954 Y: 0.7815 Z: 0.0000 Total: 7.2378 Dipole Moment: [D] X: -18.2890 Y: 1.9864 Z: 0.0000 Total: 18.3965 *** tstop() called on g1 at Wed Mar 13 12:39:21 2019 Module time: user time = 91.10 seconds = 1.52 minutes system time = 0.28 seconds = 0.00 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 435.56 seconds = 7.26 minutes system time = 3.59 seconds = 0.06 minutes total time = 146 seconds = 2.43 minutes *** tstart() called on g1 *** at Wed Mar 13 12:39:21 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435749459346539 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2130179295170125 [Eh] Opposite-Spin Energy = -0.3845723193688941 [Eh] Correlation Energy = -0.5975902488859066 [Eh] Total Energy = -297.3411651948205758 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0710059765056708 [Eh] SCS Opposite-Spin Energy = -0.4614867832426729 [Eh] SCS Correlation Energy = -0.5324927597483438 [Eh] SCS Total Energy = -297.2760677056829763 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:39:25 2019 Module time: user time = 9.67 seconds = 0.16 minutes system time = 0.25 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 445.23 seconds = 7.42 minutes system time = 3.84 seconds = 0.06 minutes total time = 150 seconds = 2.50 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34116519482058) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:39:25 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: cs Full point group: Cs 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) 3.807222835555 -0.413639885334 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13273 B = 0.00880 C = 0.00827 [cm^-1] Rotational constants: A = 3979.07523 B = 263.78042 C = 247.78199 [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' 97 97 0 0 0 0 A" 39 39 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 2.7663507341E-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: -241.08685579094180 -2.41087e+02 8.31185e-02 @DF-RHF iter 1: -243.22986160497899 -2.14301e+00 1.04198e-02 @DF-RHF iter 2: -243.36132628922255 -1.31465e-01 4.27718e-03 DIIS @DF-RHF iter 3: -243.38526135927179 -2.39351e-02 1.01203e-03 DIIS @DF-RHF iter 4: -243.38753169072160 -2.27033e-03 2.53951e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38770836785011 -1.76677e-04 8.23844e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38770836969084 -1.84073e-09 4.51110e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793929 2Ap -15.792398 3Ap -15.792039 4Ap -11.601169 5Ap -11.447566 6Ap -1.525499 7Ap -1.389875 8Ap -1.375768 9Ap -1.136104 10Ap -1.037923 11Ap -0.980012 12Ap -0.940684 13Ap -0.865222 14Ap -0.861636 1App -0.827957 15Ap -0.801297 2App -0.746826 16Ap -0.727909 3App -0.623882 4App -0.594399 Virtual: 17Ap -0.026614 5App 0.006095 18Ap 0.009591 19Ap 0.022153 20Ap 0.045581 21Ap 0.074594 22Ap 0.102833 23Ap 0.111408 6App 0.115278 7App 0.124078 24Ap 0.124684 25Ap 0.175067 26Ap 0.185036 27Ap 0.224513 28Ap 0.309006 29Ap 0.324140 30Ap 0.345386 31Ap 0.380789 8App 0.471043 32Ap 0.490377 33Ap 0.520095 9App 0.533875 34Ap 0.543428 35Ap 0.569150 36Ap 0.575313 37Ap 0.697121 38Ap 0.715659 39Ap 0.718008 10App 0.723441 40Ap 0.743502 41Ap 0.771209 11App 0.816613 42Ap 0.826394 12App 0.835484 43Ap 0.850732 13App 0.883309 44Ap 0.885347 45Ap 0.901297 46Ap 0.927768 14App 0.933540 47Ap 0.944255 15App 0.962481 48Ap 0.980474 49Ap 0.999081 16App 1.046429 50Ap 1.058129 51Ap 1.089534 52Ap 1.104408 53Ap 1.157863 54Ap 1.199775 17App 1.232850 55Ap 1.276554 18App 1.290224 19App 1.300459 56Ap 1.306796 20App 1.378562 21App 1.404891 57Ap 1.419353 58Ap 1.441772 59Ap 1.523505 22App 1.618348 23App 1.669886 60Ap 1.748787 61Ap 1.796939 24App 1.850200 25App 1.891709 62Ap 1.893656 26App 1.940179 63Ap 1.943937 64Ap 1.953646 65Ap 1.980575 66Ap 2.006263 67Ap 2.013974 27App 2.067770 68Ap 2.101721 69Ap 2.150371 70Ap 2.190923 71Ap 2.290776 72Ap 2.359282 73Ap 2.421975 28App 2.425672 74Ap 2.434762 75Ap 2.502002 76Ap 2.582511 29App 2.597313 77Ap 2.639508 30App 2.653936 31App 2.686296 32App 2.780542 78Ap 2.807537 33App 2.927700 34App 2.974561 79Ap 3.072644 35App 3.115665 80Ap 3.140549 81Ap 3.182097 82Ap 3.183540 83Ap 3.264024 84Ap 3.345144 85Ap 3.392747 86Ap 3.444464 87Ap 3.812635 88Ap 3.877633 36App 7.682002 89Ap 7.708691 90Ap 7.753292 91Ap 9.191109 37App 10.110197 92Ap 10.113681 38App 10.116178 93Ap 10.144173 94Ap 10.380697 39App 53.905329 95Ap 54.019963 96Ap 54.214589 97Ap 128.500881 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38770836969084 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9372944206384091 Two-Electron Energy = 266.1065541666201852 Total Energy = -243.3877083696908699 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 3.807222835555 -0.413639885334 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13273 B = 0.00880 C = 0.00827 [cm^-1] Rotational constants: A = 3979.07523 B = 263.78042 C = 247.78199 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1370792263E-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: -243.52175574954606 -2.43522e+02 1.33925e-02 @DF-RHF iter 1: -243.66288476235746 -1.41129e-01 4.22847e-04 @DF-RHF iter 2: -243.66380574634115 -9.20984e-04 7.46771e-05 DIIS @DF-RHF iter 3: -243.66386786528346 -6.21189e-05 2.76067e-05 DIIS @DF-RHF iter 4: -243.66387720123828 -9.33595e-06 6.98038e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66387818137116 -9.80133e-07 1.47975e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66387818137150 -3.41061e-13 1.00765e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789446 2Ap -15.789404 3Ap -15.787234 4Ap -11.595706 5Ap -11.440102 6Ap -1.535175 7Ap -1.400432 8Ap -1.387127 9Ap -1.142943 10Ap -1.041973 11Ap -0.976940 12Ap -0.938325 13Ap -0.861673 14Ap -0.858959 1App -0.826208 15Ap -0.797557 2App -0.745527 16Ap -0.727158 3App -0.622263 4App -0.592821 Virtual: 17Ap -0.083991 18Ap -0.059292 19Ap -0.057696 5App -0.051649 20Ap -0.033342 21Ap -0.030551 22Ap -0.011282 6App -0.010653 23Ap -0.006584 24Ap 0.018067 7App 0.020608 25Ap 0.040721 26Ap 0.045376 8App 0.051702 27Ap 0.052149 28Ap 0.060714 9App 0.061497 10App 0.066250 29Ap 0.076741 30Ap 0.091527 31Ap 0.097043 11App 0.099512 12App 0.112092 32Ap 0.117890 13App 0.129268 33Ap 0.130277 34Ap 0.135917 35Ap 0.139622 36Ap 0.152173 14App 0.156057 37Ap 0.159094 38Ap 0.167375 15App 0.181028 39Ap 0.186487 16App 0.194413 40Ap 0.194801 41Ap 0.203853 42Ap 0.218650 17App 0.223697 43Ap 0.227461 44Ap 0.237743 18App 0.242270 45Ap 0.247744 46Ap 0.257002 19App 0.257336 47Ap 0.268260 48Ap 0.282190 49Ap 0.283535 20App 0.290681 50Ap 0.303215 51Ap 0.321515 21App 0.328076 52Ap 0.328130 22App 0.332148 53Ap 0.332407 23App 0.339480 54Ap 0.351627 55Ap 0.360365 56Ap 0.366714 57Ap 0.390586 58Ap 0.397871 59Ap 0.407967 24App 0.414284 60Ap 0.420165 61Ap 0.423770 25App 0.425438 62Ap 0.438809 26App 0.446614 63Ap 0.452952 64Ap 0.466558 65Ap 0.479595 27App 0.486446 66Ap 0.500118 67Ap 0.507801 68Ap 0.519668 28App 0.532520 69Ap 0.544451 29App 0.551281 30App 0.559638 70Ap 0.561996 71Ap 0.567564 31App 0.582620 32App 0.586124 72Ap 0.590787 33App 0.623222 73Ap 0.628906 74Ap 0.643053 75Ap 0.658305 34App 0.663160 35App 0.665187 76Ap 0.678327 77Ap 0.704208 78Ap 0.714998 79Ap 0.736158 36App 0.744529 80Ap 0.759005 81Ap 0.773259 82Ap 0.774571 37App 0.784476 83Ap 0.789855 38App 0.790140 84Ap 0.797131 85Ap 0.821962 86Ap 0.839705 87Ap 0.855774 88Ap 0.879161 89Ap 0.895170 90Ap 0.902742 39App 0.927784 91Ap 0.961696 40App 0.963276 92Ap 0.984509 93Ap 0.994582 94Ap 1.005327 41App 1.006664 95Ap 1.022791 96Ap 1.048018 42App 1.060299 97Ap 1.061277 43App 1.068259 98Ap 1.088044 44App 1.093127 99Ap 1.132697 45App 1.138886 100Ap 1.159810 101Ap 1.183492 46App 1.184053 47App 1.205509 102Ap 1.210979 48App 1.257641 103Ap 1.278388 104Ap 1.301686 49App 1.311181 105Ap 1.319913 106Ap 1.342604 107Ap 1.365181 108Ap 1.377802 50App 1.381599 109Ap 1.394318 110Ap 1.435159 111Ap 1.459690 112Ap 1.476945 51App 1.503578 113Ap 1.522637 114Ap 1.543863 52App 1.558761 115Ap 1.575738 116Ap 1.604525 117Ap 1.616946 53App 1.638791 118Ap 1.650506 119Ap 1.673226 54App 1.675978 55App 1.721720 120Ap 1.738285 56App 1.820358 57App 1.833455 121Ap 1.833949 58App 1.844217 122Ap 1.847375 59App 1.853989 60App 1.878238 123Ap 1.883063 124Ap 1.905193 125Ap 1.922474 126Ap 1.939037 61App 1.957874 127Ap 1.959632 128Ap 1.984484 129Ap 2.014002 62App 2.019739 130Ap 2.035022 131Ap 2.046247 132Ap 2.094964 133Ap 2.123446 63App 2.166322 64App 2.183667 134Ap 2.213873 135Ap 2.266617 65App 2.269719 136Ap 2.274080 137Ap 2.305355 138Ap 2.367557 139Ap 2.391879 140Ap 2.419884 141Ap 2.501553 66App 2.553075 142Ap 2.597132 143Ap 2.609902 67App 2.627756 68App 2.695948 144Ap 2.704635 145Ap 2.770705 146Ap 2.810325 147Ap 2.847778 69App 2.887924 148Ap 2.893189 149Ap 2.951890 150Ap 2.968469 70App 2.993390 71App 3.005536 151Ap 3.032590 152Ap 3.055242 153Ap 3.068287 72App 3.069189 154Ap 3.083461 73App 3.151638 74App 3.162118 75App 3.187005 155Ap 3.201169 156Ap 3.224745 157Ap 3.277462 158Ap 3.285179 76App 3.286713 77App 3.300325 159Ap 3.301951 78App 3.308916 79App 3.335424 80App 3.353961 160Ap 3.354706 161Ap 3.371944 162Ap 3.387881 163Ap 3.424468 164Ap 3.453901 81App 3.487373 165Ap 3.513184 82App 3.523834 166Ap 3.563730 167Ap 3.583954 168Ap 3.597192 83App 3.597837 84App 3.632919 85App 3.663448 169Ap 3.675072 170Ap 3.701225 171Ap 3.706972 86App 3.756444 172Ap 3.783359 87App 3.826106 173Ap 3.850219 174Ap 3.881023 88App 3.904746 89App 3.937922 175Ap 3.941008 176Ap 3.954467 90App 4.020334 177Ap 4.035737 91App 4.048168 178Ap 4.091342 179Ap 4.114935 92App 4.132526 180Ap 4.152760 93App 4.180735 94App 4.207312 181Ap 4.216561 95App 4.222911 96App 4.240054 182Ap 4.244822 183Ap 4.271130 184Ap 4.283422 97App 4.288559 185Ap 4.313388 98App 4.352210 186Ap 4.364074 187Ap 4.387350 99App 4.392260 188Ap 4.434207 189Ap 4.448794 100App 4.462528 190Ap 4.489076 191Ap 4.518102 192Ap 4.543602 193Ap 4.584771 194Ap 4.595447 195Ap 4.618556 196Ap 4.654138 101App 4.673957 197Ap 4.738761 198Ap 4.823839 199Ap 4.886565 200Ap 4.928971 201Ap 4.945733 202Ap 4.956333 102App 4.968820 103App 4.981037 104App 5.022595 203Ap 5.030230 105App 5.065504 204Ap 5.069648 106App 5.075676 205Ap 5.143327 107App 5.149614 108App 5.203833 206Ap 5.246006 109App 5.275700 207Ap 5.288605 208Ap 5.353029 209Ap 5.392221 110App 5.394642 111App 5.410476 210Ap 5.464134 211Ap 5.505644 112App 5.516430 212Ap 5.562142 213Ap 5.576961 113App 5.576963 114App 5.614368 214Ap 5.639460 215Ap 5.680862 115App 5.744658 216Ap 5.793416 116App 5.796361 217Ap 5.825890 117App 5.855045 118App 5.868692 218Ap 5.899583 219Ap 5.942818 220Ap 6.006320 119App 6.014464 221Ap 6.050675 120App 6.086897 222Ap 6.111445 223Ap 6.152742 224Ap 6.176669 225Ap 6.324299 226Ap 6.446142 227Ap 6.607550 228Ap 6.742274 229Ap 6.833761 230Ap 6.985123 231Ap 7.072079 232Ap 7.163929 233Ap 7.171014 234Ap 7.331249 121App 10.000350 235Ap 10.044852 122App 10.045724 123App 10.049164 236Ap 10.057443 237Ap 10.070253 124App 10.090642 238Ap 10.135948 239Ap 10.184047 240Ap 10.455362 125App 12.528269 241Ap 12.561246 126App 12.579602 242Ap 12.659544 243Ap 12.795801 244Ap 17.234088 245Ap 24.433733 246Ap 24.745640 247Ap 34.026057 248Ap 34.112490 249Ap 34.563202 127App 83.990582 250Ap 84.060845 251Ap 84.327907 252Ap 88.501007 253Ap 289.176334 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66387818137150 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4998727982949731 Two-Electron Energy = 266.3929627325961178 Total Energy = -243.6638781813715013 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: 0.0109 Y: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0109 Y: 0.5629 Z: 0.0000 Total: 0.5630 Dipole Moment: [D] X: 0.0278 Y: 1.4307 Z: 0.0000 Total: 1.4310 *** tstop() called on g1 at Wed Mar 13 12:40:01 2019 Module time: user time = 102.55 seconds = 1.71 minutes system time = 0.29 seconds = 0.00 minutes total time = 36 seconds = 0.60 minutes Total time: user time = 547.79 seconds = 9.13 minutes system time = 4.14 seconds = 0.07 minutes total time = 186 seconds = 3.10 minutes *** tstart() called on g1 *** at Wed Mar 13 12:40:01 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6638781813715013 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393311836515422 [Eh] Opposite-Spin Energy = -0.8069414922038795 [Eh] Correlation Energy = -1.0462726758554217 [Eh] Total Energy = -244.7101508572269211 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797770612171807 [Eh] SCS Opposite-Spin Energy = -0.9683297906446553 [Eh] SCS Correlation Energy = -1.0481068518618359 [Eh] SCS Total Energy = -244.7119850332333328 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:40:05 2019 Module time: user time = 10.61 seconds = 0.18 minutes system time = 0.30 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 558.40 seconds = 9.31 minutes system time = 4.44 seconds = 0.07 minutes total time = 190 seconds = 3.17 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71015085722692) ==> 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 12:40:05 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: cs Full point group: Cs 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 3.807222835555 -0.413639885334 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13273 B = 0.00880 C = 0.00827 [cm^-1] Rotational constants: A = 3979.07523 B = 263.78042 C = 247.78199 [MHz] Nuclear repulsion = 331.226000079870687 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' 97 97 0 0 0 0 A" 39 39 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 2.7663507341E-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: -288.41239572306347 -2.88412e+02 2.66850e-01 @DF-RHF iter 1: -431.95113637417842 -1.43539e+02 2.52889e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -418.74999656149760 1.32011e+01 2.18440e-01 DIIS @DF-RHF iter 3: -508.22167759376805 -8.94717e+01 1.11226e-01 DIIS @DF-RHF iter 4: -454.83758228004200 5.33841e+01 1.17590e-01 DIIS @DF-RHF iter 5: -530.91044233853427 -7.60729e+01 4.38620e-02 DIIS @DF-RHF iter 6: -539.87538375545955 -8.96494e+00 1.27495e-02 DIIS @DF-RHF iter 7: -540.19044527774520 -3.15062e-01 4.72787e-03 DIIS @DF-RHF iter 8: -540.22781725920618 -3.73720e-02 2.64849e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.24482145423997 -1.70042e-02 8.29997e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.24484880321461 -2.73490e-05 2.46095e-07 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.24484880347939 -2.64777e-10 1.54232e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.660815 2Ap -15.640083 3Ap -15.610919 4Ap -11.448278 5Ap -11.306648 6Ap -7.596616 7Ap -5.446317 8Ap -5.444886 1App -5.444054 9Ap -2.140464 10Ap -2.139911 2App -2.139033 3App -2.137811 11Ap -2.137731 12Ap -1.374996 13Ap -1.235362 14Ap -1.230343 15Ap -0.988060 16Ap -0.894649 17Ap -0.834579 18Ap -0.794988 19Ap -0.761696 20Ap -0.719650 21Ap -0.704374 4App -0.678734 22Ap -0.645493 5App -0.607759 23Ap -0.582966 6App -0.487534 7App -0.432190 24Ap -0.273485 25Ap -0.265939 8App -0.261910 Virtual: 26Ap 0.111994 27Ap 0.145992 9App 0.153324 28Ap 0.182700 29Ap 0.211594 30Ap 0.238249 10App 0.238432 31Ap 0.251960 32Ap 0.288248 33Ap 0.358997 34Ap 0.385712 35Ap 0.457586 36Ap 0.474204 37Ap 0.507305 38Ap 0.564946 11App 0.606992 39Ap 0.614877 40Ap 0.651784 12App 0.665993 41Ap 0.680068 42Ap 0.681323 13App 0.683428 43Ap 0.695934 14App 0.714484 44Ap 0.720251 15App 0.732288 45Ap 0.734042 46Ap 0.744346 47Ap 0.786830 48Ap 0.830364 49Ap 0.849195 16App 0.857751 50Ap 0.865864 51Ap 0.897204 52Ap 0.908003 17App 0.953893 53Ap 0.984401 18App 0.984717 54Ap 1.025564 55Ap 1.050883 56Ap 1.079801 19App 1.103468 57Ap 1.113018 58Ap 1.196380 59Ap 1.263792 60Ap 1.329324 61Ap 1.351912 20App 1.376666 21App 1.421030 22App 1.446980 62Ap 1.457296 23App 1.525511 24App 1.559760 63Ap 1.566571 64Ap 1.582146 65Ap 1.672284 25App 1.752644 26App 1.824535 66Ap 1.884780 67Ap 1.939053 27App 1.989806 28App 2.032831 68Ap 2.034920 69Ap 2.078776 29App 2.083202 70Ap 2.101867 71Ap 2.127867 72Ap 2.152887 73Ap 2.159575 30App 2.215925 74Ap 2.245193 75Ap 2.302961 76Ap 2.333826 77Ap 2.438147 78Ap 2.510820 79Ap 2.565527 80Ap 2.573229 31App 2.574251 81Ap 2.645403 82Ap 2.732218 32App 2.747766 83Ap 2.784749 33App 2.800265 34App 2.825781 35App 2.933151 84Ap 2.949907 36App 3.074050 37App 3.126485 85Ap 3.218133 38App 3.259749 86Ap 3.292372 87Ap 3.331505 88Ap 3.332888 89Ap 3.412232 90Ap 3.489080 91Ap 3.535215 92Ap 3.601672 93Ap 3.969524 94Ap 4.024274 39App 19.275269 95Ap 19.340073 96Ap 19.450768 97Ap 56.621219 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.24484880347939 => Energetics <= Nuclear Repulsion Energy = 331.2260000798706869 One-Electron Energy = -1506.8051533978778025 Two-Electron Energy = 635.3343045145278438 Total Energy = -540.2448488034793854 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 3.807222835555 -0.413639885334 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13273 B = 0.00880 C = 0.00827 [cm^-1] Rotational constants: A = 3979.07523 B = 263.78042 C = 247.78199 [MHz] Nuclear repulsion = 331.226000079870687 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1370792263E-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: -540.38375187717168 -5.40384e+02 1.34563e-02 @DF-RHF iter 1: -540.53340310116266 -1.49651e-01 4.44078e-04 @DF-RHF iter 2: -540.53490708367929 -1.50398e-03 8.95222e-05 DIIS @DF-RHF iter 3: -540.53503470578448 -1.27622e-04 3.86008e-05 DIIS @DF-RHF iter 4: -540.53505438566992 -1.96799e-05 1.05441e-05 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.53505761578447 -3.23011e-06 6.12077e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.53505761578549 -1.02318e-12 9.33473e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.655951 2Ap -15.636772 3Ap -15.610711 4Ap -11.443297 5Ap -11.299003 6Ap -7.611907 7Ap -5.460468 8Ap -5.460189 1App -5.459860 9Ap -2.154889 10Ap -2.154556 2App -2.154152 3App -2.153910 11Ap -2.153881 12Ap -1.385450 13Ap -1.247128 14Ap -1.241980 15Ap -0.995376 16Ap -0.898900 17Ap -0.832973 18Ap -0.792994 19Ap -0.771552 20Ap -0.717612 21Ap -0.704153 4App -0.677361 22Ap -0.642785 5App -0.605992 23Ap -0.582374 6App -0.485497 7App -0.431839 24Ap -0.285552 25Ap -0.278751 8App -0.274549 Virtual: 26Ap 0.028784 27Ap 0.057009 28Ap 0.075817 9App 0.083567 29Ap 0.086657 30Ap 0.088846 31Ap 0.101274 10App 0.123864 32Ap 0.125018 11App 0.127417 33Ap 0.137992 34Ap 0.168708 35Ap 0.175547 12App 0.175799 36Ap 0.186129 13App 0.190944 37Ap 0.194275 14App 0.204756 38Ap 0.219245 15App 0.223697 39Ap 0.235852 16App 0.243473 40Ap 0.246343 41Ap 0.254316 42Ap 0.262129 43Ap 0.271450 44Ap 0.277036 17App 0.278220 45Ap 0.288871 18App 0.300930 46Ap 0.301712 47Ap 0.314138 19App 0.321708 48Ap 0.322144 49Ap 0.335387 20App 0.342041 50Ap 0.342344 51Ap 0.359648 21App 0.364844 52Ap 0.369724 53Ap 0.375364 22App 0.380461 54Ap 0.389376 55Ap 0.396088 23App 0.403283 56Ap 0.413846 57Ap 0.421986 58Ap 0.425161 24App 0.436004 25App 0.446835 59Ap 0.448348 26App 0.452672 60Ap 0.458137 61Ap 0.459918 27App 0.475104 62Ap 0.476293 63Ap 0.497876 64Ap 0.506171 65Ap 0.514995 66Ap 0.515193 67Ap 0.532046 28App 0.536331 68Ap 0.544917 29App 0.545252 69Ap 0.556105 70Ap 0.563685 30App 0.563965 71Ap 0.579867 72Ap 0.586239 31App 0.586330 73Ap 0.603794 74Ap 0.612031 75Ap 0.619303 32App 0.623646 76Ap 0.632561 33App 0.653008 77Ap 0.679983 78Ap 0.691871 34App 0.692984 79Ap 0.703898 35App 0.706532 80Ap 0.724042 36App 0.726116 81Ap 0.750768 37App 0.757010 82Ap 0.769798 83Ap 0.781797 38App 0.801719 84Ap 0.829519 85Ap 0.841936 86Ap 0.861577 87Ap 0.875632 39App 0.878538 88Ap 0.899015 89Ap 0.909433 40App 0.915513 90Ap 0.918180 41App 0.935292 91Ap 0.946980 92Ap 0.953793 93Ap 0.980330 94Ap 0.992719 95Ap 1.024363 96Ap 1.032638 42App 1.061473 97Ap 1.090580 43App 1.094105 98Ap 1.113218 99Ap 1.118925 100Ap 1.132421 101Ap 1.141873 44App 1.141903 45App 1.173283 102Ap 1.179558 103Ap 1.188497 46App 1.196708 47App 1.210515 104Ap 1.216716 105Ap 1.234977 106Ap 1.238918 48App 1.248091 107Ap 1.251466 49App 1.253879 108Ap 1.275848 50App 1.277088 51App 1.295834 109Ap 1.308093 110Ap 1.312133 52App 1.326196 111Ap 1.334683 112Ap 1.343524 53App 1.377333 113Ap 1.379623 54App 1.408494 114Ap 1.434305 115Ap 1.447260 55App 1.484850 116Ap 1.495152 117Ap 1.496712 118Ap 1.519866 56App 1.529618 119Ap 1.536017 57App 1.573091 120Ap 1.579967 121Ap 1.602535 122Ap 1.616149 58App 1.666101 123Ap 1.669209 124Ap 1.686421 125Ap 1.695112 59App 1.704179 126Ap 1.723979 127Ap 1.763333 128Ap 1.770239 60App 1.781381 129Ap 1.786424 130Ap 1.828842 61App 1.836207 62App 1.872287 131Ap 1.878112 63App 1.896099 132Ap 1.920964 64App 1.942798 133Ap 1.961268 65App 2.010865 134Ap 2.017935 66App 2.044459 135Ap 2.062707 136Ap 2.086549 137Ap 2.097321 67App 2.134375 138Ap 2.148806 139Ap 2.154538 140Ap 2.164721 141Ap 2.187568 142Ap 2.249004 68App 2.347795 143Ap 2.397207 144Ap 2.425772 145Ap 2.485878 146Ap 2.536436 147Ap 2.560806 148Ap 2.634136 69App 2.692330 149Ap 2.730408 70App 2.761956 150Ap 2.825583 71App 2.854873 151Ap 2.896433 152Ap 2.943870 153Ap 2.985621 72App 3.025805 154Ap 3.032299 155Ap 3.093922 156Ap 3.111305 73App 3.131407 74App 3.147472 157Ap 3.172407 158Ap 3.195757 159Ap 3.206850 75App 3.215919 160Ap 3.234111 76App 3.290733 77App 3.299670 161Ap 3.340567 78App 3.340905 162Ap 3.366998 163Ap 3.409897 79App 3.424894 164Ap 3.425715 165Ap 3.441434 80App 3.445087 81App 3.454610 82App 3.477078 166Ap 3.493369 83App 3.498517 167Ap 3.508625 168Ap 3.510581 169Ap 3.564152 170Ap 3.592664 84App 3.605185 85App 3.608682 171Ap 3.611913 86App 3.626585 87App 3.640203 172Ap 3.642385 173Ap 3.647060 88App 3.667022 174Ap 3.690607 175Ap 3.714911 176Ap 3.727214 89App 3.745161 177Ap 3.758341 90App 3.779430 178Ap 3.785913 91App 3.813813 179Ap 3.828211 180Ap 3.859494 181Ap 3.902665 92App 3.937709 182Ap 3.941026 93App 3.973204 183Ap 4.019959 94App 4.041271 184Ap 4.059288 185Ap 4.081946 95App 4.092777 186Ap 4.113656 96App 4.162184 187Ap 4.178400 97App 4.190710 188Ap 4.248332 189Ap 4.278283 98App 4.290167 190Ap 4.298650 99App 4.319579 100App 4.342208 191Ap 4.363336 101App 4.376716 102App 4.386211 192Ap 4.388567 193Ap 4.416767 194Ap 4.430588 103App 4.432588 195Ap 4.464970 104App 4.491788 196Ap 4.505469 105App 4.545380 197Ap 4.574063 198Ap 4.589172 106App 4.606443 199Ap 4.635988 200Ap 4.659245 201Ap 4.694592 202Ap 4.729533 203Ap 4.744421 204Ap 4.770435 205Ap 4.808934 107App 4.817628 206Ap 4.889644 207Ap 4.965244 208Ap 5.036482 209Ap 5.063395 210Ap 5.083639 211Ap 5.103401 108App 5.115353 109App 5.118720 110App 5.163752 212Ap 5.174933 213Ap 5.204451 111App 5.221611 112App 5.224671 214Ap 5.226136 113App 5.296195 215Ap 5.315051 114App 5.352314 216Ap 5.391157 115App 5.427254 217Ap 5.427628 218Ap 5.504137 219Ap 5.535911 116App 5.542011 117App 5.556752 220Ap 5.612611 221Ap 5.654706 118App 5.669319 222Ap 5.708499 119App 5.716883 223Ap 5.719180 120App 5.769021 224Ap 5.783148 225Ap 5.831491 121App 5.886848 122App 5.938506 226Ap 5.938975 227Ap 5.975861 123App 5.993952 124App 6.017380 228Ap 6.038863 229Ap 6.092096 230Ap 6.166901 125App 6.167605 231Ap 6.200424 126App 6.239340 232Ap 6.263129 233Ap 6.308051 234Ap 6.317903 235Ap 6.475885 236Ap 6.607777 237Ap 6.759816 238Ap 6.888065 239Ap 6.982112 240Ap 7.131694 241Ap 7.215489 242Ap 7.310270 243Ap 7.331513 244Ap 7.486568 245Ap 24.585328 246Ap 24.886980 247Ap 34.166528 248Ap 34.274556 249Ap 34.719450 127App 35.364448 250Ap 35.424100 251Ap 35.658199 252Ap 43.964117 253Ap 118.898752 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.53505761578549 => Energetics <= Nuclear Repulsion Energy = 331.2260000798706869 One-Electron Energy = -1506.9973846073976347 Two-Electron Energy = 635.2363269117415712 Total Energy = -540.5350576157854903 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: 179.8652 Y: -19.5417 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -185.2759 Y: 20.6463 Z: 0.0000 Dipole Moment: [e a0] X: -5.4107 Y: 1.1047 Z: 0.0000 Total: 5.5223 Dipole Moment: [D] X: -13.7525 Y: 2.8078 Z: 0.0000 Total: 14.0363 *** tstop() called on g1 at Wed Mar 13 12:40:40 2019 Module time: user time = 111.31 seconds = 1.86 minutes system time = 1.08 seconds = 0.02 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 669.72 seconds = 11.16 minutes system time = 5.52 seconds = 0.09 minutes total time = 225 seconds = 3.75 minutes *** tstart() called on g1 *** at Wed Mar 13 12:40:40 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5350576157854903 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4618611337075507 [Eh] Opposite-Spin Energy = -1.2011381897112174 [Eh] Correlation Energy = -1.6629993234187681 [Eh] Total Energy = -542.1980569392042071 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1539537112358502 [Eh] SCS Opposite-Spin Energy = -1.4413658276534609 [Eh] SCS Correlation Energy = -1.5953195388893111 [Eh] SCS Total Energy = -542.1303771546747612 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:40:45 2019 Module time: user time = 13.72 seconds = 0.23 minutes system time = 0.48 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 683.44 seconds = 11.39 minutes system time = 6.00 seconds = 0.10 minutes total time = 230 seconds = 3.83 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.19805693920421) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.051316052047 0.000000000000 0.000000000000 2 -542.198056939204 -92.081300729281 -92.081300729281 => 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 -92.081301 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 12:40:45 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: cs Full point group: Cs 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 3.906994875344 -0.406891546541 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13263 B = 0.00838 C = 0.00789 [cm^-1] Rotational constants: A = 3976.21262 B = 251.08413 C = 236.53615 [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' 97 97 0 0 0 0 A" 39 39 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 2.7712774011E-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: -30.97060066983963 -3.09706e+01 2.62037e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -173.44510889391969 -1.42475e+02 2.78292e-01 @DF-RHF iter 2: -290.06351324291597 -1.16618e+02 1.56232e-01 DIIS @DF-RHF iter 3: -295.27297261049341 -5.20946e+00 3.16816e-02 DIIS @DF-RHF iter 4: -296.68402588526646 -1.41105e+00 7.47704e-03 DIIS @DF-RHF iter 5: -296.72492367540696 -4.08978e-02 1.31881e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72724935538389 -2.32568e-03 1.81559e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72725107495268 -1.71957e-06 2.66362e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72725107495728 -4.60432e-12 1.73918e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.438982 2Ap -5.287501 3Ap -5.287341 1App -5.287197 4Ap -1.981042 5Ap -1.981028 2App -1.980889 3App -1.980719 6Ap -1.980691 7Ap -0.585325 4App -0.106817 8Ap -0.106363 9Ap -0.105787 Virtual: 10Ap 0.197944 11Ap 0.243410 12Ap 0.289489 13Ap 0.341972 5App 0.342511 14Ap 0.365400 15Ap 0.418717 16Ap 0.439976 17Ap 0.483389 6App 0.510418 18Ap 0.530925 19Ap 0.587537 20Ap 0.640264 7App 0.646864 21Ap 0.656837 22Ap 0.704103 8App 0.721819 23Ap 0.732726 24Ap 0.783166 25Ap 0.808881 9App 0.812865 10App 0.827417 26Ap 0.836215 27Ap 0.851659 11App 0.883193 28Ap 0.884487 12App 0.888539 29Ap 0.895362 30Ap 0.919085 31Ap 0.947294 13App 0.998652 32Ap 1.046281 33Ap 1.080640 34Ap 1.144591 35Ap 1.191390 36Ap 1.233836 37Ap 1.268140 38Ap 1.375891 39Ap 1.439139 14App 1.639148 40Ap 1.704436 41Ap 1.776789 42Ap 1.806047 43Ap 1.850461 44Ap 1.886912 45Ap 1.937422 46Ap 2.003799 15App 2.067829 47Ap 2.094294 16App 2.131018 17App 2.172600 48Ap 2.177461 49Ap 2.244436 18App 2.270805 50Ap 2.295980 19App 2.303999 51Ap 2.345411 20App 2.382321 21App 2.394531 52Ap 2.401909 53Ap 2.438374 54Ap 2.465429 22App 2.509275 55Ap 2.511328 56Ap 2.568529 23App 2.582012 57Ap 2.715328 58Ap 2.756732 59Ap 2.777733 24App 2.804709 60Ap 2.829969 25App 2.966158 61Ap 2.971615 26App 2.977548 62Ap 3.051118 63Ap 3.098733 64Ap 3.169503 27App 3.251479 65Ap 3.255778 66Ap 3.279783 67Ap 3.335721 68Ap 3.394113 69Ap 3.513825 70Ap 3.554704 28App 3.578057 71Ap 3.627556 72Ap 3.747030 73Ap 4.016124 29App 4.018229 30App 4.048190 31App 4.124294 32App 4.167584 33App 4.177859 34App 4.221906 74Ap 4.364413 35App 4.366162 75Ap 4.414712 36App 4.465093 76Ap 4.480371 37App 4.504496 77Ap 4.564071 78Ap 4.741279 79Ap 4.871441 80Ap 4.997984 81Ap 5.099893 82Ap 5.158788 38App 5.292311 83Ap 5.329736 84Ap 5.522292 85Ap 5.973988 86Ap 6.275579 87Ap 6.320751 88Ap 6.402067 89Ap 6.465170 39App 19.430660 90Ap 19.482377 91Ap 19.559062 92Ap 19.597994 93Ap 19.800849 94Ap 26.832309 95Ap 26.941801 96Ap 27.020299 97Ap 56.769835 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72725107495728 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2351391835534287 Two-Electron Energy = 228.5078881085961484 Total Energy = -296.7272510749572803 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 3.906994875344 -0.406891546541 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13263 B = 0.00838 C = 0.00789 [cm^-1] Rotational constants: A = 3976.21262 B = 251.08413 C = 236.53615 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1412018800E-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: -296.73174487072089 -2.96732e+02 1.12863e-03 @DF-RHF iter 1: -296.74244333339226 -1.06985e-02 1.54349e-04 @DF-RHF iter 2: -296.74343259619127 -9.89263e-04 4.90689e-05 DIIS @DF-RHF iter 3: -296.74356872466797 -1.36128e-04 1.44415e-05 DIIS @DF-RHF iter 4: -296.74357359189270 -4.86722e-06 4.54322e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357438381503 -7.91922e-07 3.65840e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357438381571 -6.82121e-13 3.40341e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464597 2Ap -5.312782 1App -5.312781 3Ap -5.312779 4Ap -2.006682 2App -2.006681 5Ap -2.006681 6Ap -2.006674 3App -2.006673 7Ap -0.607666 4App -0.126066 8Ap -0.126035 9Ap -0.126023 Virtual: 10Ap 0.136101 11Ap 0.164366 12Ap 0.173944 5App 0.181878 13Ap 0.186001 14Ap 0.193080 15Ap 0.224069 6App 0.230702 16Ap 0.246189 17Ap 0.261129 18Ap 0.264479 7App 0.273624 19Ap 0.298388 20Ap 0.312633 8App 0.316554 21Ap 0.325535 22Ap 0.332125 9App 0.335151 23Ap 0.340290 10App 0.348260 24Ap 0.362029 25Ap 0.375595 11App 0.380611 26Ap 0.383887 12App 0.390087 27Ap 0.393198 28Ap 0.400425 29Ap 0.409477 30Ap 0.429741 13App 0.433914 31Ap 0.440019 14App 0.441070 32Ap 0.444245 33Ap 0.461535 15App 0.469645 34Ap 0.477728 35Ap 0.490091 16App 0.498066 36Ap 0.506149 37Ap 0.515358 17App 0.520956 38Ap 0.533148 18App 0.549424 39Ap 0.557684 40Ap 0.559678 19App 0.565883 41Ap 0.573145 42Ap 0.581552 20App 0.585241 21App 0.588377 43Ap 0.599676 44Ap 0.614387 45Ap 0.631400 22App 0.637659 46Ap 0.639501 47Ap 0.644183 48Ap 0.653636 49Ap 0.667272 50Ap 0.675727 23App 0.690497 51Ap 0.692622 52Ap 0.708861 24App 0.713138 25App 0.717585 53Ap 0.728376 54Ap 0.743263 26App 0.743748 55Ap 0.754219 27App 0.762477 28App 0.764766 56Ap 0.778117 29App 0.792925 57Ap 0.802079 58Ap 0.810520 59Ap 0.834157 30App 0.837999 60Ap 0.838891 61Ap 0.849880 31App 0.852427 62Ap 0.862247 63Ap 0.880893 64Ap 0.885429 65Ap 0.893793 66Ap 0.907232 32App 0.927671 33App 0.936540 67Ap 0.945348 68Ap 0.978309 69Ap 0.985138 70Ap 1.021144 34App 1.027263 71Ap 1.046278 35App 1.047087 72Ap 1.065670 73Ap 1.083640 74Ap 1.106365 75Ap 1.141706 76Ap 1.144666 36App 1.166635 77Ap 1.202749 78Ap 1.237700 79Ap 1.314785 80Ap 1.324868 37App 1.352992 81Ap 1.360865 82Ap 1.384597 38App 1.390108 83Ap 1.396381 39App 1.401679 40App 1.406915 84Ap 1.407662 85Ap 1.424151 41App 1.429766 86Ap 1.437044 42App 1.444755 87Ap 1.460493 88Ap 1.500743 43App 1.505008 89Ap 1.506243 44App 1.516928 90Ap 1.521989 45App 1.533382 91Ap 1.538712 92Ap 1.557715 93Ap 1.569003 46App 1.569826 94Ap 1.593432 95Ap 1.610849 47App 1.628190 96Ap 1.633062 97Ap 1.656597 48App 1.667869 98Ap 1.685801 49App 1.691710 99Ap 1.694409 100Ap 1.708480 101Ap 1.720384 50App 1.723588 51App 1.733231 102Ap 1.748069 103Ap 1.756913 52App 1.778054 104Ap 1.783115 105Ap 1.785116 106Ap 1.805887 53App 1.840467 107Ap 1.853184 54App 1.859374 108Ap 1.873985 109Ap 1.885480 110Ap 1.922858 55App 1.930200 111Ap 1.946736 112Ap 1.952333 113Ap 1.961762 114Ap 1.979929 56App 1.981310 57App 2.038869 115Ap 2.053216 58App 2.063246 116Ap 2.076485 117Ap 2.084848 59App 2.113378 118Ap 2.151447 119Ap 2.163116 120Ap 2.188126 60App 2.197136 121Ap 2.233121 122Ap 2.268414 123Ap 2.274522 61App 2.276242 62App 2.303159 124Ap 2.379852 125Ap 2.443152 63App 2.500570 64App 2.517101 126Ap 2.531080 127Ap 2.536172 128Ap 2.556284 129Ap 2.599651 130Ap 2.626343 131Ap 2.714602 65App 2.724427 132Ap 2.745887 66App 2.820626 133Ap 2.837015 134Ap 2.950864 135Ap 3.021830 136Ap 3.072946 137Ap 3.193599 138Ap 3.217660 139Ap 3.259959 140Ap 3.388661 141Ap 3.395189 142Ap 3.586111 143Ap 3.643829 67App 3.750574 144Ap 3.754917 68App 3.755925 69App 3.758232 145Ap 3.776804 70App 3.797115 146Ap 3.829968 71App 3.831998 147Ap 3.849232 72App 3.871658 73App 3.935968 74App 3.958361 148Ap 3.979854 75App 3.985857 76App 3.996816 149Ap 4.044151 150Ap 4.055178 77App 4.072409 151Ap 4.083494 152Ap 4.146208 78App 4.148237 79App 4.155320 153Ap 4.184315 154Ap 4.203338 155Ap 4.267569 156Ap 4.280184 80App 4.305283 157Ap 4.337979 81App 4.362148 158Ap 4.373914 159Ap 4.404010 160Ap 4.436368 82App 4.458215 161Ap 4.491997 83App 4.495074 84App 4.524024 162Ap 4.545241 163Ap 4.573461 85App 4.610938 164Ap 4.641718 165Ap 4.692858 86App 4.712364 166Ap 4.720341 167Ap 4.721201 87App 4.723417 88App 4.747028 89App 4.759153 168Ap 4.779027 169Ap 4.796741 90App 4.803429 91App 4.827201 170Ap 4.841855 171Ap 4.846222 172Ap 4.873586 92App 4.890878 173Ap 4.900056 93App 4.906232 174Ap 4.918719 94App 4.939157 175Ap 4.960601 95App 4.960736 96App 4.980514 97App 4.994234 176Ap 4.999398 177Ap 5.014590 98App 5.020614 178Ap 5.033966 99App 5.035619 179Ap 5.075170 180Ap 5.086988 181Ap 5.131588 100App 5.142898 101App 5.157703 182Ap 5.158275 183Ap 5.186029 184Ap 5.229901 185Ap 5.247242 102App 5.249150 186Ap 5.292142 187Ap 5.310218 188Ap 5.347596 103App 5.382739 189Ap 5.402051 190Ap 5.446255 191Ap 5.473037 192Ap 5.540721 104App 5.567949 193Ap 5.569184 194Ap 5.579310 195Ap 5.618554 196Ap 5.629507 197Ap 5.684528 198Ap 5.760526 199Ap 5.869072 200Ap 5.917180 201Ap 5.942026 202Ap 5.996709 203Ap 6.043704 105App 6.053924 204Ap 6.134687 106App 6.165349 205Ap 6.284077 107App 6.299774 206Ap 6.309397 108App 6.390066 109App 6.437030 207Ap 6.446610 110App 6.526111 208Ap 6.539963 111App 6.542198 112App 6.598223 209Ap 6.623925 113App 6.674516 210Ap 6.702347 114App 6.834819 211Ap 6.838919 115App 6.862920 212Ap 6.880316 213Ap 7.023011 214Ap 7.059706 116App 7.144729 215Ap 7.215393 216Ap 7.226192 117App 7.269106 118App 7.366007 217Ap 7.371093 119App 7.429995 120App 7.463889 121App 7.485544 122App 7.498771 218Ap 7.540709 123App 7.597202 124App 7.633426 219Ap 7.678817 220Ap 7.738594 125App 7.843294 221Ap 7.905635 126App 7.969895 222Ap 8.031428 223Ap 8.052978 224Ap 8.138619 225Ap 8.176080 226Ap 8.255537 227Ap 8.420350 228Ap 8.478826 229Ap 8.751852 230Ap 8.781656 231Ap 8.910496 232Ap 8.928130 233Ap 9.074226 234Ap 9.488080 235Ap 9.538416 236Ap 9.585796 237Ap 9.686735 238Ap 9.883730 239Ap 9.954339 240Ap 11.563645 241Ap 11.746337 242Ap 15.010510 243Ap 15.087467 244Ap 15.440623 127App 35.508686 245Ap 35.561363 246Ap 35.788340 247Ap 44.092395 248Ap 67.465457 249Ap 67.648333 250Ap 94.760895 251Ap 94.886535 252Ap 95.347118 253Ap 119.040677 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74357438381571 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6429068908354338 Two-Electron Energy = 227.8993325070197216 Total Energy = -296.7435743838157123 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: 184.5788 Y: -19.2228 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -191.9628 Y: 19.9916 Z: 0.0000 Dipole Moment: [e a0] X: -7.3841 Y: 0.7688 Z: 0.0000 Total: 7.4240 Dipole Moment: [D] X: -18.7684 Y: 1.9540 Z: 0.0000 Total: 18.8699 *** tstop() called on g1 at Wed Mar 13 12:41:16 2019 Module time: user time = 88.21 seconds = 1.47 minutes system time = 0.28 seconds = 0.00 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 772.06 seconds = 12.87 minutes system time = 6.28 seconds = 0.10 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435743838157123 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2128650188311813 [Eh] Opposite-Spin Energy = -0.3840405687322012 [Eh] Correlation Energy = -0.5969055875633825 [Eh] Total Energy = -297.3404799713790680 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0709550062770604 [Eh] SCS Opposite-Spin Energy = -0.4608486824786414 [Eh] SCS Correlation Energy = -0.5318036887557018 [Eh] SCS Total Energy = -297.2753780725714137 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:41:20 2019 Module time: user time = 9.98 seconds = 0.17 minutes system time = 0.27 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 782.04 seconds = 13.03 minutes system time = 6.55 seconds = 0.11 minutes total time = 265 seconds = 4.42 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34047997137907) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:41:20 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: cs Full point group: Cs 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) 3.906994875344 -0.406891546541 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13263 B = 0.00838 C = 0.00789 [cm^-1] Rotational constants: A = 3976.21262 B = 251.08413 C = 236.53615 [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' 97 97 0 0 0 0 A" 39 39 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 2.7712774011E-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: -241.08826144442384 -2.41088e+02 8.29637e-02 @DF-RHF iter 1: -243.22984625873517 -2.14158e+00 1.04196e-02 @DF-RHF iter 2: -243.36131237621683 -1.31466e-01 4.27662e-03 DIIS @DF-RHF iter 3: -243.38524147624585 -2.39291e-02 1.01896e-03 DIIS @DF-RHF iter 4: -243.38751146306032 -2.26999e-03 2.55723e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38768812178643 -1.76659e-04 8.23988e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38768812362835 -1.84193e-09 4.52172e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793909 2Ap -15.792392 3Ap -15.792032 4Ap -11.601157 5Ap -11.447561 6Ap -1.525489 7Ap -1.389868 8Ap -1.375759 9Ap -1.136097 10Ap -1.037914 11Ap -0.980004 12Ap -0.940677 13Ap -0.865213 14Ap -0.861627 1App -0.827958 15Ap -0.801293 2App -0.746820 16Ap -0.727907 3App -0.623875 4App -0.594404 Virtual: 17Ap -0.027432 5App 0.006244 18Ap 0.009219 19Ap 0.022402 20Ap 0.045555 21Ap 0.074715 22Ap 0.101518 23Ap 0.111311 6App 0.115781 24Ap 0.123965 7App 0.126187 25Ap 0.173938 26Ap 0.183906 27Ap 0.224336 28Ap 0.306065 29Ap 0.322393 30Ap 0.341806 31Ap 0.378398 8App 0.470895 32Ap 0.492288 33Ap 0.520675 9App 0.533874 34Ap 0.543753 35Ap 0.569079 36Ap 0.575698 37Ap 0.697103 38Ap 0.715146 39Ap 0.721680 10App 0.723474 40Ap 0.742886 41Ap 0.772130 11App 0.817055 42Ap 0.827664 12App 0.836985 43Ap 0.851226 44Ap 0.886195 13App 0.892241 45Ap 0.897912 46Ap 0.932850 14App 0.937149 47Ap 0.943006 15App 0.958794 48Ap 0.977225 49Ap 0.984506 16App 1.047883 50Ap 1.062160 51Ap 1.089250 52Ap 1.103212 53Ap 1.151191 54Ap 1.197904 17App 1.229615 55Ap 1.271237 18App 1.289580 19App 1.300347 56Ap 1.305400 20App 1.378410 21App 1.402758 57Ap 1.417815 58Ap 1.441172 59Ap 1.523210 22App 1.618343 23App 1.668708 60Ap 1.748115 61Ap 1.795677 24App 1.849986 25App 1.891554 62Ap 1.891726 26App 1.940080 63Ap 1.942004 64Ap 1.953186 65Ap 1.979244 66Ap 2.005029 67Ap 2.013808 27App 2.067110 68Ap 2.101574 69Ap 2.146203 70Ap 2.181724 71Ap 2.284185 72Ap 2.346169 73Ap 2.419971 28App 2.424997 74Ap 2.434555 75Ap 2.502073 76Ap 2.580482 29App 2.596714 77Ap 2.639180 30App 2.653619 31App 2.686296 32App 2.779801 78Ap 2.807031 33App 2.927655 34App 2.973998 79Ap 3.071792 35App 3.115651 80Ap 3.139850 81Ap 3.180706 82Ap 3.183024 83Ap 3.263386 84Ap 3.344334 85Ap 3.392205 86Ap 3.442300 87Ap 3.811724 88Ap 3.877441 36App 7.685971 89Ap 7.709839 90Ap 7.747562 91Ap 9.189816 37App 10.114626 92Ap 10.116953 38App 10.117733 93Ap 10.142875 94Ap 10.345813 39App 53.908006 95Ap 54.011039 96Ap 54.186504 97Ap 128.493053 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38768812362835 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9375328805076606 Two-Electron Energy = 266.1068128725519273 Total Energy = -243.3876881236283793 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 3.906994875344 -0.406891546541 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13263 B = 0.00838 C = 0.00789 [cm^-1] Rotational constants: A = 3976.21262 B = 251.08413 C = 236.53615 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1412018800E-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: -243.52178087790546 -2.43522e+02 1.33898e-02 @DF-RHF iter 1: -243.66290053269344 -1.41120e-01 4.22860e-04 @DF-RHF iter 2: -243.66382429922123 -9.23767e-04 7.47172e-05 DIIS @DF-RHF iter 3: -243.66388668817200 -6.23890e-05 2.76083e-05 DIIS @DF-RHF iter 4: -243.66389604761349 -9.35944e-06 7.00353e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66389703532042 -9.87707e-07 1.49091e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66389703532036 5.68434e-14 1.32524e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789471 2Ap -15.789415 3Ap -15.787241 4Ap -11.595716 5Ap -11.440112 6Ap -1.535186 7Ap -1.400445 8Ap -1.387134 9Ap -1.142954 10Ap -1.041982 11Ap -0.976949 12Ap -0.938333 13Ap -0.861683 14Ap -0.858966 1App -0.826219 15Ap -0.797570 2App -0.745536 16Ap -0.727168 3App -0.622269 4App -0.592836 Virtual: 17Ap -0.084051 18Ap -0.059145 19Ap -0.057520 5App -0.051061 20Ap -0.033350 21Ap -0.030549 22Ap -0.011299 6App -0.010712 23Ap -0.007207 24Ap 0.017512 7App 0.020483 25Ap 0.040542 26Ap 0.045381 8App 0.051819 27Ap 0.051989 28Ap 0.060671 9App 0.061649 10App 0.065655 29Ap 0.076513 30Ap 0.091712 31Ap 0.097418 11App 0.099978 12App 0.112412 32Ap 0.117915 13App 0.128557 33Ap 0.129357 34Ap 0.135664 35Ap 0.138483 36Ap 0.152387 14App 0.154405 37Ap 0.158633 38Ap 0.167508 15App 0.181105 39Ap 0.185354 16App 0.192328 40Ap 0.195587 41Ap 0.203531 42Ap 0.217475 17App 0.223448 43Ap 0.227042 44Ap 0.236809 18App 0.239539 45Ap 0.246628 46Ap 0.257246 19App 0.257310 47Ap 0.266944 48Ap 0.281205 49Ap 0.283408 20App 0.290108 50Ap 0.302847 51Ap 0.321543 52Ap 0.324367 21App 0.327601 53Ap 0.331509 22App 0.331873 23App 0.339378 54Ap 0.347731 55Ap 0.360621 56Ap 0.367108 57Ap 0.388698 58Ap 0.395973 59Ap 0.407240 24App 0.413884 60Ap 0.420123 61Ap 0.423886 25App 0.423914 62Ap 0.438364 26App 0.446232 63Ap 0.452792 64Ap 0.461655 65Ap 0.480082 27App 0.485347 66Ap 0.500591 67Ap 0.506649 68Ap 0.521216 28App 0.533110 69Ap 0.543675 29App 0.551795 30App 0.561260 70Ap 0.561628 71Ap 0.567726 31App 0.581212 32App 0.584772 72Ap 0.589827 33App 0.621125 73Ap 0.626928 74Ap 0.643865 75Ap 0.655124 34App 0.656612 35App 0.665284 76Ap 0.677101 77Ap 0.700108 78Ap 0.711045 79Ap 0.733837 36App 0.743871 80Ap 0.757279 81Ap 0.765709 82Ap 0.773105 37App 0.784255 83Ap 0.785408 38App 0.789737 84Ap 0.794725 85Ap 0.820225 86Ap 0.835032 87Ap 0.856162 88Ap 0.876769 89Ap 0.894781 90Ap 0.902581 39App 0.927806 91Ap 0.961613 40App 0.962636 92Ap 0.983823 93Ap 0.993818 41App 1.005388 94Ap 1.006542 95Ap 1.024236 96Ap 1.046077 42App 1.059592 97Ap 1.060395 43App 1.067906 98Ap 1.086865 44App 1.091717 99Ap 1.131230 45App 1.137140 100Ap 1.158530 46App 1.181994 101Ap 1.182657 47App 1.205234 102Ap 1.211239 48App 1.256672 103Ap 1.269705 104Ap 1.300041 49App 1.307972 105Ap 1.314780 106Ap 1.340109 107Ap 1.357842 108Ap 1.376820 50App 1.381694 109Ap 1.386848 110Ap 1.433173 111Ap 1.459146 112Ap 1.475814 51App 1.504269 113Ap 1.516454 114Ap 1.542301 52App 1.557493 115Ap 1.573637 116Ap 1.605486 117Ap 1.617888 53App 1.639839 118Ap 1.650941 119Ap 1.672184 54App 1.676100 55App 1.722685 120Ap 1.738840 56App 1.822434 57App 1.835333 121Ap 1.836152 58App 1.846656 122Ap 1.847449 59App 1.854313 60App 1.878613 123Ap 1.880998 124Ap 1.900648 125Ap 1.920006 126Ap 1.939877 61App 1.952240 127Ap 1.957162 128Ap 1.981314 62App 2.003460 129Ap 2.009271 130Ap 2.032622 131Ap 2.040634 132Ap 2.080057 133Ap 2.115555 63App 2.168367 64App 2.175859 134Ap 2.209395 135Ap 2.255402 65App 2.261379 136Ap 2.273190 137Ap 2.294739 138Ap 2.364062 139Ap 2.391486 140Ap 2.416454 141Ap 2.486125 66App 2.552570 142Ap 2.556683 143Ap 2.588755 67App 2.623830 144Ap 2.693380 68App 2.694865 145Ap 2.768280 146Ap 2.807917 147Ap 2.846503 69App 2.887207 148Ap 2.890827 149Ap 2.947621 150Ap 2.965793 70App 2.993133 71App 3.004788 151Ap 3.032914 152Ap 3.054693 153Ap 3.063005 72App 3.068590 154Ap 3.080544 73App 3.150577 74App 3.161248 75App 3.186804 155Ap 3.199412 156Ap 3.223826 157Ap 3.276616 158Ap 3.284534 76App 3.286013 159Ap 3.299287 77App 3.299846 78App 3.307954 79App 3.334634 80App 3.353676 160Ap 3.354360 161Ap 3.368920 162Ap 3.383397 163Ap 3.422807 164Ap 3.453548 81App 3.487250 165Ap 3.506876 82App 3.523347 166Ap 3.562486 167Ap 3.582577 168Ap 3.595718 83App 3.597037 84App 3.631668 85App 3.662490 169Ap 3.673396 170Ap 3.696600 171Ap 3.701329 86App 3.749926 172Ap 3.778457 87App 3.825529 173Ap 3.837938 174Ap 3.879813 88App 3.904225 89App 3.936642 175Ap 3.940650 176Ap 3.952259 90App 4.020216 177Ap 4.035338 91App 4.046868 178Ap 4.085858 179Ap 4.106387 92App 4.130897 180Ap 4.150231 93App 4.180564 94App 4.207158 181Ap 4.214224 95App 4.222011 96App 4.239923 182Ap 4.242002 183Ap 4.268871 184Ap 4.280045 97App 4.288481 185Ap 4.312660 98App 4.352028 186Ap 4.360043 187Ap 4.375946 99App 4.391557 188Ap 4.434207 189Ap 4.445091 100App 4.461695 190Ap 4.486974 191Ap 4.516340 192Ap 4.540933 193Ap 4.583869 194Ap 4.593668 195Ap 4.616620 196Ap 4.648429 101App 4.673148 197Ap 4.736133 198Ap 4.823635 199Ap 4.885779 200Ap 4.927261 201Ap 4.945092 202Ap 4.954943 102App 4.968611 103App 4.981020 104App 5.022295 203Ap 5.029854 105App 5.062586 204Ap 5.067094 106App 5.075462 205Ap 5.141984 107App 5.149050 108App 5.203343 206Ap 5.245880 109App 5.274701 207Ap 5.287249 208Ap 5.351332 209Ap 5.391236 110App 5.394291 111App 5.409816 210Ap 5.462748 211Ap 5.505354 112App 5.516146 212Ap 5.561343 113App 5.575836 213Ap 5.576502 114App 5.613886 214Ap 5.638956 215Ap 5.680115 115App 5.744458 216Ap 5.792901 116App 5.796067 217Ap 5.825071 117App 5.854591 118App 5.867890 218Ap 5.899744 219Ap 5.942671 220Ap 6.003716 119App 6.013628 221Ap 6.049827 120App 6.086146 222Ap 6.110615 223Ap 6.151924 224Ap 6.175265 225Ap 6.323440 226Ap 6.445235 227Ap 6.607094 228Ap 6.742349 229Ap 6.832380 230Ap 6.985221 231Ap 7.071236 232Ap 7.162845 233Ap 7.170787 234Ap 7.331115 121App 10.002960 235Ap 10.046578 122App 10.049668 123App 10.052639 236Ap 10.057100 237Ap 10.071962 124App 10.085154 238Ap 10.124616 239Ap 10.165473 240Ap 10.441095 125App 12.531642 241Ap 12.561016 126App 12.579791 242Ap 12.654976 243Ap 12.728122 244Ap 17.220392 245Ap 24.432290 246Ap 24.744446 247Ap 34.025444 248Ap 34.108442 249Ap 34.558294 127App 83.992350 250Ap 84.054193 251Ap 84.314064 252Ap 88.483287 253Ap 289.164954 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66389703532036 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4994914283240632 Two-Electron Energy = 266.3925625086763489 Total Energy = -243.6638970353203604 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: 0.0105 Y: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0105 Y: 0.5629 Z: 0.0000 Total: 0.5630 Dipole Moment: [D] X: 0.0267 Y: 1.4307 Z: 0.0000 Total: 1.4309 *** tstop() called on g1 at Wed Mar 13 12:41:51 2019 Module time: user time = 102.29 seconds = 1.70 minutes system time = 0.28 seconds = 0.00 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 884.34 seconds = 14.74 minutes system time = 6.83 seconds = 0.11 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6638970353203604 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393259665264120 [Eh] Opposite-Spin Energy = -0.8069174104436867 [Eh] Correlation Energy = -1.0462433769700987 [Eh] Total Energy = -244.7101404122904569 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797753221754707 [Eh] SCS Opposite-Spin Energy = -0.9683008925324240 [Eh] SCS Correlation Energy = -1.0480762147078946 [Eh] SCS Total Energy = -244.7119732500282510 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:41:55 2019 Module time: user time = 10.81 seconds = 0.18 minutes system time = 0.33 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 895.15 seconds = 14.92 minutes system time = 7.16 seconds = 0.12 minutes total time = 300 seconds = 5.00 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71014041229046) ==> 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 12:41:55 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: cs Full point group: Cs 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 3.906994875344 -0.406891546541 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13263 B = 0.00838 C = 0.00789 [cm^-1] Rotational constants: A = 3976.21262 B = 251.08413 C = 236.53615 [MHz] Nuclear repulsion = 327.863561091950089 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' 97 97 0 0 0 0 A" 39 39 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 2.7712774011E-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: -288.43785398044861 -2.88438e+02 2.66007e-01 @DF-RHF iter 1: -431.69664071914423 -1.43259e+02 2.51224e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -419.17970238669233 1.25169e+01 2.14424e-01 DIIS @DF-RHF iter 3: -508.14328185226111 -8.89636e+01 1.12867e-01 DIIS @DF-RHF iter 4: -452.83123087944716 5.53121e+01 1.17177e-01 DIIS @DF-RHF iter 5: -530.66476881338303 -7.78335e+01 4.50964e-02 DIIS @DF-RHF iter 6: -539.89202987373596 -9.22726e+00 1.24066e-02 DIIS @DF-RHF iter 7: -540.20386370598249 -3.11834e-01 4.40853e-03 DIIS @DF-RHF iter 8: -540.23289698633209 -2.90333e-02 2.61610e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.24884463467333 -1.59476e-02 7.82022e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.24886674670529 -2.21120e-05 1.64447e-07 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.24886674682364 -1.18348e-10 1.09045e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.663831 2Ap -15.643232 3Ap -15.617308 4Ap -11.452060 5Ap -11.309666 6Ap -7.593850 7Ap -5.443464 8Ap -5.442098 1App -5.441317 9Ap -2.137487 10Ap -2.137026 2App -2.136202 3App -2.134984 11Ap -2.134907 12Ap -1.378435 13Ap -1.238629 14Ap -1.233706 15Ap -0.991379 16Ap -0.896686 17Ap -0.836467 18Ap -0.797959 19Ap -0.756469 20Ap -0.722536 21Ap -0.708478 4App -0.682145 22Ap -0.649269 5App -0.610679 23Ap -0.585836 6App -0.490315 7App -0.436257 24Ap -0.270749 25Ap -0.262059 8App -0.258528 Virtual: 26Ap 0.109885 27Ap 0.143859 9App 0.150064 28Ap 0.180853 29Ap 0.209027 30Ap 0.235390 10App 0.236088 31Ap 0.249163 32Ap 0.283321 33Ap 0.356204 34Ap 0.377938 35Ap 0.455336 36Ap 0.471008 37Ap 0.505244 38Ap 0.568488 11App 0.605419 39Ap 0.616638 40Ap 0.651300 12App 0.666173 41Ap 0.681583 13App 0.682228 42Ap 0.685427 43Ap 0.693730 44Ap 0.715064 14App 0.721210 45Ap 0.733013 15App 0.735576 46Ap 0.741885 47Ap 0.775018 48Ap 0.827479 49Ap 0.846297 16App 0.854778 50Ap 0.865799 51Ap 0.894741 52Ap 0.904757 17App 0.950793 18App 0.981729 53Ap 0.982378 54Ap 1.011667 55Ap 1.037600 56Ap 1.073609 19App 1.096338 57Ap 1.102824 58Ap 1.197789 59Ap 1.259507 60Ap 1.325430 61Ap 1.348787 20App 1.371870 21App 1.418295 22App 1.443980 62Ap 1.453345 23App 1.522348 24App 1.555018 63Ap 1.562469 64Ap 1.578681 65Ap 1.669081 25App 1.750004 26App 1.820907 66Ap 1.881714 67Ap 1.935219 27App 1.986962 28App 2.029844 68Ap 2.030624 69Ap 2.074425 29App 2.080243 70Ap 2.098562 71Ap 2.124250 72Ap 2.149502 73Ap 2.155448 30App 2.212631 74Ap 2.241962 75Ap 2.297497 76Ap 2.324081 77Ap 2.430203 78Ap 2.497309 79Ap 2.562594 80Ap 2.568561 31App 2.570701 81Ap 2.642469 82Ap 2.727889 32App 2.744188 83Ap 2.781515 33App 2.796703 34App 2.822808 35App 2.929177 84Ap 2.946594 36App 3.070698 37App 3.122551 85Ap 3.214561 38App 3.256466 86Ap 3.288041 87Ap 3.327319 88Ap 3.329446 89Ap 3.408217 90Ap 3.485668 91Ap 3.531612 92Ap 3.597283 93Ap 3.965433 94Ap 4.020889 39App 19.276940 95Ap 19.335080 96Ap 19.433488 97Ap 56.615908 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.24886674682364 => Energetics <= Nuclear Repulsion Energy = 327.8635610919500891 One-Electron Energy = -1500.0368259459485216 Two-Electron Energy = 631.9243981071748522 Total Energy = -540.2488667468236372 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 3.906994875344 -0.406891546541 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13263 B = 0.00838 C = 0.00789 [cm^-1] Rotational constants: A = 3976.21262 B = 251.08413 C = 236.53615 [MHz] Nuclear repulsion = 327.863561091950089 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1412018800E-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: -540.38776200095617 -5.40388e+02 1.34510e-02 @DF-RHF iter 1: -540.53744807472538 -1.49686e-01 4.44045e-04 @DF-RHF iter 2: -540.53896437392791 -1.51630e-03 8.88099e-05 DIIS @DF-RHF iter 3: -540.53909363361049 -1.29260e-04 3.76810e-05 DIIS @DF-RHF iter 4: -540.53911311471722 -1.94811e-05 1.04502e-05 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.53911641919751 -3.30448e-06 6.55116e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.53911641919785 -3.41061e-13 1.03029e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.659002 2Ap -15.639899 3Ap -15.617011 4Ap -11.447156 5Ap -11.302099 6Ap -7.609463 7Ap -5.458002 8Ap -5.457718 1App -5.457409 9Ap -2.152304 10Ap -2.152064 2App -2.151681 3App -2.151394 11Ap -2.151365 12Ap -1.388924 13Ap -1.250408 14Ap -1.245411 15Ap -0.998738 16Ap -0.900926 17Ap -0.834720 18Ap -0.796057 19Ap -0.766931 20Ap -0.720560 21Ap -0.708354 4App -0.680835 22Ap -0.646547 5App -0.608974 23Ap -0.585272 6App -0.488330 7App -0.435941 24Ap -0.283239 25Ap -0.275104 8App -0.271404 Virtual: 26Ap 0.027221 27Ap 0.055676 28Ap 0.074753 9App 0.084269 29Ap 0.087084 30Ap 0.090337 31Ap 0.100183 10App 0.121328 32Ap 0.123666 11App 0.125687 33Ap 0.137604 34Ap 0.166906 12App 0.173597 35Ap 0.173886 36Ap 0.185040 13App 0.190060 37Ap 0.193435 14App 0.204010 38Ap 0.217695 15App 0.222086 39Ap 0.233327 16App 0.242263 40Ap 0.244722 41Ap 0.255358 42Ap 0.260883 43Ap 0.269875 17App 0.275358 44Ap 0.276977 45Ap 0.287624 46Ap 0.299463 18App 0.300026 47Ap 0.312034 19App 0.318921 48Ap 0.319685 49Ap 0.334191 50Ap 0.339755 20App 0.340804 51Ap 0.357768 21App 0.361963 52Ap 0.367995 53Ap 0.372798 22App 0.378458 54Ap 0.386458 55Ap 0.394370 23App 0.401723 56Ap 0.411768 57Ap 0.419219 58Ap 0.421682 24App 0.439394 25App 0.445194 59Ap 0.448879 26App 0.450740 60Ap 0.455636 61Ap 0.459159 27App 0.471261 62Ap 0.475929 63Ap 0.496877 64Ap 0.503701 65Ap 0.512639 66Ap 0.515770 67Ap 0.529320 28App 0.533655 29App 0.543332 68Ap 0.544163 69Ap 0.554577 30App 0.564166 70Ap 0.565892 71Ap 0.575766 72Ap 0.582484 31App 0.586384 73Ap 0.600397 74Ap 0.609710 75Ap 0.615596 32App 0.620113 76Ap 0.625709 33App 0.649737 77Ap 0.677063 34App 0.685396 78Ap 0.689542 79Ap 0.701307 35App 0.703661 80Ap 0.714916 36App 0.722405 81Ap 0.747361 37App 0.753736 82Ap 0.761120 83Ap 0.778916 38App 0.798726 84Ap 0.826160 85Ap 0.835214 86Ap 0.859105 87Ap 0.871424 39App 0.875660 88Ap 0.898063 89Ap 0.904503 40App 0.913170 90Ap 0.915653 41App 0.931535 91Ap 0.943169 92Ap 0.951053 93Ap 0.980157 94Ap 0.989264 95Ap 1.027107 96Ap 1.030605 42App 1.058952 97Ap 1.088747 43App 1.092654 98Ap 1.110909 99Ap 1.121645 100Ap 1.128611 44App 1.138478 101Ap 1.144460 102Ap 1.173941 45App 1.180259 103Ap 1.188828 46App 1.195654 47App 1.213194 104Ap 1.214321 105Ap 1.228453 106Ap 1.241576 48App 1.249287 107Ap 1.250555 49App 1.252374 108Ap 1.258578 50App 1.271637 51App 1.293487 109Ap 1.300884 110Ap 1.312292 52App 1.322905 111Ap 1.328361 112Ap 1.339106 53App 1.367942 113Ap 1.368389 54App 1.402890 114Ap 1.431961 115Ap 1.442831 55App 1.476165 116Ap 1.486938 117Ap 1.495390 118Ap 1.516220 56App 1.524474 119Ap 1.532289 57App 1.571789 120Ap 1.575966 121Ap 1.600544 122Ap 1.613073 58App 1.658581 123Ap 1.659880 124Ap 1.683773 125Ap 1.685536 59App 1.698829 126Ap 1.718693 127Ap 1.757287 128Ap 1.760764 60App 1.777507 129Ap 1.784315 130Ap 1.825172 61App 1.830861 62App 1.867017 131Ap 1.872001 63App 1.896460 132Ap 1.924822 64App 1.941453 133Ap 1.962172 65App 2.006395 134Ap 2.013928 66App 2.038831 135Ap 2.054741 136Ap 2.080939 137Ap 2.092303 67App 2.130220 138Ap 2.142035 139Ap 2.147585 140Ap 2.158700 141Ap 2.179177 142Ap 2.242621 143Ap 2.336791 68App 2.340801 144Ap 2.418669 145Ap 2.481045 146Ap 2.533562 147Ap 2.556428 148Ap 2.624621 69App 2.688971 149Ap 2.722597 70App 2.756737 150Ap 2.818416 71App 2.849681 151Ap 2.892889 152Ap 2.940940 153Ap 2.982024 72App 3.022490 154Ap 3.027920 155Ap 3.088852 156Ap 3.107367 73App 3.128365 74App 3.144228 157Ap 3.169567 158Ap 3.190201 159Ap 3.203309 75App 3.212491 160Ap 3.230408 76App 3.286622 77App 3.296520 161Ap 3.333221 78App 3.337291 162Ap 3.363422 163Ap 3.404853 79App 3.422144 164Ap 3.422978 165Ap 3.435709 80App 3.441838 81App 3.450682 82App 3.473063 166Ap 3.485646 167Ap 3.490155 83App 3.495711 168Ap 3.507236 169Ap 3.561310 170Ap 3.585536 84App 3.606843 85App 3.610332 171Ap 3.612164 86App 3.623338 172Ap 3.635129 87App 3.639245 173Ap 3.643901 88App 3.663302 174Ap 3.680353 175Ap 3.706935 176Ap 3.722597 89App 3.740838 177Ap 3.752923 178Ap 3.772370 90App 3.774394 91App 3.808244 179Ap 3.822815 180Ap 3.849170 181Ap 3.891481 92App 3.923134 182Ap 3.935357 93App 3.970107 183Ap 4.016040 94App 4.037633 184Ap 4.047318 185Ap 4.079028 95App 4.088506 186Ap 4.109035 96App 4.159317 187Ap 4.175090 97App 4.186804 188Ap 4.241996 189Ap 4.265882 98App 4.285945 190Ap 4.292757 99App 4.316806 100App 4.339327 191Ap 4.359140 101App 4.373728 192Ap 4.382264 102App 4.383666 193Ap 4.412716 194Ap 4.425255 103App 4.429877 195Ap 4.459549 104App 4.488904 196Ap 4.500294 105App 4.542643 197Ap 4.570405 198Ap 4.585243 106App 4.602990 199Ap 4.632371 200Ap 4.654494 201Ap 4.690225 202Ap 4.726123 203Ap 4.739716 204Ap 4.765899 205Ap 4.803210 107App 4.813678 206Ap 4.885623 207Ap 4.962329 208Ap 5.033119 209Ap 5.062158 210Ap 5.080105 211Ap 5.099259 108App 5.112323 109App 5.115451 110App 5.160251 212Ap 5.170696 213Ap 5.189114 111App 5.215658 214Ap 5.217176 112App 5.220836 113App 5.292415 215Ap 5.311701 114App 5.348301 216Ap 5.387915 115App 5.422426 217Ap 5.423548 218Ap 5.499778 219Ap 5.531837 116App 5.538477 117App 5.552529 220Ap 5.607601 221Ap 5.651475 118App 5.665534 222Ap 5.704477 119App 5.712627 223Ap 5.715508 120App 5.764853 224Ap 5.779580 225Ap 5.827326 121App 5.883667 226Ap 5.935188 122App 5.935257 227Ap 5.971805 123App 5.990602 124App 6.013590 228Ap 6.036173 229Ap 6.089017 230Ap 6.160524 125App 6.163651 231Ap 6.196212 126App 6.234991 232Ap 6.258660 233Ap 6.303313 234Ap 6.313351 235Ap 6.471637 236Ap 6.603589 237Ap 6.755897 238Ap 6.885044 239Ap 6.977657 240Ap 7.128733 241Ap 7.211909 242Ap 7.306605 243Ap 7.327747 244Ap 7.483066 245Ap 24.580163 246Ap 24.882696 247Ap 34.162740 248Ap 34.265401 249Ap 34.709754 127App 35.364317 250Ap 35.416807 251Ap 35.645958 252Ap 43.948007 253Ap 118.896292 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.53911641919785 => Energetics <= Nuclear Repulsion Energy = 327.8635610919500891 One-Electron Energy = -1500.2188719705097810 Two-Electron Energy = 631.8161944593618955 Total Energy = -540.5391164191978532 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: 184.5788 Y: -19.2228 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -190.2076 Y: 20.3263 Z: 0.0000 Dipole Moment: [e a0] X: -5.6288 Y: 1.1035 Z: 0.0000 Total: 5.7359 Dipole Moment: [D] X: -14.3070 Y: 2.8047 Z: 0.0000 Total: 14.5793 *** tstop() called on g1 at Wed Mar 13 12:42:32 2019 Module time: user time = 112.03 seconds = 1.87 minutes system time = 1.09 seconds = 0.02 minutes total time = 37 seconds = 0.62 minutes Total time: user time = 1007.19 seconds = 16.79 minutes system time = 8.25 seconds = 0.14 minutes total time = 337 seconds = 5.62 minutes *** tstart() called on g1 *** at Wed Mar 13 12:42:32 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5391164191978532 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4605213149887964 [Eh] Opposite-Spin Energy = -1.1994061569571304 [Eh] Correlation Energy = -1.6599274719459269 [Eh] Total Energy = -542.1990438911437877 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1535071049962655 [Eh] SCS Opposite-Spin Energy = -1.4392873883485564 [Eh] SCS Correlation Energy = -1.5927944933448219 [Eh] SCS Total Energy = -542.1319109125427076 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:42:37 2019 Module time: user time = 13.63 seconds = 0.23 minutes system time = 0.45 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1020.82 seconds = 17.01 minutes system time = 8.70 seconds = 0.14 minutes total time = 342 seconds = 5.70 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.19904389114379) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.050620383670 0.000000000000 0.000000000000 2 -542.199043891144 -93.137160963421 -93.137160963421 => 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 -93.137161 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 12:42:37 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: cs Full point group: Cs 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 4.006766915132 -0.400143207747 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13254 B = 0.00798 C = 0.00754 [cm^-1] Rotational constants: A = 3973.59236 B = 239.26520 C = 226.00997 [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' 97 97 0 0 0 0 A" 39 39 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 2.7745229274E-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: -30.97004285400595 -3.09700e+01 2.55446e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -172.17874538607202 -1.41209e+02 2.77430e-01 @DF-RHF iter 2: -290.06462100082274 -1.17886e+02 1.55227e-01 DIIS @DF-RHF iter 3: -295.25522705768429 -5.19061e+00 3.16501e-02 DIIS @DF-RHF iter 4: -296.68177518765066 -1.42655e+00 7.62635e-03 DIIS @DF-RHF iter 5: -296.72468520438611 -4.29100e-02 1.37269e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72716546979620 -2.48027e-03 1.95787e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72716750321570 -2.03342e-06 3.13422e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72716750322155 -5.85487e-12 1.96887e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.438770 2Ap -5.287286 3Ap -5.287130 1App -5.286990 4Ap -1.980830 5Ap -1.980813 2App -1.980679 3App -1.980511 6Ap -1.980485 7Ap -0.585161 4App -0.106662 8Ap -0.106248 9Ap -0.105627 Virtual: 10Ap 0.195941 11Ap 0.241553 12Ap 0.287212 13Ap 0.339566 5App 0.340646 14Ap 0.362079 15Ap 0.416594 16Ap 0.437583 17Ap 0.479355 6App 0.507902 18Ap 0.527398 19Ap 0.586007 20Ap 0.636520 7App 0.644430 21Ap 0.654253 22Ap 0.701057 8App 0.719803 23Ap 0.730032 24Ap 0.780589 25Ap 0.805258 9App 0.811162 10App 0.826204 26Ap 0.834737 27Ap 0.851433 28Ap 0.884390 11App 0.884672 12App 0.888611 29Ap 0.893695 30Ap 0.914107 31Ap 0.938724 13App 0.992310 32Ap 1.042142 33Ap 1.070964 34Ap 1.131780 35Ap 1.191632 36Ap 1.229335 37Ap 1.269023 38Ap 1.369905 39Ap 1.427926 14App 1.636811 40Ap 1.701591 41Ap 1.774154 42Ap 1.803398 43Ap 1.847877 44Ap 1.883044 45Ap 1.932719 46Ap 1.999195 15App 2.064931 47Ap 2.086066 16App 2.129418 17App 2.170098 48Ap 2.174538 49Ap 2.239133 18App 2.268065 50Ap 2.291863 19App 2.301513 51Ap 2.341701 20App 2.379319 21App 2.389920 52Ap 2.397105 53Ap 2.435921 54Ap 2.463047 22App 2.506575 55Ap 2.508840 56Ap 2.565987 23App 2.578499 57Ap 2.711512 58Ap 2.752961 59Ap 2.773974 24App 2.801772 60Ap 2.825715 25App 2.963111 61Ap 2.968355 26App 2.974245 62Ap 3.048229 63Ap 3.094374 64Ap 3.165887 27App 3.248049 65Ap 3.253029 66Ap 3.275826 67Ap 3.332707 68Ap 3.390225 69Ap 3.505865 70Ap 3.551504 28App 3.574916 71Ap 3.623552 72Ap 3.741719 73Ap 4.012094 29App 4.016034 30App 4.045407 31App 4.120797 32App 4.164440 33App 4.174860 34App 4.219028 35App 4.360293 74Ap 4.361205 75Ap 4.409501 36App 4.461906 76Ap 4.475780 37App 4.500434 77Ap 4.559763 78Ap 4.735657 79Ap 4.868411 80Ap 4.993851 81Ap 5.096659 82Ap 5.154059 38App 5.289597 83Ap 5.326674 84Ap 5.519097 85Ap 5.967106 86Ap 6.273416 87Ap 6.316627 88Ap 6.399418 89Ap 6.459718 39App 19.429887 90Ap 19.477416 91Ap 19.558453 92Ap 19.586611 93Ap 19.796563 94Ap 26.824146 95Ap 26.934171 96Ap 27.016754 97Ap 56.762608 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72716750322155 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2399515029542272 Two-Electron Energy = 228.5127839997327044 Total Energy = -296.7271675032214944 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.006766915132 -0.400143207747 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13254 B = 0.00798 C = 0.00754 [cm^-1] Rotational constants: A = 3973.59236 B = 239.26520 C = 226.00997 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1450569356E-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: -296.73166067438251 -2.96732e+02 1.13345e-03 @DF-RHF iter 1: -296.74243980748122 -1.07791e-02 1.54853e-04 @DF-RHF iter 2: -296.74343234164763 -9.92534e-04 4.91015e-05 DIIS @DF-RHF iter 3: -296.74356856793662 -1.36226e-04 1.42962e-05 DIIS @DF-RHF iter 4: -296.74357334790380 -4.77997e-06 4.53117e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357412707400 -7.79170e-07 3.59492e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357412707445 -4.54747e-13 3.30191e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464595 2Ap -5.312780 1App -5.312779 3Ap -5.312777 2App -2.006679 4Ap -2.006679 5Ap -2.006679 6Ap -2.006672 3App -2.006671 7Ap -0.607666 4App -0.126066 8Ap -0.126036 9Ap -0.126023 Virtual: 10Ap 0.134794 11Ap 0.163302 12Ap 0.175052 5App 0.181958 13Ap 0.185904 14Ap 0.192169 15Ap 0.222830 6App 0.229169 16Ap 0.244943 17Ap 0.258980 18Ap 0.264387 7App 0.272388 19Ap 0.296864 20Ap 0.311766 8App 0.314941 21Ap 0.324313 22Ap 0.330470 9App 0.334504 23Ap 0.338354 10App 0.347010 24Ap 0.360106 25Ap 0.377228 11App 0.378513 26Ap 0.382575 12App 0.387386 27Ap 0.391691 28Ap 0.399060 29Ap 0.407533 30Ap 0.427772 13App 0.432526 31Ap 0.437790 14App 0.439832 32Ap 0.443006 33Ap 0.459828 15App 0.467427 34Ap 0.475632 35Ap 0.488835 16App 0.495977 36Ap 0.504017 37Ap 0.513725 17App 0.518441 38Ap 0.530316 18App 0.547440 39Ap 0.555679 40Ap 0.558206 19App 0.563948 41Ap 0.573025 42Ap 0.579281 20App 0.586092 21App 0.586889 43Ap 0.599474 44Ap 0.613140 45Ap 0.626781 22App 0.633296 46Ap 0.637549 47Ap 0.641064 48Ap 0.653543 49Ap 0.665307 50Ap 0.675248 23App 0.688837 51Ap 0.690011 52Ap 0.708543 24App 0.709551 25App 0.717804 53Ap 0.726182 54Ap 0.740576 26App 0.741490 55Ap 0.750014 27App 0.759718 28App 0.762622 56Ap 0.776339 29App 0.790114 57Ap 0.799011 58Ap 0.806370 59Ap 0.827784 30App 0.829427 60Ap 0.832817 61Ap 0.846841 31App 0.848571 62Ap 0.859681 63Ap 0.878336 64Ap 0.882226 65Ap 0.891421 66Ap 0.903694 32App 0.925103 33App 0.933358 67Ap 0.936162 68Ap 0.975409 69Ap 0.980940 70Ap 1.016141 34App 1.022723 71Ap 1.043142 35App 1.043822 72Ap 1.063025 73Ap 1.078953 74Ap 1.103401 75Ap 1.140433 76Ap 1.144869 36App 1.165167 77Ap 1.197700 78Ap 1.235648 79Ap 1.303875 80Ap 1.324392 81Ap 1.349928 37App 1.350826 82Ap 1.383684 38App 1.389266 83Ap 1.395689 39App 1.400752 84Ap 1.405017 40App 1.413993 85Ap 1.419175 41App 1.427541 86Ap 1.433823 42App 1.441645 87Ap 1.465102 88Ap 1.495515 43App 1.502775 89Ap 1.503500 44App 1.514710 90Ap 1.520870 45App 1.530566 91Ap 1.537712 92Ap 1.552817 93Ap 1.563436 46App 1.565408 94Ap 1.585735 95Ap 1.607872 47App 1.624898 96Ap 1.628371 97Ap 1.651063 48App 1.661588 98Ap 1.681218 49App 1.688894 99Ap 1.692856 100Ap 1.701988 101Ap 1.718639 50App 1.719217 51App 1.726800 102Ap 1.742501 103Ap 1.751150 52App 1.770686 104Ap 1.780326 105Ap 1.781733 106Ap 1.804745 53App 1.836759 107Ap 1.845890 54App 1.851014 108Ap 1.869060 109Ap 1.879755 110Ap 1.914314 55App 1.926313 111Ap 1.938787 112Ap 1.948610 113Ap 1.960358 114Ap 1.975642 56App 1.977330 57App 2.037019 115Ap 2.049277 58App 2.057254 116Ap 2.066045 117Ap 2.080989 59App 2.109019 118Ap 2.147427 119Ap 2.150839 120Ap 2.184035 60App 2.193950 121Ap 2.222926 122Ap 2.257719 123Ap 2.270017 61App 2.272795 62App 2.297750 124Ap 2.371288 125Ap 2.439953 63App 2.497316 64App 2.514066 126Ap 2.515106 127Ap 2.532165 128Ap 2.543350 129Ap 2.594624 130Ap 2.623473 131Ap 2.697828 65App 2.721144 132Ap 2.741460 66App 2.814240 133Ap 2.831146 134Ap 2.943080 135Ap 3.018207 136Ap 3.050646 137Ap 3.186943 138Ap 3.214665 139Ap 3.251772 140Ap 3.383117 141Ap 3.388127 142Ap 3.583894 143Ap 3.639475 67App 3.749844 144Ap 3.753736 68App 3.753988 69App 3.756711 145Ap 3.772807 70App 3.791731 146Ap 3.821610 71App 3.828422 147Ap 3.832095 72App 3.868839 73App 3.933767 74App 3.955590 148Ap 3.966861 75App 3.981672 76App 3.994305 149Ap 4.034668 150Ap 4.052562 77App 4.068788 151Ap 4.070071 152Ap 4.143605 78App 4.145662 79App 4.152412 153Ap 4.177960 154Ap 4.200660 155Ap 4.264091 156Ap 4.275264 80App 4.302494 157Ap 4.335012 81App 4.358441 158Ap 4.369638 159Ap 4.396506 160Ap 4.433567 82App 4.454811 161Ap 4.488699 83App 4.491973 84App 4.518509 162Ap 4.540598 163Ap 4.570947 85App 4.607770 164Ap 4.635425 165Ap 4.688272 86App 4.709197 166Ap 4.717760 167Ap 4.718071 87App 4.719650 88App 4.743132 89App 4.757112 168Ap 4.774756 169Ap 4.793697 90App 4.800291 91App 4.823477 170Ap 4.838543 171Ap 4.843607 172Ap 4.870377 92App 4.889131 173Ap 4.896937 93App 4.903738 174Ap 4.915621 94App 4.936596 95App 4.957356 175Ap 4.958357 96App 4.977701 97App 4.991354 176Ap 4.992907 177Ap 5.011488 98App 5.018095 178Ap 5.029236 99App 5.032229 179Ap 5.072037 180Ap 5.083063 181Ap 5.128361 100App 5.140210 182Ap 5.153926 101App 5.154940 183Ap 5.176369 184Ap 5.225667 185Ap 5.240287 102App 5.246879 186Ap 5.285037 187Ap 5.306684 188Ap 5.338420 103App 5.377194 189Ap 5.396052 190Ap 5.440432 191Ap 5.464531 192Ap 5.537529 193Ap 5.564768 104App 5.565129 194Ap 5.569258 195Ap 5.615159 196Ap 5.622432 197Ap 5.681171 198Ap 5.757712 199Ap 5.865809 200Ap 5.914116 201Ap 5.937700 202Ap 5.993580 203Ap 6.041497 105App 6.051056 204Ap 6.130935 106App 6.162516 205Ap 6.280480 107App 6.297177 206Ap 6.305242 108App 6.387079 109App 6.434420 207Ap 6.443294 110App 6.523266 208Ap 6.536908 111App 6.539814 112App 6.594918 209Ap 6.619699 113App 6.671318 210Ap 6.698976 114App 6.831514 211Ap 6.835794 115App 6.860145 212Ap 6.876140 213Ap 7.017894 214Ap 7.055811 116App 7.140936 215Ap 7.211993 216Ap 7.221226 117App 7.266318 118App 7.362642 217Ap 7.368477 119App 7.426079 120App 7.461038 121App 7.482238 122App 7.494122 218Ap 7.537663 123App 7.592038 124App 7.630564 219Ap 7.675764 220Ap 7.735094 125App 7.838538 221Ap 7.902469 126App 7.967341 222Ap 8.028118 223Ap 8.049241 224Ap 8.134482 225Ap 8.172950 226Ap 8.250986 227Ap 8.416598 228Ap 8.472847 229Ap 8.749080 230Ap 8.779192 231Ap 8.908113 232Ap 8.923943 233Ap 9.064094 234Ap 9.485991 235Ap 9.535307 236Ap 9.581675 237Ap 9.682561 238Ap 9.879696 239Ap 9.947805 240Ap 11.560077 241Ap 11.742948 242Ap 15.007825 243Ap 15.082150 244Ap 15.435397 127App 35.506511 245Ap 35.553004 246Ap 35.771437 247Ap 44.071971 248Ap 67.461291 249Ap 67.644379 250Ap 94.758160 251Ap 94.879815 252Ap 95.339910 253Ap 119.035383 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74357412707445 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6429400064398578 Two-Electron Energy = 227.8993658793653765 Total Energy = -296.7435741270744529 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: 189.2923 Y: -18.9040 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -196.8650 Y: 19.6601 Z: 0.0000 Dipole Moment: [e a0] X: -7.5727 Y: 0.7560 Z: 0.0000 Total: 7.6104 Dipole Moment: [D] X: -19.2479 Y: 1.9216 Z: 0.0000 Total: 19.3436 *** tstop() called on g1 at Wed Mar 13 12:43:06 2019 Module time: user time = 88.63 seconds = 1.48 minutes system time = 0.27 seconds = 0.00 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 1109.86 seconds = 18.50 minutes system time = 8.97 seconds = 0.15 minutes total time = 371 seconds = 6.18 minutes *** tstart() called on g1 *** at Wed Mar 13 12:43:06 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435741270744529 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2127344680896480 [Eh] Opposite-Spin Energy = -0.3835858823930763 [Eh] Correlation Energy = -0.5963203504827244 [Eh] Total Energy = -297.3398944775571522 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0709114893632160 [Eh] SCS Opposite-Spin Energy = -0.4603030588716915 [Eh] SCS Correlation Energy = -0.5312145482349075 [Eh] SCS Total Energy = -297.2747886753093667 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:43:09 2019 Module time: user time = 9.67 seconds = 0.16 minutes system time = 0.26 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 1119.53 seconds = 18.66 minutes system time = 9.23 seconds = 0.15 minutes total time = 374 seconds = 6.23 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33989447755715) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:43:09 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: cs Full point group: Cs 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) 4.006766915132 -0.400143207747 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13254 B = 0.00798 C = 0.00754 [cm^-1] Rotational constants: A = 3973.59236 B = 239.26520 C = 226.00997 [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' 97 97 0 0 0 0 A" 39 39 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 2.7745229274E-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: -241.08924365520798 -2.41089e+02 8.28573e-02 @DF-RHF iter 1: -243.22982745766754 -2.14058e+00 1.04194e-02 @DF-RHF iter 2: -243.36129581129322 -1.31468e-01 4.27615e-03 DIIS @DF-RHF iter 3: -243.38521980322253 -2.39240e-02 1.01891e-03 DIIS @DF-RHF iter 4: -243.38748947494588 -2.26967e-03 2.60260e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38766611699089 -1.76642e-04 8.29800e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38766611883437 -1.84349e-09 4.49997e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793890 2Ap -15.792370 3Ap -15.792023 4Ap -11.601144 5Ap -11.447552 6Ap -1.525479 7Ap -1.389859 8Ap -1.375749 9Ap -1.136088 10Ap -1.037905 11Ap -0.979995 12Ap -0.940670 13Ap -0.865203 14Ap -0.861618 1App -0.827955 15Ap -0.801287 2App -0.746812 16Ap -0.727902 3App -0.623867 4App -0.594403 Virtual: 17Ap -0.028173 5App 0.006369 18Ap 0.008885 19Ap 0.022689 20Ap 0.045616 21Ap 0.074853 22Ap 0.100162 23Ap 0.111287 6App 0.116085 24Ap 0.123334 7App 0.128512 25Ap 0.172612 26Ap 0.182912 27Ap 0.224119 28Ap 0.301782 29Ap 0.320679 30Ap 0.339092 31Ap 0.376426 8App 0.470780 32Ap 0.493801 33Ap 0.521101 9App 0.533871 34Ap 0.544049 35Ap 0.568968 36Ap 0.575947 37Ap 0.697095 38Ap 0.714544 10App 0.723495 39Ap 0.724066 40Ap 0.742456 41Ap 0.773131 11App 0.817316 42Ap 0.828079 12App 0.837899 43Ap 0.851867 44Ap 0.887496 45Ap 0.894023 13App 0.900630 46Ap 0.936885 14App 0.940601 47Ap 0.942391 15App 0.955694 48Ap 0.963550 49Ap 0.982875 16App 1.049470 50Ap 1.065682 51Ap 1.089468 52Ap 1.102542 53Ap 1.144141 54Ap 1.196507 17App 1.227069 55Ap 1.268335 18App 1.289142 19App 1.300282 56Ap 1.304615 20App 1.378298 21App 1.401265 57Ap 1.416021 58Ap 1.440496 59Ap 1.523216 22App 1.618344 23App 1.667930 60Ap 1.747463 61Ap 1.794516 24App 1.849841 62Ap 1.890046 25App 1.891454 63Ap 1.939834 26App 1.940016 64Ap 1.952891 65Ap 1.978287 66Ap 2.003936 67Ap 2.013684 27App 2.066685 68Ap 2.101373 69Ap 2.139657 70Ap 2.174140 71Ap 2.278841 72Ap 2.338990 73Ap 2.418954 28App 2.424539 74Ap 2.434385 75Ap 2.502145 76Ap 2.579773 29App 2.596288 77Ap 2.638885 30App 2.653392 31App 2.686298 32App 2.779302 78Ap 2.806678 33App 2.927626 34App 2.973625 79Ap 3.071294 35App 3.115646 80Ap 3.139359 81Ap 3.179509 82Ap 3.182765 83Ap 3.262834 84Ap 3.343691 85Ap 3.391629 86Ap 3.441328 87Ap 3.811270 88Ap 3.877336 36App 7.689669 89Ap 7.711363 90Ap 7.747994 91Ap 9.189395 37App 10.118742 38App 10.120065 92Ap 10.120271 93Ap 10.142186 94Ap 10.315145 39App 53.910491 95Ap 54.004649 96Ap 54.180314 97Ap 128.485539 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38766611883437 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9378565016453422 Two-Electron Energy = 266.1071584984836136 Total Energy = -243.3876661188343746 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 4.006766915132 -0.400143207747 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13254 B = 0.00798 C = 0.00754 [cm^-1] Rotational constants: A = 3973.59236 B = 239.26520 C = 226.00997 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1450569356E-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: -243.52180323367892 -2.43522e+02 1.33876e-02 @DF-RHF iter 1: -243.66290886032476 -1.41106e-01 4.22852e-04 @DF-RHF iter 2: -243.66383492883801 -9.26069e-04 7.47458e-05 DIIS @DF-RHF iter 3: -243.66389754946692 -6.26206e-05 2.76050e-05 DIIS @DF-RHF iter 4: -243.66390692750218 -9.37804e-06 7.02233e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66390792166436 -9.94162e-07 1.50090e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66390792166411 2.55795e-13 1.15205e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789487 2Ap -15.789421 3Ap -15.787245 4Ap -11.595723 5Ap -11.440118 6Ap -1.535193 7Ap -1.400453 8Ap -1.387140 9Ap -1.142961 10Ap -1.041987 11Ap -0.976954 12Ap -0.938338 13Ap -0.861690 14Ap -0.858970 1App -0.826227 15Ap -0.797578 2App -0.745542 16Ap -0.727174 3App -0.622274 4App -0.592845 Virtual: 17Ap -0.084110 18Ap -0.059017 19Ap -0.057352 5App -0.050457 20Ap -0.033381 21Ap -0.030513 22Ap -0.011331 6App -0.010771 23Ap -0.007770 24Ap 0.016943 7App 0.020358 25Ap 0.040326 26Ap 0.045366 27Ap 0.051829 8App 0.051907 28Ap 0.060620 9App 0.061807 10App 0.065109 29Ap 0.076226 30Ap 0.091818 31Ap 0.097786 11App 0.100404 12App 0.112763 32Ap 0.118056 13App 0.127867 33Ap 0.128540 34Ap 0.135471 35Ap 0.137423 36Ap 0.152344 14App 0.152813 37Ap 0.158593 38Ap 0.167534 15App 0.180996 39Ap 0.184170 16App 0.190424 40Ap 0.196817 41Ap 0.203204 42Ap 0.216028 17App 0.223054 43Ap 0.226146 44Ap 0.235890 18App 0.236977 45Ap 0.245806 46Ap 0.257176 19App 0.257264 47Ap 0.265169 48Ap 0.279949 49Ap 0.283590 20App 0.289561 50Ap 0.302935 51Ap 0.320206 52Ap 0.320855 21App 0.327063 53Ap 0.331235 22App 0.331600 23App 0.339242 54Ap 0.344579 55Ap 0.361031 56Ap 0.366530 57Ap 0.386780 58Ap 0.395128 59Ap 0.406613 24App 0.413438 60Ap 0.418532 25App 0.422288 61Ap 0.424117 62Ap 0.437332 26App 0.445802 63Ap 0.452645 64Ap 0.461613 65Ap 0.479347 27App 0.484301 66Ap 0.497780 67Ap 0.507702 68Ap 0.522761 28App 0.533400 69Ap 0.543619 29App 0.552305 70Ap 0.562533 30App 0.562869 71Ap 0.567905 31App 0.579170 32App 0.584479 72Ap 0.588972 33App 0.619162 73Ap 0.624936 74Ap 0.639550 34App 0.650592 75Ap 0.651711 35App 0.665702 76Ap 0.676530 77Ap 0.693452 78Ap 0.708291 79Ap 0.732144 36App 0.743259 80Ap 0.750992 81Ap 0.761689 82Ap 0.772068 37App 0.783807 83Ap 0.784814 38App 0.789356 84Ap 0.791531 85Ap 0.818745 86Ap 0.831092 87Ap 0.856588 88Ap 0.872213 89Ap 0.895263 90Ap 0.902254 39App 0.927839 91Ap 0.961262 40App 0.962180 92Ap 0.983686 93Ap 0.994108 41App 1.004051 94Ap 1.006176 95Ap 1.025769 96Ap 1.044062 97Ap 1.059157 42App 1.059172 43App 1.067593 98Ap 1.087183 44App 1.090785 99Ap 1.129786 45App 1.135440 100Ap 1.157115 46App 1.180182 101Ap 1.181565 47App 1.205139 102Ap 1.211642 48App 1.255737 103Ap 1.258680 104Ap 1.298414 49App 1.305172 105Ap 1.310376 106Ap 1.333121 107Ap 1.351840 108Ap 1.376284 109Ap 1.381241 50App 1.381569 110Ap 1.431047 111Ap 1.459033 112Ap 1.475078 51App 1.505151 113Ap 1.509604 114Ap 1.541863 52App 1.556417 115Ap 1.571755 116Ap 1.606404 117Ap 1.618813 53App 1.640760 118Ap 1.650402 119Ap 1.671323 54App 1.676509 55App 1.723509 120Ap 1.739250 56App 1.824063 57App 1.837042 121Ap 1.838414 122Ap 1.848384 58App 1.849652 59App 1.855327 123Ap 1.878049 60App 1.880957 124Ap 1.898719 125Ap 1.917607 126Ap 1.940792 61App 1.944014 127Ap 1.955482 128Ap 1.976996 62App 1.992098 129Ap 2.005059 130Ap 2.031225 131Ap 2.035345 132Ap 2.067006 133Ap 2.109895 63App 2.167921 64App 2.173297 134Ap 2.205536 135Ap 2.236322 65App 2.253854 136Ap 2.272361 137Ap 2.287125 138Ap 2.359541 139Ap 2.390904 140Ap 2.412672 141Ap 2.461497 142Ap 2.519890 66App 2.552096 143Ap 2.579608 67App 2.620378 144Ap 2.686690 68App 2.694079 145Ap 2.765677 146Ap 2.807111 147Ap 2.845260 69App 2.886670 148Ap 2.888821 149Ap 2.943991 150Ap 2.964424 70App 2.992911 71App 3.004308 151Ap 3.032918 152Ap 3.054311 153Ap 3.057779 72App 3.068098 154Ap 3.079726 73App 3.149447 74App 3.160576 75App 3.186643 155Ap 3.197139 156Ap 3.223402 157Ap 3.275249 158Ap 3.284136 76App 3.285426 159Ap 3.296936 77App 3.299517 78App 3.307058 79App 3.333873 80App 3.353472 160Ap 3.353909 161Ap 3.364364 162Ap 3.377975 163Ap 3.421917 164Ap 3.452726 81App 3.487175 165Ap 3.499974 82App 3.522937 166Ap 3.561017 167Ap 3.581426 168Ap 3.594352 83App 3.596452 84App 3.630727 85App 3.661883 169Ap 3.671512 170Ap 3.687929 171Ap 3.699222 86App 3.745124 172Ap 3.772338 87App 3.825101 173Ap 3.826402 174Ap 3.879063 88App 3.903749 89App 3.935579 175Ap 3.940148 176Ap 3.950044 90App 4.020104 177Ap 4.035100 91App 4.045762 178Ap 4.078082 179Ap 4.101443 92App 4.129385 180Ap 4.148563 93App 4.180424 94App 4.206988 181Ap 4.212219 95App 4.221077 182Ap 4.239358 96App 4.239813 183Ap 4.263596 184Ap 4.277087 97App 4.288420 185Ap 4.311840 98App 4.351832 186Ap 4.354531 187Ap 4.370341 99App 4.391037 188Ap 4.433483 189Ap 4.445083 100App 4.460856 190Ap 4.484814 191Ap 4.514907 192Ap 4.539376 193Ap 4.582752 194Ap 4.592134 195Ap 4.614953 196Ap 4.643855 101App 4.672638 197Ap 4.733991 198Ap 4.823446 199Ap 4.884878 200Ap 4.926269 201Ap 4.944406 202Ap 4.953626 102App 4.968394 103App 4.981010 104App 5.022011 203Ap 5.029364 105App 5.060338 204Ap 5.062365 106App 5.075268 205Ap 5.138488 107App 5.148490 108App 5.202989 206Ap 5.245803 109App 5.274060 207Ap 5.285700 208Ap 5.348985 209Ap 5.390314 110App 5.394003 111App 5.409156 210Ap 5.462020 211Ap 5.505018 112App 5.516000 212Ap 5.560950 113App 5.574883 213Ap 5.576125 114App 5.613519 214Ap 5.638514 215Ap 5.679593 115App 5.744341 216Ap 5.792193 116App 5.795857 217Ap 5.824539 117App 5.854187 118App 5.867533 218Ap 5.899691 219Ap 5.942596 220Ap 6.001789 119App 6.013180 221Ap 6.048795 120App 6.085797 222Ap 6.110280 223Ap 6.151419 224Ap 6.174199 225Ap 6.322873 226Ap 6.444672 227Ap 6.606949 228Ap 6.742223 229Ap 6.830835 230Ap 6.984979 231Ap 7.069837 232Ap 7.160828 233Ap 7.169844 234Ap 7.330754 121App 10.005094 235Ap 10.047403 122App 10.053410 123App 10.056032 236Ap 10.058144 237Ap 10.073782 124App 10.082474 238Ap 10.116602 239Ap 10.149806 240Ap 10.421299 125App 12.534925 241Ap 12.560912 126App 12.579479 242Ap 12.650483 243Ap 12.683215 244Ap 17.204844 245Ap 24.431358 246Ap 24.743304 247Ap 34.024879 248Ap 34.105134 249Ap 34.554887 127App 83.994135 250Ap 84.048722 251Ap 84.298631 252Ap 88.462335 253Ap 289.151193 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66390792166411 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4992413090409400 Two-Electron Energy = 266.3923015030494525 Total Energy = -243.6639079216641335 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: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0102 Y: 0.5629 Z: 0.0000 Total: 0.5630 Dipole Moment: [D] X: 0.0259 Y: 1.4307 Z: 0.0000 Total: 1.4309 *** tstop() called on g1 at Wed Mar 13 12:43:53 2019 Module time: user time = 92.05 seconds = 1.53 minutes system time = 0.28 seconds = 0.00 minutes total time = 44 seconds = 0.73 minutes Total time: user time = 1211.59 seconds = 20.19 minutes system time = 9.51 seconds = 0.16 minutes total time = 418 seconds = 6.97 minutes *** tstart() called on g1 *** at Wed Mar 13 12:43:53 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6639079216641051 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393213042606145 [Eh] Opposite-Spin Energy = -0.8068970173622829 [Eh] Correlation Energy = -1.0462183216228973 [Eh] Total Energy = -244.7101262432869930 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797737680868715 [Eh] SCS Opposite-Spin Energy = -0.9682764208347394 [Eh] SCS Correlation Energy = -1.0480501889216109 [Eh] SCS Total Energy = -244.7119581105857264 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:43:57 2019 Module time: user time = 10.66 seconds = 0.18 minutes system time = 0.34 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1222.25 seconds = 20.37 minutes system time = 9.85 seconds = 0.16 minutes total time = 422 seconds = 7.03 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71012624328699) ==> 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 12:43:57 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: cs Full point group: Cs 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 4.006766915132 -0.400143207747 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13254 B = 0.00798 C = 0.00754 [cm^-1] Rotational constants: A = 3973.59236 B = 239.26520 C = 226.00997 [MHz] Nuclear repulsion = 324.659632002084777 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' 97 97 0 0 0 0 A" 39 39 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 2.7745229274E-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: -288.42542369776771 -2.88425e+02 2.63047e-01 @DF-RHF iter 1: -431.18991819322423 -1.42764e+02 2.52143e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -419.31805628335331 1.18719e+01 2.17540e-01 DIIS @DF-RHF iter 3: -508.08683577721018 -8.87688e+01 1.10651e-01 DIIS @DF-RHF iter 4: -450.90052998109093 5.71863e+01 1.16063e-01 DIIS @DF-RHF iter 5: -529.67272860588082 -7.87722e+01 5.28035e-02 DIIS @DF-RHF iter 6: -540.01043201350205 -1.03377e+01 1.04342e-02 DIIS @DF-RHF iter 7: -540.23052387802670 -2.20092e-01 3.45736e-03 DIIS @DF-RHF iter 8: -540.24382047685629 -1.32966e-02 1.83014e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.25092426635217 -7.10379e-03 3.90499e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.25092896810133 -4.70175e-06 3.03551e-08 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.25092896810361 -2.27374e-12 1.84447e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.666753 2Ap -15.646356 3Ap -15.623236 4Ap -11.455721 5Ap -11.312625 6Ap -7.591057 7Ap -5.440617 8Ap -5.439275 1App -5.438544 9Ap -2.134548 10Ap -2.134137 2App -2.133368 3App -2.132125 11Ap -2.132055 12Ap -1.381810 13Ap -1.241914 14Ap -1.236998 15Ap -0.994637 16Ap -0.899060 17Ap -0.838777 18Ap -0.800949 19Ap -0.751503 20Ap -0.725393 21Ap -0.712249 4App -0.685487 22Ap -0.652951 5App -0.613546 23Ap -0.588727 6App -0.493061 7App -0.440243 24Ap -0.267541 25Ap -0.258308 8App -0.255211 Virtual: 26Ap 0.107805 27Ap 0.141760 9App 0.146865 28Ap 0.178974 29Ap 0.206515 30Ap 0.232152 10App 0.233781 31Ap 0.246349 32Ap 0.278465 33Ap 0.353320 34Ap 0.370401 35Ap 0.452953 36Ap 0.467716 37Ap 0.503099 38Ap 0.570558 11App 0.603543 39Ap 0.618357 40Ap 0.651207 12App 0.665966 13App 0.681687 41Ap 0.682222 42Ap 0.687039 43Ap 0.693699 44Ap 0.710417 14App 0.727418 45Ap 0.730719 15App 0.738880 46Ap 0.742231 47Ap 0.765191 48Ap 0.824632 49Ap 0.843160 16App 0.851894 50Ap 0.865857 51Ap 0.891967 52Ap 0.901622 17App 0.947796 18App 0.978778 53Ap 0.979741 54Ap 0.989280 55Ap 1.031121 56Ap 1.067782 19App 1.089881 57Ap 1.096302 58Ap 1.198981 59Ap 1.255489 60Ap 1.321281 61Ap 1.345392 20App 1.367462 21App 1.415643 22App 1.441022 62Ap 1.449488 23App 1.519226 24App 1.550593 63Ap 1.558135 64Ap 1.575208 65Ap 1.665991 25App 1.747398 26App 1.817348 66Ap 1.878666 67Ap 1.931447 27App 1.984135 68Ap 2.026529 28App 2.026910 69Ap 2.069952 29App 2.077325 70Ap 2.095175 71Ap 2.120750 72Ap 2.146228 73Ap 2.151468 30App 2.209388 74Ap 2.238777 75Ap 2.290425 76Ap 2.315393 77Ap 2.423061 78Ap 2.487888 79Ap 2.559769 80Ap 2.564699 31App 2.567284 81Ap 2.639559 82Ap 2.724520 32App 2.740718 83Ap 2.778331 33App 2.793284 34App 2.819886 35App 2.925400 84Ap 2.943404 36App 3.067429 37App 3.118820 85Ap 3.211221 38App 3.253264 86Ap 3.283968 87Ap 3.323235 88Ap 3.326219 89Ap 3.404344 90Ap 3.482396 91Ap 3.527990 92Ap 3.593640 93Ap 3.961709 94Ap 4.017623 39App 19.278730 95Ap 19.331779 96Ap 19.429615 97Ap 56.611044 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.25092896810361 => Energetics <= Nuclear Repulsion Energy = 324.6596320020847770 One-Electron Energy = -1493.5835592231931059 Two-Electron Energy = 628.6729982530048346 Total Energy = -540.2509289681036080 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.006766915132 -0.400143207747 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13254 B = 0.00798 C = 0.00754 [cm^-1] Rotational constants: A = 3973.59236 B = 239.26520 C = 226.00997 [MHz] Nuclear repulsion = 324.659632002084777 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1450569356E-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: -540.38982306247874 -5.40390e+02 1.34469e-02 @DF-RHF iter 1: -540.53956989211713 -1.49747e-01 4.44162e-04 @DF-RHF iter 2: -540.54109973439074 -1.52984e-03 8.83724e-05 DIIS @DF-RHF iter 3: -540.54123089332961 -1.31159e-04 3.70617e-05 DIIS @DF-RHF iter 4: -540.54125034646881 -1.94531e-05 1.04015e-05 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.54125374972716 -3.40326e-06 7.01202e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.54125374972909 -1.93268e-12 1.24392e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.661963 2Ap -15.643000 3Ap -15.622890 4Ap -11.450886 5Ap -11.305131 6Ap -7.607024 7Ap -5.455564 8Ap -5.455247 1App -5.454956 9Ap -2.149781 10Ap -2.149591 2App -2.149229 3App -2.148882 11Ap -2.148853 12Ap -1.392334 13Ap -1.253707 14Ap -1.248769 15Ap -1.002039 16Ap -0.903318 17Ap -0.836969 18Ap -0.799116 19Ap -0.762352 20Ap -0.723508 21Ap -0.712322 4App -0.684237 22Ap -0.650230 5App -0.611902 23Ap -0.588196 6App -0.491127 7App -0.439965 24Ap -0.280469 25Ap -0.271600 8App -0.268340 Virtual: 26Ap 0.025666 27Ap 0.054267 28Ap 0.073642 9App 0.084924 29Ap 0.087407 30Ap 0.091684 31Ap 0.099228 10App 0.118829 32Ap 0.122378 11App 0.123981 33Ap 0.137042 34Ap 0.164969 12App 0.171428 35Ap 0.172216 36Ap 0.183817 13App 0.189017 37Ap 0.192851 14App 0.203284 38Ap 0.215982 15App 0.220469 39Ap 0.230843 16App 0.241143 40Ap 0.243206 41Ap 0.255864 42Ap 0.259859 43Ap 0.268035 17App 0.272542 44Ap 0.276779 45Ap 0.286040 46Ap 0.297138 18App 0.298989 47Ap 0.310128 19App 0.316139 48Ap 0.317668 49Ap 0.332653 50Ap 0.337588 20App 0.339516 51Ap 0.354489 21App 0.359091 52Ap 0.365957 53Ap 0.370222 22App 0.376415 54Ap 0.383399 55Ap 0.392631 23App 0.400130 56Ap 0.409559 57Ap 0.417956 58Ap 0.419293 24App 0.440171 25App 0.445889 26App 0.448725 59Ap 0.448837 60Ap 0.452438 61Ap 0.459698 27App 0.467610 62Ap 0.474917 63Ap 0.494237 64Ap 0.502154 65Ap 0.509239 66Ap 0.516703 67Ap 0.526921 28App 0.531035 29App 0.541380 68Ap 0.543261 69Ap 0.551015 30App 0.563507 70Ap 0.569164 71Ap 0.575299 72Ap 0.579463 31App 0.587489 73Ap 0.597184 74Ap 0.607849 75Ap 0.611710 32App 0.616530 76Ap 0.620336 33App 0.646396 77Ap 0.673965 34App 0.678096 78Ap 0.687790 79Ap 0.698509 35App 0.700488 80Ap 0.705668 36App 0.718927 81Ap 0.739775 37App 0.750485 82Ap 0.754592 83Ap 0.774705 38App 0.795635 84Ap 0.822858 85Ap 0.828285 86Ap 0.856852 87Ap 0.866628 39App 0.872685 88Ap 0.896055 89Ap 0.900959 40App 0.910398 90Ap 0.913086 41App 0.927836 91Ap 0.938139 92Ap 0.948399 93Ap 0.978570 94Ap 0.985170 95Ap 1.028022 96Ap 1.030141 42App 1.056430 97Ap 1.086264 43App 1.090962 98Ap 1.108314 99Ap 1.121829 100Ap 1.124083 44App 1.135005 101Ap 1.147796 102Ap 1.167927 45App 1.183896 103Ap 1.185927 46App 1.194147 104Ap 1.210302 47App 1.218304 105Ap 1.219791 106Ap 1.241643 48App 1.250629 107Ap 1.251025 49App 1.251163 108Ap 1.251742 50App 1.267007 51App 1.291726 109Ap 1.294403 110Ap 1.312990 52App 1.320333 111Ap 1.324955 112Ap 1.335015 53App 1.358755 113Ap 1.359320 54App 1.397954 114Ap 1.429627 115Ap 1.438552 55App 1.467536 116Ap 1.479115 117Ap 1.494129 118Ap 1.511769 56App 1.520249 119Ap 1.528725 57App 1.571377 120Ap 1.572173 121Ap 1.598082 122Ap 1.609856 123Ap 1.649794 58App 1.651762 124Ap 1.672512 125Ap 1.682158 59App 1.693994 126Ap 1.712922 127Ap 1.748316 128Ap 1.755224 60App 1.773874 129Ap 1.781105 130Ap 1.820842 61App 1.825819 62App 1.862561 131Ap 1.867078 63App 1.897306 132Ap 1.925899 64App 1.939217 133Ap 1.960810 65App 2.001845 134Ap 2.009828 66App 2.034381 135Ap 2.046177 136Ap 2.075506 137Ap 2.087021 67App 2.126365 138Ap 2.134765 139Ap 2.141086 140Ap 2.152763 141Ap 2.171549 142Ap 2.235642 143Ap 2.293099 68App 2.334518 144Ap 2.414356 145Ap 2.475055 146Ap 2.530563 147Ap 2.552181 148Ap 2.616855 69App 2.685672 149Ap 2.716036 70App 2.751726 150Ap 2.811603 71App 2.844804 151Ap 2.889566 152Ap 2.938230 153Ap 2.978527 72App 3.019269 154Ap 3.023792 155Ap 3.083746 156Ap 3.102976 73App 3.125392 74App 3.141090 157Ap 3.165908 158Ap 3.184033 159Ap 3.198707 75App 3.209083 160Ap 3.224136 76App 3.282566 77App 3.293437 161Ap 3.324363 78App 3.333719 162Ap 3.359953 163Ap 3.398139 79App 3.419427 164Ap 3.420069 165Ap 3.428768 80App 3.438529 81App 3.446806 166Ap 3.466211 82App 3.469114 167Ap 3.486409 83App 3.492839 168Ap 3.503783 169Ap 3.558497 170Ap 3.579564 84App 3.608515 85App 3.612048 171Ap 3.613000 86App 3.620394 172Ap 3.629760 87App 3.639837 173Ap 3.642542 88App 3.659790 174Ap 3.672869 175Ap 3.700545 176Ap 3.718840 89App 3.736778 177Ap 3.747394 178Ap 3.763651 90App 3.769518 91App 3.803534 179Ap 3.818483 180Ap 3.841454 181Ap 3.881050 92App 3.910990 182Ap 3.929792 93App 3.967026 183Ap 4.011184 184Ap 4.029945 94App 4.034187 185Ap 4.075862 95App 4.084419 186Ap 4.101582 96App 4.156427 187Ap 4.171939 97App 4.183022 188Ap 4.232886 189Ap 4.252685 98App 4.281598 190Ap 4.287630 99App 4.314024 100App 4.336415 191Ap 4.355247 101App 4.370710 192Ap 4.376110 102App 4.380203 193Ap 4.407878 194Ap 4.418205 103App 4.427094 195Ap 4.454807 104App 4.486038 196Ap 4.495700 105App 4.539691 197Ap 4.566832 198Ap 4.581192 106App 4.599305 199Ap 4.628324 200Ap 4.649884 201Ap 4.685273 202Ap 4.722859 203Ap 4.734210 204Ap 4.760881 205Ap 4.795987 107App 4.810081 206Ap 4.880912 207Ap 4.959343 208Ap 5.029674 209Ap 5.059852 210Ap 5.076821 211Ap 5.093875 108App 5.109373 109App 5.112184 110App 5.156845 212Ap 5.164839 213Ap 5.184260 214Ap 5.209820 111App 5.209867 112App 5.217546 113App 5.288635 215Ap 5.301143 114App 5.344506 216Ap 5.384747 115App 5.418094 217Ap 5.418698 218Ap 5.494468 219Ap 5.527775 116App 5.535052 117App 5.548397 220Ap 5.603863 221Ap 5.648100 118App 5.661928 222Ap 5.700926 119App 5.708634 223Ap 5.712220 120App 5.760814 224Ap 5.776097 225Ap 5.823592 121App 5.880596 226Ap 5.931285 122App 5.932111 227Ap 5.968208 123App 5.987324 124App 6.010168 228Ap 6.033285 229Ap 6.085969 230Ap 6.154950 125App 6.160037 231Ap 6.191822 126App 6.231179 232Ap 6.254785 233Ap 6.298940 234Ap 6.309269 235Ap 6.467843 236Ap 6.599715 237Ap 6.752510 238Ap 6.881915 239Ap 6.973159 240Ap 7.125642 241Ap 7.207991 242Ap 7.302921 243Ap 7.322124 244Ap 7.479224 245Ap 24.575608 246Ap 24.878531 247Ap 34.159035 248Ap 34.257404 249Ap 34.702024 127App 35.364507 250Ap 35.410837 251Ap 35.632014 252Ap 43.929879 253Ap 118.893305 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.54125374972909 => Energetics <= Nuclear Repulsion Energy = 324.6596320020847770 One-Electron Energy = -1493.7547760889428901 Two-Electron Energy = 628.5538903371289052 Total Energy = -540.5412537497290941 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: 189.2923 Y: -18.9040 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -195.1414 Y: 20.0059 Z: 0.0000 Dipole Moment: [e a0] X: -5.8491 Y: 1.1019 Z: 0.0000 Total: 5.9520 Dipole Moment: [D] X: -14.8669 Y: 2.8007 Z: 0.0000 Total: 15.1284 *** tstop() called on g1 at Wed Mar 13 12:44:31 2019 Module time: user time = 104.27 seconds = 1.74 minutes system time = 1.07 seconds = 0.02 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 1326.53 seconds = 22.11 minutes system time = 10.93 seconds = 0.18 minutes total time = 456 seconds = 7.60 minutes *** tstart() called on g1 *** at Wed Mar 13 12:44:31 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5412537497290941 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4593600598793655 [Eh] Opposite-Spin Energy = -1.1979169941282826 [Eh] Correlation Energy = -1.6572770540076480 [Eh] Total Energy = -542.1985308037367304 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1531200199597885 [Eh] SCS Opposite-Spin Energy = -1.4375003929539389 [Eh] SCS Correlation Energy = -1.5906204129137274 [Eh] SCS Total Energy = -542.1318741626428164 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:44:36 2019 Module time: user time = 13.45 seconds = 0.22 minutes system time = 0.42 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1339.98 seconds = 22.33 minutes system time = 11.35 seconds = 0.19 minutes total time = 461 seconds = 7.68 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.19853080373673) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.050020720844 0.000000000000 0.000000000000 2 -542.198530803737 -93.191487860885 -93.191487860885 => 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 -93.191488 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 12:44:36 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: cs Full point group: Cs 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 4.106538954920 -0.393394868954 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13246 B = 0.00761 C = 0.00721 [cm^-1] Rotational constants: A = 3971.18906 B = 228.24627 C = 216.14585 [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' 97 97 0 0 0 0 A" 39 39 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 2.7766102961E-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: -30.96670923865575 -3.09667e+01 2.57781e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -171.66243460211035 -1.40696e+02 2.77784e-01 @DF-RHF iter 2: -290.07686450970510 -1.18414e+02 1.53143e-01 DIIS @DF-RHF iter 3: -295.25926259154687 -5.18240e+00 3.15718e-02 DIIS @DF-RHF iter 4: -296.68183139997524 -1.42257e+00 7.62134e-03 DIIS @DF-RHF iter 5: -296.72462815420374 -4.27968e-02 1.37083e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72708594293272 -2.45779e-03 1.90079e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72708789152114 -1.94859e-06 2.99769e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72708789152671 -5.57066e-12 1.82568e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.438568 2Ap -5.287083 3Ap -5.286928 1App -5.286794 4Ap -1.980629 5Ap -1.980610 2App -1.980480 3App -1.980313 6Ap -1.980289 7Ap -0.585005 4App -0.106514 8Ap -0.106138 9Ap -0.105476 Virtual: 10Ap 0.193987 11Ap 0.239738 12Ap 0.284929 13Ap 0.337207 5App 0.338833 14Ap 0.358878 15Ap 0.414281 16Ap 0.435305 17Ap 0.475403 6App 0.505436 18Ap 0.523984 19Ap 0.584435 20Ap 0.632439 7App 0.641985 21Ap 0.651721 22Ap 0.698118 8App 0.717802 23Ap 0.727240 24Ap 0.777194 25Ap 0.801972 9App 0.809443 10App 0.825067 26Ap 0.833761 27Ap 0.851768 28Ap 0.884262 11App 0.885971 12App 0.888704 29Ap 0.892121 30Ap 0.909359 31Ap 0.930816 13App 0.986667 32Ap 1.036680 33Ap 1.060910 34Ap 1.120326 35Ap 1.191048 36Ap 1.224848 37Ap 1.268564 38Ap 1.363718 39Ap 1.418041 14App 1.634559 40Ap 1.698818 41Ap 1.771621 42Ap 1.800739 43Ap 1.845405 44Ap 1.879573 45Ap 1.927713 46Ap 1.995601 15App 2.062165 47Ap 2.078853 16App 2.127867 17App 2.167617 48Ap 2.171884 49Ap 2.234892 18App 2.265443 50Ap 2.288355 19App 2.299113 51Ap 2.337983 20App 2.375976 21App 2.385897 52Ap 2.393086 53Ap 2.433582 54Ap 2.460702 22App 2.503949 55Ap 2.506046 56Ap 2.563416 23App 2.575148 57Ap 2.707729 58Ap 2.749569 59Ap 2.770652 24App 2.798929 60Ap 2.821916 25App 2.960165 61Ap 2.965343 26App 2.971050 62Ap 3.045367 63Ap 3.090535 64Ap 3.162360 27App 3.244740 65Ap 3.250346 66Ap 3.271909 67Ap 3.329780 68Ap 3.386288 69Ap 3.498294 70Ap 3.548503 28App 3.571896 71Ap 3.619903 72Ap 3.736261 73Ap 4.008248 29App 4.013901 30App 4.042701 31App 4.117423 32App 4.161331 33App 4.172133 34App 4.216223 35App 4.354953 74Ap 4.358132 75Ap 4.404334 36App 4.458847 76Ap 4.471346 37App 4.496589 77Ap 4.555781 78Ap 4.730369 79Ap 4.865470 80Ap 4.989941 81Ap 5.093571 82Ap 5.149698 38App 5.286991 83Ap 5.323725 84Ap 5.516021 85Ap 5.961362 86Ap 6.271358 87Ap 6.312915 88Ap 6.396873 89Ap 6.455094 39App 19.429130 90Ap 19.473274 91Ap 19.556924 92Ap 19.582612 93Ap 19.792821 94Ap 26.816482 95Ap 26.928041 96Ap 27.013534 97Ap 56.755157 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72708789152671 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2445200232833713 Two-Electron Energy = 228.5174321317566353 Total Energy = -296.7270878915267076 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.106538954920 -0.393394868954 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13246 B = 0.00761 C = 0.00721 [cm^-1] Rotational constants: A = 3971.18906 B = 228.24627 C = 216.14585 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1498821773E-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: -296.73157685423001 -2.96732e+02 1.14018e-03 @DF-RHF iter 1: -296.74243673850071 -1.08599e-02 1.55312e-04 @DF-RHF iter 2: -296.74343239503236 -9.95657e-04 4.91234e-05 DIIS @DF-RHF iter 3: -296.74356875925258 -1.36364e-04 1.41097e-05 DIIS @DF-RHF iter 4: -296.74357344235978 -4.68311e-06 4.51963e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357420808371 -7.65724e-07 3.52582e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357420808406 -3.41061e-13 3.22243e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464594 2Ap -5.312779 1App -5.312778 3Ap -5.312776 2App -2.006678 4Ap -2.006678 5Ap -2.006678 6Ap -2.006671 3App -2.006670 7Ap -0.607666 4App -0.126067 8Ap -0.126039 9Ap -0.126023 Virtual: 10Ap 0.133508 11Ap 0.162250 12Ap 0.176123 5App 0.182039 13Ap 0.185739 14Ap 0.191356 15Ap 0.221580 6App 0.227661 16Ap 0.243717 17Ap 0.256823 18Ap 0.264214 7App 0.271161 19Ap 0.295336 20Ap 0.310705 8App 0.313315 21Ap 0.323117 22Ap 0.328967 9App 0.333842 23Ap 0.336510 10App 0.345785 24Ap 0.358347 11App 0.376460 25Ap 0.378404 26Ap 0.381818 12App 0.384691 27Ap 0.390170 28Ap 0.397427 29Ap 0.405491 30Ap 0.425751 13App 0.431066 31Ap 0.435838 14App 0.438658 32Ap 0.441958 33Ap 0.457960 15App 0.465194 34Ap 0.473685 35Ap 0.487375 16App 0.493841 36Ap 0.502022 37Ap 0.512013 17App 0.515977 38Ap 0.527557 18App 0.545393 39Ap 0.553619 40Ap 0.556732 19App 0.561929 41Ap 0.572751 42Ap 0.577441 20App 0.585173 21App 0.586857 43Ap 0.599181 44Ap 0.611503 45Ap 0.621256 22App 0.629413 46Ap 0.635746 47Ap 0.638498 48Ap 0.652676 49Ap 0.664354 50Ap 0.674058 23App 0.687147 51Ap 0.688254 24App 0.705838 52Ap 0.706926 25App 0.718297 53Ap 0.725340 54Ap 0.738326 26App 0.739358 55Ap 0.747509 27App 0.756651 28App 0.760886 56Ap 0.774284 29App 0.787227 57Ap 0.795721 58Ap 0.801284 30App 0.821157 59Ap 0.822229 60Ap 0.826424 61Ap 0.843729 31App 0.844844 62Ap 0.857097 63Ap 0.874808 64Ap 0.879637 65Ap 0.888933 66Ap 0.900378 32App 0.922500 67Ap 0.928527 33App 0.930304 68Ap 0.969864 69Ap 0.977142 70Ap 1.011577 34App 1.017588 71Ap 1.040169 35App 1.040537 72Ap 1.060956 73Ap 1.075392 74Ap 1.101089 75Ap 1.137600 76Ap 1.144900 36App 1.163566 77Ap 1.191539 78Ap 1.234325 79Ap 1.292163 80Ap 1.321884 81Ap 1.343087 37App 1.348868 82Ap 1.382996 38App 1.388565 83Ap 1.394530 39App 1.399247 84Ap 1.402777 85Ap 1.412719 40App 1.418552 41App 1.427843 86Ap 1.432603 42App 1.438886 87Ap 1.466536 88Ap 1.492308 43App 1.500511 89Ap 1.500703 44App 1.512456 90Ap 1.519582 45App 1.527715 91Ap 1.536073 92Ap 1.546532 93Ap 1.558656 46App 1.560802 94Ap 1.579569 95Ap 1.605070 47App 1.621919 96Ap 1.624497 97Ap 1.644291 48App 1.656259 98Ap 1.676317 49App 1.686282 99Ap 1.690646 100Ap 1.696716 50App 1.715097 101Ap 1.717109 51App 1.721238 102Ap 1.737060 103Ap 1.745513 52App 1.764788 104Ap 1.776915 105Ap 1.779668 106Ap 1.802704 53App 1.833467 107Ap 1.839245 54App 1.843219 108Ap 1.860456 109Ap 1.875189 110Ap 1.904488 55App 1.922764 111Ap 1.932445 112Ap 1.945821 113Ap 1.959884 114Ap 1.972466 56App 1.973660 57App 2.035453 115Ap 2.041103 58App 2.052538 116Ap 2.055476 117Ap 2.076955 59App 2.103697 118Ap 2.134344 119Ap 2.147534 120Ap 2.181593 60App 2.191079 121Ap 2.212466 122Ap 2.248096 123Ap 2.266903 61App 2.269434 62App 2.293143 124Ap 2.364738 125Ap 2.436192 63App 2.494249 126Ap 2.496304 64App 2.511069 127Ap 2.528973 128Ap 2.534943 129Ap 2.590460 130Ap 2.620762 131Ap 2.684721 65App 2.717982 132Ap 2.737712 66App 2.808881 133Ap 2.826091 134Ap 2.935712 135Ap 3.014003 136Ap 3.033877 137Ap 3.181263 138Ap 3.211855 139Ap 3.245240 140Ap 3.376889 141Ap 3.382603 142Ap 3.581367 143Ap 3.635604 67App 3.748906 68App 3.752182 144Ap 3.752764 69App 3.755533 145Ap 3.769191 70App 3.787291 146Ap 3.814154 147Ap 3.817276 71App 3.825593 72App 3.866194 73App 3.931678 148Ap 3.952104 74App 3.952949 75App 3.977924 76App 3.991835 149Ap 4.019614 150Ap 4.049776 151Ap 4.057091 77App 4.065127 152Ap 4.141062 78App 4.143150 79App 4.149617 153Ap 4.173574 154Ap 4.196642 155Ap 4.260984 156Ap 4.271165 80App 4.299871 157Ap 4.331965 81App 4.355009 158Ap 4.365871 159Ap 4.389197 160Ap 4.430750 82App 4.451478 161Ap 4.485982 83App 4.489012 84App 4.513796 162Ap 4.536404 163Ap 4.568664 85App 4.604611 164Ap 4.629730 165Ap 4.684242 86App 4.706160 166Ap 4.714716 167Ap 4.715212 87App 4.716216 88App 4.739735 89App 4.755169 168Ap 4.770579 169Ap 4.790636 90App 4.797238 91App 4.820193 170Ap 4.835615 171Ap 4.840957 172Ap 4.867139 92App 4.887387 173Ap 4.893923 93App 4.901371 174Ap 4.912409 94App 4.934095 95App 4.954194 175Ap 4.956183 96App 4.974941 176Ap 4.987493 97App 4.988712 177Ap 5.008283 98App 5.015186 178Ap 5.024703 99App 5.028407 179Ap 5.068689 180Ap 5.078761 181Ap 5.124709 100App 5.137395 182Ap 5.149190 101App 5.152345 183Ap 5.163367 184Ap 5.221103 185Ap 5.234157 102App 5.244297 186Ap 5.278810 187Ap 5.303513 188Ap 5.324615 103App 5.372004 189Ap 5.388233 190Ap 5.433638 191Ap 5.458440 192Ap 5.534898 193Ap 5.556920 104App 5.562384 194Ap 5.564301 195Ap 5.611857 196Ap 5.616473 197Ap 5.677953 198Ap 5.754695 199Ap 5.862293 200Ap 5.910978 201Ap 5.933070 202Ap 5.990850 203Ap 6.035817 105App 6.048270 204Ap 6.127563 106App 6.159733 205Ap 6.276761 107App 6.294669 206Ap 6.301098 108App 6.384194 109App 6.431880 207Ap 6.440233 110App 6.520427 208Ap 6.533916 111App 6.537498 112App 6.591643 209Ap 6.615879 113App 6.668167 210Ap 6.695921 114App 6.828303 211Ap 6.832957 115App 6.857464 212Ap 6.872226 213Ap 7.013112 214Ap 7.052158 116App 7.137267 215Ap 7.208527 216Ap 7.216453 117App 7.263662 118App 7.359410 217Ap 7.366032 119App 7.422314 120App 7.458360 121App 7.479086 122App 7.490141 218Ap 7.534734 123App 7.587550 124App 7.627806 219Ap 7.672747 220Ap 7.732110 125App 7.834355 221Ap 7.899371 126App 7.964886 222Ap 8.024845 223Ap 8.045184 224Ap 8.130746 225Ap 8.169950 226Ap 8.247146 227Ap 8.413238 228Ap 8.466796 229Ap 8.746386 230Ap 8.776909 231Ap 8.905838 232Ap 8.919546 233Ap 9.053329 234Ap 9.483943 235Ap 9.532386 236Ap 9.578171 237Ap 9.678611 238Ap 9.876139 239Ap 9.942048 240Ap 11.556783 241Ap 11.739870 242Ap 15.005246 243Ap 15.077305 244Ap 15.431128 127App 35.504687 245Ap 35.545770 246Ap 35.751447 247Ap 44.048012 248Ap 67.457644 249Ap 67.640600 250Ap 94.755470 251Ap 94.873539 252Ap 95.334243 253Ap 119.029194 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74357420808406 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6429586738694297 Two-Electron Energy = 227.8993844657853742 Total Energy = -296.7435742080840555 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: 194.0058 Y: -18.5852 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -201.7672 Y: 19.3285 Z: 0.0000 Dipole Moment: [e a0] X: -7.7613 Y: 0.7433 Z: 0.0000 Total: 7.7969 Dipole Moment: [D] X: -19.7274 Y: 1.8893 Z: 0.0000 Total: 19.8176 *** tstop() called on g1 at Wed Mar 13 12:45:03 2019 Module time: user time = 83.72 seconds = 1.40 minutes system time = 0.28 seconds = 0.00 minutes total time = 27 seconds = 0.45 minutes Total time: user time = 1424.11 seconds = 23.74 minutes system time = 11.64 seconds = 0.19 minutes total time = 488 seconds = 8.13 minutes *** tstart() called on g1 *** at Wed Mar 13 12:45:03 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435742080840555 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2126211305263468 [Eh] Opposite-Spin Energy = -0.3831937380168397 [Eh] Correlation Energy = -0.5958148685431865 [Eh] Total Energy = -297.3393890766272420 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0708737101754489 [Eh] SCS Opposite-Spin Energy = -0.4598324856202076 [Eh] SCS Correlation Energy = -0.5307061957956566 [Eh] SCS Total Energy = -297.2742804038796862 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:45:07 2019 Module time: user time = 9.58 seconds = 0.16 minutes system time = 0.25 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1433.69 seconds = 23.89 minutes system time = 11.89 seconds = 0.20 minutes total time = 492 seconds = 8.20 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33938907662724) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:45:07 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: cs Full point group: Cs 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) 4.106538954920 -0.393394868954 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13246 B = 0.00761 C = 0.00721 [cm^-1] Rotational constants: A = 3971.18906 B = 228.24627 C = 216.14585 [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' 97 97 0 0 0 0 A" 39 39 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 2.7766102961E-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: -241.08992364089005 -2.41090e+02 8.27845e-02 @DF-RHF iter 1: -243.22980667229453 -2.13988e+00 1.04193e-02 @DF-RHF iter 2: -243.36127736755014 -1.31471e-01 4.30568e-03 DIIS @DF-RHF iter 3: -243.38519702488225 -2.39197e-02 1.01887e-03 DIIS @DF-RHF iter 4: -243.38746641716665 -2.26939e-03 2.52276e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38764304334833 -1.76626e-04 8.44573e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38764304519259 -1.84426e-09 4.50787e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793874 2Ap -15.792339 3Ap -15.792014 4Ap -11.601130 5Ap -11.447543 6Ap -1.525469 7Ap -1.389850 8Ap -1.375740 9Ap -1.136079 10Ap -1.037896 11Ap -0.979986 12Ap -0.940662 13Ap -0.865194 14Ap -0.861609 1App -0.827952 15Ap -0.801280 2App -0.746805 16Ap -0.727897 3App -0.623860 4App -0.594400 Virtual: 17Ap -0.028825 5App 0.006471 18Ap 0.008591 19Ap 0.023004 20Ap 0.045766 21Ap 0.075008 22Ap 0.098796 23Ap 0.111321 6App 0.116272 24Ap 0.122770 7App 0.130945 25Ap 0.171181 26Ap 0.181970 27Ap 0.223870 28Ap 0.296211 29Ap 0.319262 30Ap 0.337107 31Ap 0.374819 8App 0.470692 32Ap 0.494928 33Ap 0.521375 9App 0.533866 34Ap 0.544295 35Ap 0.568822 36Ap 0.576076 37Ap 0.697092 38Ap 0.713908 10App 0.723508 39Ap 0.725323 40Ap 0.742204 41Ap 0.774054 11App 0.817477 42Ap 0.827336 12App 0.838455 43Ap 0.852663 44Ap 0.888336 45Ap 0.890583 13App 0.907989 46Ap 0.938550 47Ap 0.943117 14App 0.943887 48Ap 0.952231 15App 0.953382 49Ap 0.982403 16App 1.051191 50Ap 1.067983 51Ap 1.090226 52Ap 1.102017 53Ap 1.137037 54Ap 1.195535 17App 1.225117 55Ap 1.266051 18App 1.288854 19App 1.300244 56Ap 1.304114 20App 1.378221 21App 1.400226 57Ap 1.414113 58Ap 1.439736 59Ap 1.523383 22App 1.618346 23App 1.667431 60Ap 1.746845 61Ap 1.793445 24App 1.849746 62Ap 1.888558 25App 1.891392 63Ap 1.937564 26App 1.939977 64Ap 1.952707 65Ap 1.977600 66Ap 2.003008 67Ap 2.013581 27App 2.066420 68Ap 2.101076 69Ap 2.131465 70Ap 2.169486 71Ap 2.275382 72Ap 2.335412 73Ap 2.418344 28App 2.424235 74Ap 2.434235 75Ap 2.502191 76Ap 2.579733 29App 2.595988 77Ap 2.638567 30App 2.653231 31App 2.686300 32App 2.778971 78Ap 2.806407 33App 2.927608 34App 2.973381 79Ap 3.071036 35App 3.115646 80Ap 3.139018 81Ap 3.178465 82Ap 3.182630 83Ap 3.262335 84Ap 3.343175 85Ap 3.391040 86Ap 3.440988 87Ap 3.811121 88Ap 3.877245 36App 7.693108 89Ap 7.713163 90Ap 7.751301 91Ap 9.188946 37App 10.122527 38App 10.122954 92Ap 10.123594 93Ap 10.141933 94Ap 10.289445 39App 53.912751 95Ap 53.999770 96Ap 54.183721 97Ap 128.477445 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38764304519259 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9381929260329116 Two-Electron Energy = 266.1075179965129678 Total Energy = -243.3876430451925899 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 4.106538954920 -0.393394868954 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13246 B = 0.00761 C = 0.00721 [cm^-1] Rotational constants: A = 3971.18906 B = 228.24627 C = 216.14585 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1498821773E-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: -243.52182351909119 -2.43522e+02 1.33857e-02 @DF-RHF iter 1: -243.66291302054225 -1.41090e-01 4.22830e-04 @DF-RHF iter 2: -243.66384094702005 -9.27926e-04 7.47654e-05 DIIS @DF-RHF iter 3: -243.66390376286083 -6.28158e-05 2.75988e-05 DIIS @DF-RHF iter 4: -243.66391315562566 -9.39276e-06 7.03734e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66391415522344 -9.99598e-07 1.50968e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66391415522349 -5.68434e-14 1.18056e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789497 2Ap -15.789426 3Ap -15.787248 4Ap -11.595727 5Ap -11.440122 6Ap -1.535198 7Ap -1.400458 8Ap -1.387143 9Ap -1.142966 10Ap -1.041991 11Ap -0.976958 12Ap -0.938342 13Ap -0.861694 14Ap -0.858973 1App -0.826232 15Ap -0.797583 2App -0.745545 16Ap -0.727178 3App -0.622277 4App -0.592852 Virtual: 17Ap -0.084171 18Ap -0.058911 19Ap -0.057183 5App -0.049838 20Ap -0.033385 21Ap -0.030424 22Ap -0.011368 6App -0.010832 23Ap -0.008270 24Ap 0.016371 7App 0.020234 25Ap 0.040094 26Ap 0.045334 27Ap 0.051574 8App 0.051964 28Ap 0.060562 9App 0.061968 10App 0.064632 29Ap 0.075896 30Ap 0.091964 31Ap 0.098076 11App 0.100784 12App 0.113146 32Ap 0.118373 13App 0.127201 33Ap 0.127836 34Ap 0.135330 35Ap 0.136378 14App 0.151281 36Ap 0.152446 37Ap 0.158370 38Ap 0.167604 15App 0.180602 39Ap 0.183159 16App 0.188807 40Ap 0.198095 41Ap 0.202799 42Ap 0.214536 17App 0.222463 43Ap 0.225753 18App 0.234647 44Ap 0.235235 45Ap 0.244713 46Ap 0.257145 19App 0.257202 47Ap 0.263576 48Ap 0.278836 49Ap 0.283809 20App 0.289038 50Ap 0.302738 51Ap 0.314697 52Ap 0.320506 21App 0.326460 53Ap 0.330616 22App 0.331341 23App 0.339082 54Ap 0.342381 55Ap 0.361230 56Ap 0.366444 57Ap 0.384996 58Ap 0.394343 59Ap 0.405925 24App 0.412937 60Ap 0.417682 25App 0.420595 61Ap 0.424394 62Ap 0.436639 26App 0.445340 63Ap 0.452457 64Ap 0.459451 65Ap 0.479232 27App 0.483296 66Ap 0.493217 67Ap 0.508739 68Ap 0.524095 28App 0.533463 69Ap 0.543794 29App 0.552730 70Ap 0.562864 30App 0.564151 71Ap 0.568144 31App 0.576840 32App 0.585083 72Ap 0.588225 33App 0.617336 73Ap 0.622555 74Ap 0.638337 34App 0.645500 75Ap 0.648443 35App 0.666019 76Ap 0.675907 77Ap 0.685108 78Ap 0.706439 79Ap 0.728376 36App 0.742685 80Ap 0.745446 81Ap 0.760809 82Ap 0.769622 37App 0.783175 83Ap 0.784404 38App 0.788912 84Ap 0.790001 85Ap 0.817217 86Ap 0.827553 87Ap 0.857012 88Ap 0.868706 89Ap 0.895623 90Ap 0.902035 39App 0.927869 91Ap 0.961003 40App 0.961874 92Ap 0.983223 93Ap 0.994132 41App 1.002678 94Ap 1.005908 95Ap 1.027582 96Ap 1.042158 97Ap 1.057566 42App 1.058953 43App 1.067314 98Ap 1.086695 44App 1.090181 99Ap 1.129134 45App 1.133789 100Ap 1.155356 46App 1.178573 101Ap 1.179872 47App 1.205118 102Ap 1.211722 103Ap 1.247319 48App 1.254826 104Ap 1.296120 49App 1.302694 105Ap 1.306072 106Ap 1.323594 107Ap 1.347328 108Ap 1.374936 109Ap 1.378756 50App 1.381168 110Ap 1.429321 111Ap 1.458814 112Ap 1.474406 113Ap 1.502600 51App 1.505981 114Ap 1.541319 52App 1.555515 115Ap 1.570373 116Ap 1.606432 117Ap 1.619552 53App 1.641415 118Ap 1.648982 119Ap 1.671352 54App 1.677049 55App 1.723927 120Ap 1.739277 56App 1.825872 57App 1.838980 121Ap 1.840570 122Ap 1.849493 58App 1.851441 59App 1.856868 123Ap 1.874639 60App 1.885266 124Ap 1.899097 125Ap 1.915042 61App 1.934117 126Ap 1.941461 127Ap 1.955037 128Ap 1.972206 62App 1.985497 129Ap 2.002049 130Ap 2.028739 131Ap 2.030742 132Ap 2.055726 133Ap 2.106012 63App 2.165314 64App 2.175151 134Ap 2.201000 135Ap 2.209964 65App 2.246903 136Ap 2.271270 137Ap 2.282712 138Ap 2.354689 139Ap 2.389936 140Ap 2.407141 141Ap 2.430965 142Ap 2.502767 66App 2.551641 143Ap 2.572836 67App 2.617377 144Ap 2.681332 68App 2.693475 145Ap 2.763246 146Ap 2.806939 147Ap 2.844199 69App 2.886255 148Ap 2.887225 149Ap 2.940990 150Ap 2.963488 70App 2.992731 71App 3.004014 151Ap 3.032875 152Ap 3.051556 153Ap 3.055377 72App 3.067680 154Ap 3.078659 73App 3.148283 74App 3.160069 75App 3.186515 155Ap 3.194035 156Ap 3.223066 157Ap 3.272926 158Ap 3.283843 76App 3.284939 159Ap 3.294867 77App 3.299295 78App 3.306219 79App 3.333150 160Ap 3.353013 80App 3.353323 161Ap 3.356071 162Ap 3.373378 163Ap 3.421240 164Ap 3.451080 81App 3.487132 165Ap 3.493026 82App 3.522610 166Ap 3.559526 167Ap 3.580323 168Ap 3.592994 83App 3.596054 84App 3.630074 85App 3.661510 169Ap 3.668312 170Ap 3.679200 171Ap 3.698310 86App 3.741685 172Ap 3.765799 173Ap 3.817754 87App 3.824758 174Ap 3.878573 88App 3.903321 89App 3.934711 175Ap 3.939365 176Ap 3.948110 90App 4.019993 177Ap 4.034820 91App 4.044850 178Ap 4.070038 179Ap 4.099617 92App 4.128075 180Ap 4.147462 93App 4.180294 94App 4.206815 181Ap 4.210428 95App 4.220144 182Ap 4.237164 96App 4.239710 183Ap 4.256491 184Ap 4.275464 97App 4.288363 185Ap 4.310593 186Ap 4.348372 98App 4.351619 187Ap 4.365477 99App 4.390600 188Ap 4.432381 189Ap 4.446346 100App 4.460034 190Ap 4.482716 191Ap 4.513756 192Ap 4.538838 193Ap 4.581119 194Ap 4.590839 195Ap 4.613622 196Ap 4.640640 101App 4.672334 197Ap 4.732140 198Ap 4.823242 199Ap 4.883961 200Ap 4.925624 201Ap 4.943663 202Ap 4.952365 102App 4.968158 103App 4.981005 104App 5.021736 203Ap 5.028711 204Ap 5.056087 105App 5.058607 106App 5.075078 205Ap 5.134130 107App 5.147948 108App 5.202733 206Ap 5.245738 109App 5.273660 207Ap 5.284163 208Ap 5.346493 209Ap 5.389555 110App 5.393771 111App 5.408498 210Ap 5.461542 211Ap 5.504761 112App 5.515934 212Ap 5.560693 113App 5.574092 213Ap 5.575765 114App 5.613218 214Ap 5.638195 215Ap 5.679078 115App 5.744276 216Ap 5.791357 116App 5.795703 217Ap 5.824108 117App 5.853829 118App 5.867400 218Ap 5.899460 219Ap 5.942490 220Ap 6.000396 119App 6.012966 221Ap 6.047701 120App 6.085659 222Ap 6.110265 223Ap 6.151090 224Ap 6.173458 225Ap 6.322418 226Ap 6.444263 227Ap 6.606892 228Ap 6.741864 229Ap 6.829225 230Ap 6.984277 231Ap 7.067914 232Ap 7.157645 233Ap 7.168608 234Ap 7.329951 121App 10.006911 235Ap 10.047364 122App 10.056983 123App 10.059297 236Ap 10.060095 237Ap 10.075606 124App 10.081817 238Ap 10.111387 239Ap 10.136088 240Ap 10.393670 125App 12.538140 241Ap 12.561046 126App 12.578575 242Ap 12.645975 243Ap 12.658825 244Ap 17.185812 245Ap 24.430772 246Ap 24.742289 247Ap 34.024311 248Ap 34.102315 249Ap 34.552740 127App 83.996045 250Ap 84.044280 251Ap 84.279372 252Ap 88.436397 253Ap 289.133940 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66391415522349 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4990801979196249 Two-Electron Energy = 266.3921341583687763 Total Energy = -243.6639141552234946 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: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0100 Y: 0.5629 Z: 0.0000 Total: 0.5630 Dipole Moment: [D] X: 0.0254 Y: 1.4307 Z: 0.0000 Total: 1.4309 *** tstop() called on g1 at Wed Mar 13 12:45:36 2019 Module time: user time = 93.86 seconds = 1.56 minutes system time = 0.29 seconds = 0.00 minutes total time = 29 seconds = 0.48 minutes Total time: user time = 1527.56 seconds = 25.46 minutes system time = 12.18 seconds = 0.20 minutes total time = 521 seconds = 8.68 minutes *** tstart() called on g1 *** at Wed Mar 13 12:45:36 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6639141552234946 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393171864662508 [Eh] Opposite-Spin Energy = -0.8068795942865461 [Eh] Correlation Energy = -1.0461967807527968 [Eh] Total Energy = -244.7101109359763029 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797723954887503 [Eh] SCS Opposite-Spin Energy = -0.9682555131438553 [Eh] SCS Correlation Energy = -1.0480279086326054 [Eh] SCS Total Energy = -244.7119420638560996 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:45:41 2019 Module time: user time = 10.58 seconds = 0.18 minutes system time = 0.33 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1538.14 seconds = 25.64 minutes system time = 12.51 seconds = 0.21 minutes total time = 526 seconds = 8.77 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71011093597630) ==> 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 12:45:41 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: cs Full point group: Cs 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 4.106538954920 -0.393394868954 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13246 B = 0.00761 C = 0.00721 [cm^-1] Rotational constants: A = 3971.18906 B = 228.24627 C = 216.14585 [MHz] Nuclear repulsion = 321.602745376597511 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' 97 97 0 0 0 0 A" 39 39 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 2.7766102961E-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: -288.42498964628277 -2.88425e+02 2.63902e-01 @DF-RHF iter 1: -430.83740471951387 -1.42412e+02 2.52110e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -419.61363915603710 1.12238e+01 2.14810e-01 DIIS @DF-RHF iter 3: -507.99916089407043 -8.83855e+01 1.10423e-01 DIIS @DF-RHF iter 4: -449.36641790189907 5.86327e+01 1.15532e-01 DIIS Occupation by irrep: Ap App DOCC [ 26, 7 ] @DF-RHF iter 5: -524.35425468805556 -7.49878e+01 5.03236e-02 DIIS Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 6: -536.74534877749670 -1.23911e+01 3.02158e-02 DIIS @DF-RHF iter 7: -540.00660616944572 -3.26126e+00 1.24006e-02 DIIS @DF-RHF iter 8: -540.21381581750973 -2.07210e-01 3.98543e-03 DIIS @DF-RHF iter 9: -540.24394066515390 -3.01248e-02 1.69447e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.25155193178284 -7.61127e-03 3.58799e-05 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.25155743290634 -5.50112e-06 5.72429e-08 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.25155743292237 -1.60298e-11 3.09011e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.669587 2Ap -15.649447 3Ap -15.628756 4Ap -11.459263 5Ap -11.315524 6Ap -7.588216 7Ap -5.437743 8Ap -5.436398 1App -5.435719 9Ap -2.131604 10Ap -2.131217 2App -2.130503 3App -2.129219 11Ap -2.129157 12Ap -1.385114 13Ap -1.245199 14Ap -1.240204 15Ap -0.997828 16Ap -0.901628 17Ap -0.841336 18Ap -0.803928 19Ap -0.747028 20Ap -0.728176 21Ap -0.715636 4App -0.688755 22Ap -0.656537 5App -0.616359 23Ap -0.591617 6App -0.495766 7App -0.444133 24Ap -0.264018 25Ap -0.254668 8App -0.251950 Virtual: 26Ap 0.105752 27Ap 0.139694 9App 0.143731 28Ap 0.177073 29Ap 0.204059 30Ap 0.228518 10App 0.231514 31Ap 0.243524 32Ap 0.273768 33Ap 0.350272 34Ap 0.363351 35Ap 0.450497 36Ap 0.464384 37Ap 0.500877 38Ap 0.571616 11App 0.601442 39Ap 0.619346 40Ap 0.651288 12App 0.665074 41Ap 0.681126 13App 0.682144 42Ap 0.687094 43Ap 0.695871 44Ap 0.706895 45Ap 0.727760 14App 0.733035 15App 0.742166 46Ap 0.743821 47Ap 0.757781 48Ap 0.821838 49Ap 0.839804 16App 0.849097 50Ap 0.865578 51Ap 0.888909 52Ap 0.898568 17App 0.944901 53Ap 0.962533 18App 0.975869 54Ap 0.979356 55Ap 1.027063 56Ap 1.062284 19App 1.084028 57Ap 1.091048 58Ap 1.199556 59Ap 1.251668 60Ap 1.316348 61Ap 1.341556 20App 1.363380 21App 1.413067 22App 1.438099 62Ap 1.445687 23App 1.516148 24App 1.546432 63Ap 1.553725 64Ap 1.571744 65Ap 1.662957 25App 1.744828 26App 1.813856 66Ap 1.875644 67Ap 1.927752 27App 1.981337 68Ap 2.022604 28App 2.024031 69Ap 2.065478 29App 2.074447 70Ap 2.091770 71Ap 2.117365 72Ap 2.143055 73Ap 2.147670 30App 2.206198 74Ap 2.235635 75Ap 2.281954 76Ap 2.308668 77Ap 2.417187 78Ap 2.481303 79Ap 2.557027 80Ap 2.561206 31App 2.563983 81Ap 2.636660 82Ap 2.721665 32App 2.737350 83Ap 2.775154 33App 2.789991 34App 2.817017 35App 2.921786 84Ap 2.940300 36App 3.064243 37App 3.115254 85Ap 3.208062 38App 3.250144 86Ap 3.280122 87Ap 3.319263 88Ap 3.323096 89Ap 3.400598 90Ap 3.479240 91Ap 3.524386 92Ap 3.590374 93Ap 3.958263 94Ap 4.014415 39App 19.280601 95Ap 19.329619 96Ap 19.431896 97Ap 56.606056 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.25155743292237 => Energetics <= Nuclear Repulsion Energy = 321.6027453765975110 One-Electron Energy = -1487.4241375190549661 Two-Electron Energy = 625.5698347095350300 Total Energy = -540.2515574329223682 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.106538954920 -0.393394868954 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13246 B = 0.00761 C = 0.00721 [cm^-1] Rotational constants: A = 3971.18906 B = 228.24627 C = 216.14585 [MHz] Nuclear repulsion = 321.602745376597511 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1498821773E-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: -540.39045615094631 -5.40390e+02 1.35282e-02 @DF-RHF iter 1: -540.54027822350645 -1.49822e-01 4.44370e-04 @DF-RHF iter 2: -540.54182228515413 -1.54406e-03 8.81337e-05 DIIS @DF-RHF iter 3: -540.54195549778410 -1.33213e-04 3.66537e-05 DIIS @DF-RHF iter 4: -540.54197503959915 -1.95418e-05 1.03859e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -540.54197855756775 -3.51797e-06 7.67504e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.54197855756934 -1.59162e-12 9.69653e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.664832 2Ap -15.646063 3Ap -15.628382 4Ap -11.454487 5Ap -11.308090 6Ap -7.604582 7Ap -5.453136 8Ap -5.452770 1App -5.452497 9Ap -2.147293 10Ap -2.147123 2App -2.146784 3App -2.146369 11Ap -2.146343 12Ap -1.395668 13Ap -1.257002 14Ap -1.252028 15Ap -1.005265 16Ap -0.905919 17Ap -0.839509 18Ap -0.802141 19Ap -0.757993 20Ap -0.726434 21Ap -0.716065 4App -0.687556 22Ap -0.653821 5App -0.614768 23Ap -0.591118 6App -0.493878 7App -0.443887 24Ap -0.277393 25Ap -0.268232 8App -0.265359 Virtual: 26Ap 0.024123 27Ap 0.052875 28Ap 0.072484 9App 0.085530 29Ap 0.087677 30Ap 0.092670 31Ap 0.098633 10App 0.116383 32Ap 0.121166 11App 0.122304 33Ap 0.136306 34Ap 0.162966 12App 0.169303 35Ap 0.170496 36Ap 0.182369 13App 0.187836 37Ap 0.192398 14App 0.202554 38Ap 0.214287 15App 0.218857 39Ap 0.228421 16App 0.240117 40Ap 0.241732 41Ap 0.255508 42Ap 0.259092 43Ap 0.266017 17App 0.269795 44Ap 0.276205 45Ap 0.284892 46Ap 0.294846 18App 0.297828 47Ap 0.308249 19App 0.313373 48Ap 0.315708 49Ap 0.331020 50Ap 0.335577 20App 0.338178 51Ap 0.351911 21App 0.356205 52Ap 0.364291 53Ap 0.367745 22App 0.374345 54Ap 0.380421 55Ap 0.390832 23App 0.398558 56Ap 0.406859 57Ap 0.415983 58Ap 0.417364 24App 0.438460 25App 0.446487 59Ap 0.447338 26App 0.448895 60Ap 0.449612 61Ap 0.460702 27App 0.464193 62Ap 0.474120 63Ap 0.491076 64Ap 0.500739 65Ap 0.506750 66Ap 0.518134 67Ap 0.524433 28App 0.528484 29App 0.539431 68Ap 0.542123 69Ap 0.547724 30App 0.562103 70Ap 0.569677 71Ap 0.575945 72Ap 0.576942 31App 0.589432 73Ap 0.594498 74Ap 0.604335 75Ap 0.607513 32App 0.612907 76Ap 0.617994 33App 0.642968 77Ap 0.670645 34App 0.671216 78Ap 0.685656 79Ap 0.695125 35App 0.697056 80Ap 0.697111 36App 0.715646 81Ap 0.734081 37App 0.747270 82Ap 0.748465 83Ap 0.771333 38App 0.792458 84Ap 0.819133 85Ap 0.821589 86Ap 0.853947 87Ap 0.861664 39App 0.869657 88Ap 0.892598 89Ap 0.898407 40App 0.907283 90Ap 0.910461 41App 0.924264 91Ap 0.933382 92Ap 0.945404 93Ap 0.976486 94Ap 0.981704 95Ap 1.025290 96Ap 1.032341 42App 1.053925 97Ap 1.083708 43App 1.089057 98Ap 1.104143 99Ap 1.118195 100Ap 1.121561 44App 1.131495 101Ap 1.150547 102Ap 1.161818 103Ap 1.180572 45App 1.184594 46App 1.192366 104Ap 1.203089 105Ap 1.214199 47App 1.223582 106Ap 1.235082 48App 1.249828 107Ap 1.252206 49App 1.252257 108Ap 1.257220 50App 1.263724 109Ap 1.289026 51App 1.290602 110Ap 1.311446 52App 1.318494 111Ap 1.324226 112Ap 1.330940 53App 1.350099 113Ap 1.352509 54App 1.393495 114Ap 1.427243 115Ap 1.434314 55App 1.459193 116Ap 1.470923 117Ap 1.492669 118Ap 1.507445 56App 1.516790 119Ap 1.524734 120Ap 1.568553 57App 1.571698 121Ap 1.594215 122Ap 1.605979 123Ap 1.639863 58App 1.645796 124Ap 1.658366 125Ap 1.679675 59App 1.689563 126Ap 1.706851 127Ap 1.741548 128Ap 1.750958 60App 1.770537 129Ap 1.777616 130Ap 1.816560 61App 1.821208 62App 1.858803 131Ap 1.862394 63App 1.898494 132Ap 1.925161 64App 1.936579 133Ap 1.951976 65App 1.997302 134Ap 2.003176 66App 2.030606 135Ap 2.037448 136Ap 2.069600 137Ap 2.082860 67App 2.122684 138Ap 2.128269 139Ap 2.135286 140Ap 2.147898 141Ap 2.164656 142Ap 2.227709 143Ap 2.267794 68App 2.328729 144Ap 2.410399 145Ap 2.469230 146Ap 2.527513 147Ap 2.548151 148Ap 2.610114 69App 2.682437 149Ap 2.710847 70App 2.746924 150Ap 2.805096 71App 2.840198 151Ap 2.886456 152Ap 2.935555 153Ap 2.975202 72App 3.016134 154Ap 3.019930 155Ap 3.078578 156Ap 3.098319 73App 3.122492 74App 3.138017 157Ap 3.161315 158Ap 3.176949 159Ap 3.193533 75App 3.205706 160Ap 3.216283 76App 3.278596 77App 3.290425 161Ap 3.314923 78App 3.330210 162Ap 3.356460 163Ap 3.390071 164Ap 3.416437 79App 3.416719 165Ap 3.422453 80App 3.435223 81App 3.442990 166Ap 3.454353 82App 3.465261 167Ap 3.482623 83App 3.489917 168Ap 3.500415 169Ap 3.555517 170Ap 3.574728 84App 3.610027 85App 3.613707 171Ap 3.614248 86App 3.617995 172Ap 3.625804 87App 3.641075 173Ap 3.641374 88App 3.656443 174Ap 3.668244 175Ap 3.695450 176Ap 3.715693 89App 3.733125 177Ap 3.741266 178Ap 3.757695 90App 3.765032 91App 3.799575 179Ap 3.814061 180Ap 3.835906 181Ap 3.869805 92App 3.901162 182Ap 3.923680 93App 3.963906 183Ap 3.997599 184Ap 4.014605 94App 4.030911 185Ap 4.072399 95App 4.080507 186Ap 4.093278 96App 4.153531 187Ap 4.168762 97App 4.179394 188Ap 4.219510 189Ap 4.244300 98App 4.277310 190Ap 4.283368 99App 4.311244 100App 4.333536 191Ap 4.351666 101App 4.367649 192Ap 4.370447 102App 4.376213 193Ap 4.401624 194Ap 4.411876 103App 4.424262 195Ap 4.450966 104App 4.483199 196Ap 4.491731 105App 4.536442 197Ap 4.563394 198Ap 4.576989 106App 4.595501 199Ap 4.623956 200Ap 4.645532 201Ap 4.680149 202Ap 4.719424 203Ap 4.728409 204Ap 4.755849 205Ap 4.787970 107App 4.806749 206Ap 4.875766 207Ap 4.956231 208Ap 5.026064 209Ap 5.056165 210Ap 5.073675 211Ap 5.088114 108App 5.106501 109App 5.108927 110App 5.153533 212Ap 5.156031 213Ap 5.178454 111App 5.204570 214Ap 5.205636 112App 5.214361 113App 5.284901 215Ap 5.288986 114App 5.340898 216Ap 5.381649 217Ap 5.413880 115App 5.414141 218Ap 5.489053 219Ap 5.523994 116App 5.531742 117App 5.544369 220Ap 5.600464 221Ap 5.644771 118App 5.658460 222Ap 5.697607 119App 5.704890 223Ap 5.709048 120App 5.756894 224Ap 5.772776 225Ap 5.819858 121App 5.877620 226Ap 5.927337 122App 5.929056 227Ap 5.964724 123App 5.984129 124App 6.006938 228Ap 6.030238 229Ap 6.082877 230Ap 6.149943 125App 6.156650 231Ap 6.187410 126App 6.227660 232Ap 6.251332 233Ap 6.294855 234Ap 6.305611 235Ap 6.464187 236Ap 6.595912 237Ap 6.749273 238Ap 6.878550 239Ap 6.968680 240Ap 7.122334 241Ap 7.203739 242Ap 7.299321 243Ap 7.314661 244Ap 7.474825 245Ap 24.571497 246Ap 24.874567 247Ap 34.155406 248Ap 34.250513 249Ap 34.696028 127App 35.365072 250Ap 35.406018 251Ap 35.614181 252Ap 43.908272 253Ap 118.889451 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.54197855756934 => Energetics <= Nuclear Repulsion Energy = 321.6027453765975110 One-Electron Energy = -1487.5838711243973194 Two-Electron Energy = 625.4391471902304147 Total Energy = -540.5419785575693368 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: 194.0058 Y: -18.5852 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -200.0770 Y: 19.6851 Z: 0.0000 Dipole Moment: [e a0] X: -6.0711 Y: 1.0999 Z: 0.0000 Total: 6.1699 Dipole Moment: [D] X: -15.4312 Y: 2.7957 Z: 0.0000 Total: 15.6824 *** tstop() called on g1 at Wed Mar 13 12:46:15 2019 Module time: user time = 101.98 seconds = 1.70 minutes system time = 1.01 seconds = 0.02 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 1640.13 seconds = 27.34 minutes system time = 13.53 seconds = 0.23 minutes total time = 560 seconds = 9.33 minutes *** tstart() called on g1 *** at Wed Mar 13 12:46:15 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5419785575693368 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4583520329549288 [Eh] Opposite-Spin Energy = -1.1966323595208079 [Eh] Correlation Energy = -1.6549843924757366 [Eh] Total Energy = -542.1969629500450765 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1527840109849762 [Eh] SCS Opposite-Spin Energy = -1.4359588314249694 [Eh] SCS Correlation Energy = -1.5887428424099457 [Eh] SCS Total Energy = -542.1307213999792793 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:46:20 2019 Module time: user time = 13.57 seconds = 0.23 minutes system time = 0.45 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1653.70 seconds = 27.56 minutes system time = 13.98 seconds = 0.23 minutes total time = 565 seconds = 9.42 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.19696295004508) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.049500012604 0.000000000000 0.000000000000 2 -542.196962950045 -92.534394142485 -92.534394142485 => 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 -92.534394 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 12:46:20 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: cs Full point group: Cs 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 4.206310994709 -0.386646530160 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13239 B = 0.00727 C = 0.00690 [cm^-1] Rotational constants: A = 3968.98053 B = 217.95815 C = 206.89157 [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' 97 97 0 0 0 0 A" 39 39 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 2.7779223989E-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: -30.96482080035051 -3.09648e+01 2.56643e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -170.67693213158446 -1.39712e+02 2.76732e-01 @DF-RHF iter 2: -290.07759936235175 -1.19401e+02 1.55326e-01 DIIS @DF-RHF iter 3: -295.24121210643966 -5.16361e+00 3.17885e-02 DIIS @DF-RHF iter 4: -296.68006289714452 -1.43885e+00 7.73384e-03 DIIS @DF-RHF iter 5: -296.72441504761798 -4.43522e-02 1.39227e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72701017881263 -2.59513e-03 2.05109e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72701241441956 -2.23561e-06 3.44274e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72701241442661 -7.04858e-12 2.01046e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.438375 2Ap -5.286889 3Ap -5.286735 1App -5.286607 4Ap -1.980436 5Ap -1.980415 2App -1.980291 3App -1.980123 6Ap -1.980101 7Ap -0.584854 4App -0.106372 8Ap -0.106031 9Ap -0.105332 Virtual: 10Ap 0.192081 11Ap 0.237964 12Ap 0.282645 13Ap 0.334894 5App 0.337071 14Ap 0.355792 15Ap 0.411802 16Ap 0.433139 17Ap 0.471542 6App 0.503024 18Ap 0.520681 19Ap 0.582818 20Ap 0.628082 7App 0.639547 21Ap 0.649273 22Ap 0.695283 8App 0.715822 23Ap 0.724420 24Ap 0.773146 25Ap 0.799145 9App 0.807657 10App 0.824105 26Ap 0.833309 27Ap 0.852388 28Ap 0.883841 11App 0.887037 12App 0.888811 29Ap 0.890706 30Ap 0.904829 31Ap 0.923564 13App 0.981632 32Ap 1.029038 33Ap 1.052006 34Ap 1.110046 35Ap 1.189886 36Ap 1.220151 37Ap 1.265987 38Ap 1.357372 39Ap 1.409872 14App 1.632387 40Ap 1.696142 41Ap 1.769181 42Ap 1.798075 43Ap 1.843035 44Ap 1.876369 45Ap 1.922449 46Ap 1.992662 15App 2.059516 47Ap 2.072611 16App 2.126363 17App 2.165164 48Ap 2.169429 49Ap 2.231346 18App 2.262932 50Ap 2.285253 19App 2.296794 51Ap 2.334280 20App 2.372263 21App 2.382469 52Ap 2.389621 53Ap 2.431343 54Ap 2.458387 22App 2.501395 55Ap 2.502897 56Ap 2.560692 23App 2.571949 57Ap 2.704068 58Ap 2.746493 59Ap 2.767651 24App 2.796177 60Ap 2.818509 25App 2.957319 61Ap 2.962512 26App 2.967965 62Ap 3.042532 63Ap 3.087065 64Ap 3.158912 27App 3.241547 65Ap 3.247688 66Ap 3.268052 67Ap 3.326941 68Ap 3.382275 69Ap 3.491206 70Ap 3.545651 28App 3.568991 71Ap 3.616548 72Ap 3.730663 73Ap 4.004585 29App 4.011827 30App 4.040073 31App 4.114167 32App 4.158274 33App 4.169627 34App 4.213491 35App 4.350062 74Ap 4.355182 75Ap 4.399240 36App 4.455906 76Ap 4.467117 37App 4.492942 77Ap 4.552066 78Ap 4.725409 79Ap 4.862617 80Ap 4.986214 81Ap 5.090639 82Ap 5.145663 38App 5.284487 83Ap 5.320886 84Ap 5.513060 85Ap 5.956511 86Ap 6.269392 87Ap 6.309546 88Ap 6.394426 89Ap 6.451063 39App 19.428410 90Ap 19.469601 91Ap 19.552587 92Ap 19.583262 93Ap 19.789480 94Ap 26.809425 95Ap 26.923009 96Ap 27.010551 97Ap 56.747327 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72701241442661 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2489005104374655 Two-Electron Energy = 228.5218880960108834 Total Energy = -296.7270124144265537 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.206310994709 -0.386646530160 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13239 B = 0.00727 C = 0.00690 [cm^-1] Rotational constants: A = 3968.98053 B = 217.95815 C = 206.89157 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1572396510E-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: -296.73149687566240 -2.96731e+02 1.14805e-03 @DF-RHF iter 1: -296.74243409907615 -1.09372e-02 1.56720e-04 @DF-RHF iter 2: -296.74343278182988 -9.98683e-04 4.91427e-05 DIIS @DF-RHF iter 3: -296.74356931383858 -1.36532e-04 1.39075e-05 DIIS @DF-RHF iter 4: -296.74357389962483 -4.58579e-06 4.50780e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357465168617 -7.52061e-07 3.41113e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357465168629 -1.13687e-13 3.11829e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464593 2Ap -5.312779 1App -5.312777 3Ap -5.312775 4Ap -2.006678 2App -2.006678 5Ap -2.006677 6Ap -2.006670 3App -2.006670 7Ap -0.607667 4App -0.126068 8Ap -0.126042 9Ap -0.126023 Virtual: 10Ap 0.132243 11Ap 0.161198 12Ap 0.177140 5App 0.182120 13Ap 0.185475 14Ap 0.190643 15Ap 0.220322 6App 0.226179 16Ap 0.242484 17Ap 0.254692 18Ap 0.263891 7App 0.269944 19Ap 0.293819 20Ap 0.309461 8App 0.311684 21Ap 0.322014 22Ap 0.327505 9App 0.333164 23Ap 0.334725 10App 0.344586 24Ap 0.356624 11App 0.374453 25Ap 0.378034 12App 0.382026 26Ap 0.382489 27Ap 0.388684 28Ap 0.395766 29Ap 0.403461 30Ap 0.423697 13App 0.429557 31Ap 0.433954 14App 0.437521 32Ap 0.440838 33Ap 0.456170 15App 0.462940 34Ap 0.471813 35Ap 0.485954 16App 0.491657 36Ap 0.500089 37Ap 0.510342 17App 0.513570 38Ap 0.524869 18App 0.543330 39Ap 0.551552 40Ap 0.555120 19App 0.559864 41Ap 0.572241 42Ap 0.575671 20App 0.583597 21App 0.587068 43Ap 0.598293 44Ap 0.609604 45Ap 0.615713 22App 0.626088 46Ap 0.633912 47Ap 0.636394 48Ap 0.651571 49Ap 0.664083 50Ap 0.673105 23App 0.685441 51Ap 0.686498 24App 0.702108 52Ap 0.705212 25App 0.718867 53Ap 0.725025 54Ap 0.736007 26App 0.737346 55Ap 0.745596 27App 0.753516 28App 0.759328 56Ap 0.772156 29App 0.784240 57Ap 0.791915 58Ap 0.795808 30App 0.813318 59Ap 0.817432 60Ap 0.820459 61Ap 0.840258 31App 0.841216 62Ap 0.854409 63Ap 0.870713 64Ap 0.877207 65Ap 0.886546 66Ap 0.897449 32App 0.919829 67Ap 0.922207 33App 0.927419 68Ap 0.962227 69Ap 0.974090 70Ap 1.007601 34App 1.011997 71Ap 1.037156 35App 1.037293 72Ap 1.059083 73Ap 1.071645 74Ap 1.099006 75Ap 1.134740 76Ap 1.144306 36App 1.161825 77Ap 1.184676 78Ap 1.233720 79Ap 1.280731 80Ap 1.312117 81Ap 1.345905 37App 1.347027 82Ap 1.382392 38App 1.388023 83Ap 1.393197 39App 1.397732 84Ap 1.400555 85Ap 1.406564 40App 1.418283 41App 1.430259 86Ap 1.431727 42App 1.437408 87Ap 1.464232 88Ap 1.490551 89Ap 1.497784 43App 1.498030 44App 1.510126 90Ap 1.517957 45App 1.524816 91Ap 1.532656 92Ap 1.539301 93Ap 1.555989 46App 1.556531 94Ap 1.574605 95Ap 1.602474 47App 1.619311 96Ap 1.621279 97Ap 1.636761 48App 1.652166 98Ap 1.671556 49App 1.683865 99Ap 1.687495 100Ap 1.692688 50App 1.711178 101Ap 1.715713 51App 1.716737 102Ap 1.732052 103Ap 1.740038 52App 1.759886 104Ap 1.773652 105Ap 1.777584 106Ap 1.798593 53App 1.830381 107Ap 1.834388 54App 1.835931 108Ap 1.849857 109Ap 1.870506 110Ap 1.895694 55App 1.919506 111Ap 1.928304 112Ap 1.941728 113Ap 1.958814 56App 1.970285 114Ap 1.970665 115Ap 2.025159 57App 2.034188 58App 2.048903 116Ap 2.050009 117Ap 2.073075 59App 2.097756 118Ap 2.122018 119Ap 2.144687 120Ap 2.177733 60App 2.188420 121Ap 2.202486 122Ap 2.239146 123Ap 2.264054 61App 2.266161 62App 2.289080 124Ap 2.359142 125Ap 2.432120 126Ap 2.478370 63App 2.491321 64App 2.508118 127Ap 2.525722 128Ap 2.528725 129Ap 2.586652 130Ap 2.618112 131Ap 2.673990 65App 2.714940 132Ap 2.734328 66App 2.804278 133Ap 2.821667 134Ap 2.928780 135Ap 3.008322 136Ap 3.022691 137Ap 3.176254 138Ap 3.209135 139Ap 3.239786 140Ap 3.370707 141Ap 3.377976 142Ap 3.578535 143Ap 3.631888 67App 3.747479 68App 3.750946 144Ap 3.751972 69App 3.754568 145Ap 3.765968 70App 3.783584 146Ap 3.800330 147Ap 3.812679 71App 3.823231 72App 3.863706 73App 3.929684 148Ap 3.934487 74App 3.950433 75App 3.974558 76App 3.989400 149Ap 4.000670 150Ap 4.046117 151Ap 4.049953 77App 4.061465 152Ap 4.138574 78App 4.140679 79App 4.146940 153Ap 4.170312 154Ap 4.191944 155Ap 4.257981 156Ap 4.267660 80App 4.297368 157Ap 4.328839 81App 4.351849 158Ap 4.362525 159Ap 4.382249 160Ap 4.427955 82App 4.448213 161Ap 4.483573 83App 4.486164 84App 4.509727 162Ap 4.532431 163Ap 4.566421 85App 4.601490 164Ap 4.624612 165Ap 4.680645 86App 4.703258 166Ap 4.711356 167Ap 4.712437 87App 4.713059 88App 4.736714 89App 4.753303 168Ap 4.766512 169Ap 4.787516 90App 4.794323 91App 4.817167 170Ap 4.832922 171Ap 4.838061 172Ap 4.863800 92App 4.885659 173Ap 4.891058 93App 4.899119 174Ap 4.909105 94App 4.931662 95App 4.951226 175Ap 4.954075 96App 4.972238 176Ap 4.982983 97App 4.986243 177Ap 5.004939 98App 5.011907 178Ap 5.020294 99App 5.024621 179Ap 5.064768 180Ap 5.074210 181Ap 5.119551 100App 5.134546 182Ap 5.141712 101App 5.149908 183Ap 5.151667 184Ap 5.216658 185Ap 5.228975 102App 5.241530 186Ap 5.269675 187Ap 5.300446 188Ap 5.308607 103App 5.367137 189Ap 5.379744 190Ap 5.426416 191Ap 5.453724 192Ap 5.532220 193Ap 5.549125 104App 5.559710 194Ap 5.560944 195Ap 5.608435 196Ap 5.611704 197Ap 5.674824 198Ap 5.751495 199Ap 5.858584 200Ap 5.907711 201Ap 5.928360 202Ap 5.988272 203Ap 6.027729 105App 6.045564 204Ap 6.124657 106App 6.157012 205Ap 6.273056 107App 6.292247 206Ap 6.297055 108App 6.381405 109App 6.429411 207Ap 6.437381 110App 6.517601 208Ap 6.531064 111App 6.535248 112App 6.588405 209Ap 6.612548 113App 6.665082 210Ap 6.693060 114App 6.825180 211Ap 6.830197 115App 6.854868 212Ap 6.868592 213Ap 7.008732 214Ap 7.048728 116App 7.133726 215Ap 7.204908 216Ap 7.211860 117App 7.261125 118App 7.356323 217Ap 7.363757 119App 7.418689 120App 7.455788 121App 7.476111 122App 7.486539 218Ap 7.531850 123App 7.583572 124App 7.625144 219Ap 7.669580 220Ap 7.729469 125App 7.830581 221Ap 7.896402 126App 7.962522 222Ap 8.021554 223Ap 8.040832 224Ap 8.127303 225Ap 8.167043 226Ap 8.243888 227Ap 8.410112 228Ap 8.460738 229Ap 8.743737 230Ap 8.774745 231Ap 8.903641 232Ap 8.915006 233Ap 9.042309 234Ap 9.481958 235Ap 9.529655 236Ap 9.575135 237Ap 9.674562 238Ap 9.872906 239Ap 9.936859 240Ap 11.553748 241Ap 11.736991 242Ap 15.002735 243Ap 15.072883 244Ap 15.427590 127App 35.503234 245Ap 35.539496 246Ap 35.727888 247Ap 44.020437 248Ap 67.454300 249Ap 67.637020 250Ap 94.752798 251Ap 94.867732 252Ap 95.329826 253Ap 119.022098 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74357465168629 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6429541706038435 Two-Electron Energy = 227.8993795189175557 Total Energy = -296.7435746516862878 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: 198.7194 Y: -18.2664 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -206.6694 Y: 18.9969 Z: 0.0000 Dipole Moment: [e a0] X: -7.9500 Y: 0.7305 Z: 0.0000 Total: 7.9835 Dipole Moment: [D] X: -20.2068 Y: 1.8569 Z: 0.0000 Total: 20.2920 *** tstop() called on g1 at Wed Mar 13 12:46:52 2019 Module time: user time = 84.13 seconds = 1.40 minutes system time = 0.31 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 1738.23 seconds = 28.97 minutes system time = 14.29 seconds = 0.24 minutes total time = 597 seconds = 9.95 minutes *** tstart() called on g1 *** at Wed Mar 13 12:46:52 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435746516862878 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2125201594145418 [Eh] Opposite-Spin Energy = -0.3828502137041578 [Eh] Correlation Energy = -0.5953703731186996 [Eh] Total Energy = -297.3389450248050139 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0708400531381806 [Eh] SCS Opposite-Spin Energy = -0.4594202564449893 [Eh] SCS Correlation Energy = -0.5302603095831699 [Eh] SCS Total Energy = -297.2738349612694719 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:46:56 2019 Module time: user time = 9.53 seconds = 0.16 minutes system time = 0.25 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1747.77 seconds = 29.13 minutes system time = 14.54 seconds = 0.24 minutes total time = 601 seconds = 10.02 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33894502480501) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:46:56 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: cs Full point group: Cs 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) 4.206310994709 -0.386646530160 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13239 B = 0.00727 C = 0.00690 [cm^-1] Rotational constants: A = 3968.98053 B = 217.95815 C = 206.89157 [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' 97 97 0 0 0 0 A" 39 39 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 2.7779223989E-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: -241.09038868569348 -2.41090e+02 8.16124e-02 @DF-RHF iter 1: -243.22978471430017 -2.13940e+00 1.05283e-02 @DF-RHF iter 2: -243.36125746008716 -1.31473e-01 4.21739e-03 DIIS @DF-RHF iter 3: -243.38517346862673 -2.39160e-02 1.01884e-03 DIIS @DF-RHF iter 4: -243.38744261991008 -2.26915e-03 2.53999e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38761923069029 -1.76611e-04 8.29962e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38761923253520 -1.84491e-09 4.57705e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793860 2Ap -15.792306 3Ap -15.792006 4Ap -11.601117 5Ap -11.447534 6Ap -1.525460 7Ap -1.389841 8Ap -1.375733 9Ap -1.136072 10Ap -1.037889 11Ap -0.979977 12Ap -0.940655 13Ap -0.865186 14Ap -0.861601 1App -0.827949 15Ap -0.801274 2App -0.746799 16Ap -0.727892 3App -0.623854 4App -0.594396 Virtual: 17Ap -0.029381 5App 0.006553 18Ap 0.008335 19Ap 0.023334 20Ap 0.046003 21Ap 0.075176 22Ap 0.097438 23Ap 0.111405 6App 0.116391 24Ap 0.122257 7App 0.133418 25Ap 0.169716 26Ap 0.181024 27Ap 0.223596 28Ap 0.289721 29Ap 0.318180 30Ap 0.335621 31Ap 0.373521 8App 0.470625 32Ap 0.495722 33Ap 0.521516 9App 0.533861 34Ap 0.544485 35Ap 0.568643 36Ap 0.576112 37Ap 0.697092 38Ap 0.713229 10App 0.723515 39Ap 0.725818 40Ap 0.742093 41Ap 0.774802 11App 0.817576 42Ap 0.825262 12App 0.838794 43Ap 0.853606 44Ap 0.884836 45Ap 0.891670 13App 0.914046 46Ap 0.936705 47Ap 0.942804 14App 0.946971 48Ap 0.948319 15App 0.952054 49Ap 0.981610 16App 1.053042 50Ap 1.068832 51Ap 1.091295 52Ap 1.101278 53Ap 1.130338 54Ap 1.194894 17App 1.223647 55Ap 1.262904 18App 1.288670 19App 1.300224 56Ap 1.303636 20App 1.378170 21App 1.399505 57Ap 1.412253 58Ap 1.438923 59Ap 1.523555 22App 1.618349 23App 1.667119 60Ap 1.746277 61Ap 1.792448 24App 1.849683 62Ap 1.887240 25App 1.891353 63Ap 1.935386 26App 1.939953 64Ap 1.952589 65Ap 1.977105 66Ap 2.002281 67Ap 2.013492 27App 2.066260 68Ap 2.100627 69Ap 2.123638 70Ap 2.167030 71Ap 2.273485 72Ap 2.333771 73Ap 2.417921 28App 2.424037 74Ap 2.434089 75Ap 2.502197 76Ap 2.579937 29App 2.595778 77Ap 2.638191 30App 2.653115 31App 2.686302 32App 2.778753 78Ap 2.806167 33App 2.927596 34App 2.973222 79Ap 3.070915 35App 3.115648 80Ap 3.138785 81Ap 3.177497 82Ap 3.182561 83Ap 3.261871 84Ap 3.342747 85Ap 3.390459 86Ap 3.440841 87Ap 3.811146 88Ap 3.877121 36App 7.696327 89Ap 7.714972 90Ap 7.755434 91Ap 9.188046 37App 10.125828 38App 10.126352 92Ap 10.126875 93Ap 10.142010 94Ap 10.268181 39App 53.914859 95Ap 53.995395 96Ap 54.189309 97Ap 128.468545 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38761923253520 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9384954903373455 Two-Electron Energy = 266.1078443734747907 Total Energy = -243.3876192325352008 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 4.206310994709 -0.386646530160 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13239 B = 0.00727 C = 0.00690 [cm^-1] Rotational constants: A = 3968.98053 B = 217.95815 C = 206.89157 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1572396510E-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: -243.52184200988805 -2.43522e+02 1.33841e-02 @DF-RHF iter 1: -243.66291479079376 -1.41073e-01 4.22801e-04 @DF-RHF iter 2: -243.66384421007658 -9.29419e-04 7.47794e-05 DIIS @DF-RHF iter 3: -243.66390718922713 -6.29792e-05 2.75921e-05 DIIS @DF-RHF iter 4: -243.66391659403939 -9.40481e-06 7.04929e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66391759818831 -1.00415e-06 1.51731e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66391759818822 8.52651e-14 8.13298e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789503 2Ap -15.789428 3Ap -15.787249 4Ap -11.595730 5Ap -11.440124 6Ap -1.535201 7Ap -1.400461 8Ap -1.387145 9Ap -1.142968 10Ap -1.041993 11Ap -0.976960 12Ap -0.938344 13Ap -0.861697 14Ap -0.858974 1App -0.826235 15Ap -0.797586 2App -0.745548 16Ap -0.727181 3App -0.622278 4App -0.592856 Virtual: 17Ap -0.084233 18Ap -0.058825 19Ap -0.057012 5App -0.049203 20Ap -0.033378 21Ap -0.030290 22Ap -0.011411 6App -0.010894 23Ap -0.008709 24Ap 0.015793 7App 0.020111 25Ap 0.039851 26Ap 0.045271 27Ap 0.051204 8App 0.051986 28Ap 0.060503 9App 0.062116 10App 0.064250 29Ap 0.075542 30Ap 0.092111 31Ap 0.098290 11App 0.101117 12App 0.113561 32Ap 0.118836 13App 0.126564 33Ap 0.127243 34Ap 0.135235 35Ap 0.135386 14App 0.149812 36Ap 0.152527 37Ap 0.158129 38Ap 0.167646 15App 0.179824 39Ap 0.182238 16App 0.187585 40Ap 0.199014 41Ap 0.202477 42Ap 0.213164 17App 0.221612 43Ap 0.225542 18App 0.232625 44Ap 0.234750 45Ap 0.243467 46Ap 0.257009 19App 0.257127 47Ap 0.261998 48Ap 0.277659 49Ap 0.284163 20App 0.288533 50Ap 0.302438 51Ap 0.308877 52Ap 0.320195 21App 0.325794 53Ap 0.330000 22App 0.331102 23App 0.338902 54Ap 0.340929 55Ap 0.361278 56Ap 0.366360 57Ap 0.383393 58Ap 0.393727 59Ap 0.405179 24App 0.412359 60Ap 0.416827 25App 0.418883 61Ap 0.424686 62Ap 0.435967 26App 0.444861 63Ap 0.452221 64Ap 0.457524 65Ap 0.479070 27App 0.482323 66Ap 0.488180 67Ap 0.509462 68Ap 0.524496 28App 0.533358 69Ap 0.544151 29App 0.553008 70Ap 0.563003 30App 0.564842 71Ap 0.568436 31App 0.574550 32App 0.586453 72Ap 0.587659 33App 0.615670 73Ap 0.620252 74Ap 0.637339 34App 0.641305 75Ap 0.645252 35App 0.666166 76Ap 0.674876 77Ap 0.677304 78Ap 0.705074 79Ap 0.724107 36App 0.742144 80Ap 0.742174 81Ap 0.760322 82Ap 0.766072 37App 0.782355 83Ap 0.783580 38App 0.788402 84Ap 0.789387 85Ap 0.815772 86Ap 0.824327 87Ap 0.857411 88Ap 0.865568 89Ap 0.895750 90Ap 0.901980 39App 0.927886 91Ap 0.960707 40App 0.961684 92Ap 0.982688 93Ap 0.994161 41App 1.001294 94Ap 1.005325 95Ap 1.029055 96Ap 1.040209 97Ap 1.055648 42App 1.058842 43App 1.067068 98Ap 1.086172 44App 1.089786 99Ap 1.128785 45App 1.132189 100Ap 1.153523 46App 1.177132 101Ap 1.177737 47App 1.205109 102Ap 1.211222 103Ap 1.238445 48App 1.253933 104Ap 1.292314 49App 1.300482 105Ap 1.302852 106Ap 1.314331 107Ap 1.343386 108Ap 1.372921 109Ap 1.378602 50App 1.380495 110Ap 1.427839 111Ap 1.458470 112Ap 1.473276 113Ap 1.495965 51App 1.506608 114Ap 1.540768 52App 1.554765 115Ap 1.569330 116Ap 1.605190 117Ap 1.620002 53App 1.641768 118Ap 1.647112 119Ap 1.671889 54App 1.677584 55App 1.723805 120Ap 1.738964 56App 1.828140 57App 1.841188 121Ap 1.842650 122Ap 1.850334 58App 1.852177 59App 1.858206 123Ap 1.871277 60App 1.890458 124Ap 1.899775 125Ap 1.912421 61App 1.924683 126Ap 1.941499 127Ap 1.955862 128Ap 1.967021 62App 1.982033 129Ap 1.999771 130Ap 2.022719 131Ap 2.028247 132Ap 2.045758 133Ap 2.103007 63App 2.163819 134Ap 2.173336 64App 2.177660 135Ap 2.202007 65App 2.240459 136Ap 2.269999 137Ap 2.280574 138Ap 2.349298 139Ap 2.383381 140Ap 2.395297 141Ap 2.415913 142Ap 2.494192 66App 2.551198 143Ap 2.568199 67App 2.614796 144Ap 2.676402 68App 2.692978 145Ap 2.761251 146Ap 2.806980 147Ap 2.843414 69App 2.885923 148Ap 2.886054 149Ap 2.938241 150Ap 2.962334 70App 2.992593 71App 3.003834 151Ap 3.032582 152Ap 3.046993 153Ap 3.054878 72App 3.067317 154Ap 3.076163 73App 3.147133 74App 3.159688 75App 3.186414 155Ap 3.189704 156Ap 3.222537 157Ap 3.269317 158Ap 3.283535 76App 3.284534 159Ap 3.292911 77App 3.299143 78App 3.305434 79App 3.332473 160Ap 3.343021 161Ap 3.352434 80App 3.353205 162Ap 3.370747 163Ap 3.420743 164Ap 3.448706 81App 3.487110 165Ap 3.487332 82App 3.522360 166Ap 3.558066 167Ap 3.579275 168Ap 3.591767 83App 3.595780 84App 3.629658 85App 3.661273 169Ap 3.662680 170Ap 3.673948 171Ap 3.697870 86App 3.739297 172Ap 3.760075 173Ap 3.812074 87App 3.824465 174Ap 3.878245 88App 3.902946 89App 3.934021 175Ap 3.938317 176Ap 3.946614 90App 4.019881 177Ap 4.034538 91App 4.044131 178Ap 4.063563 179Ap 4.099131 92App 4.127012 180Ap 4.146623 93App 4.180168 94App 4.206655 181Ap 4.208652 95App 4.219264 182Ap 4.235356 96App 4.239614 183Ap 4.249395 184Ap 4.274459 97App 4.288305 185Ap 4.308162 186Ap 4.339611 98App 4.351389 187Ap 4.361670 99App 4.390213 188Ap 4.431479 189Ap 4.446875 100App 4.459255 190Ap 4.480714 191Ap 4.512802 192Ap 4.538755 193Ap 4.579173 194Ap 4.589590 195Ap 4.612546 196Ap 4.638440 101App 4.672164 197Ap 4.730304 198Ap 4.823035 199Ap 4.882992 200Ap 4.925082 201Ap 4.942873 202Ap 4.951175 102App 4.967902 103App 4.981002 104App 5.021464 203Ap 5.027745 204Ap 5.048802 105App 5.057241 106App 5.074890 205Ap 5.129840 107App 5.147432 108App 5.202548 206Ap 5.245664 109App 5.273409 207Ap 5.282745 208Ap 5.344095 209Ap 5.388902 110App 5.393590 111App 5.407847 210Ap 5.461097 211Ap 5.504494 112App 5.515906 212Ap 5.560500 113App 5.573445 213Ap 5.575302 114App 5.612958 214Ap 5.637925 215Ap 5.678578 115App 5.744240 216Ap 5.790422 116App 5.795589 217Ap 5.823715 117App 5.853510 118App 5.867355 218Ap 5.899029 219Ap 5.942351 220Ap 5.999272 119App 6.012882 221Ap 6.046590 120App 6.085615 222Ap 6.110354 223Ap 6.150831 224Ap 6.172997 225Ap 6.322062 226Ap 6.443877 227Ap 6.606871 228Ap 6.741312 229Ap 6.827558 230Ap 6.983024 231Ap 7.065535 232Ap 7.153286 233Ap 7.167619 234Ap 7.328711 121App 10.008663 235Ap 10.046725 122App 10.060403 123App 10.062419 236Ap 10.062531 237Ap 10.077338 124App 10.082365 238Ap 10.108280 239Ap 10.124479 240Ap 10.358197 125App 12.541289 241Ap 12.561474 126App 12.577288 242Ap 12.641724 243Ap 12.650202 244Ap 17.163029 245Ap 24.430344 246Ap 24.741410 247Ap 34.023717 248Ap 34.099932 249Ap 34.551570 127App 83.998137 250Ap 84.040704 251Ap 84.255901 252Ap 88.405488 253Ap 289.113216 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66391759818822 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4989776769616583 Two-Electron Energy = 266.3920281944460839 Total Energy = -243.6639175981882204 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: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0099 Y: 0.5629 Z: 0.0000 Total: 0.5629 Dipole Moment: [D] X: 0.0251 Y: 1.4306 Z: 0.0000 Total: 1.4309 *** tstop() called on g1 at Wed Mar 13 12:47:26 2019 Module time: user time = 99.37 seconds = 1.66 minutes system time = 0.48 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 1847.15 seconds = 30.79 minutes system time = 15.02 seconds = 0.25 minutes total time = 631 seconds = 10.52 minutes *** tstart() called on g1 *** at Wed Mar 13 12:47:26 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6639175981882204 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393136009506882 [Eh] Opposite-Spin Energy = -0.8068646811953525 [Eh] Correlation Energy = -1.0461782821460406 [Eh] Total Energy = -244.7100958803342508 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797712003168961 [Eh] SCS Opposite-Spin Energy = -0.9682376174344229 [Eh] SCS Correlation Energy = -1.0480088177513189 [Eh] SCS Total Energy = -244.7119264159395300 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:47:30 2019 Module time: user time = 10.57 seconds = 0.18 minutes system time = 0.33 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 1857.72 seconds = 30.96 minutes system time = 15.35 seconds = 0.26 minutes total time = 635 seconds = 10.58 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71009588033425) ==> 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 12:47:30 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: cs Full point group: Cs 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 4.206310994709 -0.386646530160 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13239 B = 0.00727 C = 0.00690 [cm^-1] Rotational constants: A = 3968.98053 B = 217.95815 C = 206.89157 [MHz] Nuclear repulsion = 318.682634772769802 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' 97 97 0 0 0 0 A" 39 39 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 2.7779223989E-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: -288.41633239776752 -2.88416e+02 2.62920e-01 @DF-RHF iter 1: -430.36718807363638 -1.41951e+02 2.49680e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -419.71217997136222 1.06550e+01 2.17194e-01 DIIS @DF-RHF iter 3: -507.94036997755603 -8.82282e+01 1.10213e-01 DIIS @DF-RHF iter 4: -447.86026072655193 6.00801e+01 1.12721e-01 DIIS @DF-RHF iter 5: -523.59437186191860 -7.57341e+01 5.34668e-02 DIIS @DF-RHF iter 6: -539.59906368775933 -1.60047e+01 1.77249e-02 DIIS @DF-RHF iter 7: -540.16126726397351 -5.62204e-01 6.39697e-03 DIIS @DF-RHF iter 8: -540.22098093781221 -5.97137e-02 3.68189e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.25102133056021 -3.00404e-02 1.62913e-04 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.25113877560227 -1.17445e-04 1.21030e-06 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.25113878102104 -5.41877e-09 9.47572e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.672336 2Ap -15.652501 3Ap -15.633920 4Ap -11.462693 5Ap -11.318360 6Ap -7.585319 7Ap -5.434827 8Ap -5.433464 1App -5.432836 9Ap -2.128631 10Ap -2.128254 2App -2.127595 3App -2.126263 11Ap -2.126208 12Ap -1.388345 13Ap -1.248466 14Ap -1.243319 15Ap -1.000949 16Ap -0.904305 17Ap -0.844037 18Ap -0.806877 19Ap -0.743314 20Ap -0.730794 21Ap -0.718507 4App -0.691947 22Ap -0.660028 5App -0.619115 23Ap -0.594493 6App -0.498428 7App -0.447920 24Ap -0.260304 25Ap -0.251126 8App -0.248738 Virtual: 26Ap 0.103727 27Ap 0.137662 9App 0.140663 28Ap 0.175156 29Ap 0.201658 30Ap 0.224479 10App 0.229289 31Ap 0.240705 32Ap 0.269304 33Ap 0.346906 34Ap 0.357040 35Ap 0.448007 36Ap 0.461051 37Ap 0.498588 38Ap 0.572056 11App 0.599186 39Ap 0.619389 40Ap 0.651138 12App 0.663507 41Ap 0.678591 13App 0.683546 42Ap 0.687407 43Ap 0.698113 44Ap 0.704933 45Ap 0.724099 14App 0.738095 15App 0.745423 46Ap 0.745992 47Ap 0.753103 48Ap 0.819106 49Ap 0.836186 16App 0.846384 50Ap 0.864555 51Ap 0.885573 52Ap 0.895529 53Ap 0.938809 17App 0.942101 18App 0.973004 54Ap 0.977025 55Ap 1.023625 56Ap 1.056978 19App 1.078702 57Ap 1.086184 58Ap 1.199210 59Ap 1.247991 60Ap 1.310076 61Ap 1.337340 20App 1.359567 21App 1.410562 22App 1.435204 62Ap 1.441917 23App 1.513118 24App 1.542486 63Ap 1.549378 64Ap 1.568312 65Ap 1.659911 25App 1.742299 26App 1.810426 66Ap 1.872660 67Ap 1.924140 27App 1.978572 68Ap 2.018835 28App 2.021206 69Ap 2.061139 29App 2.071611 70Ap 2.088398 71Ap 2.114084 72Ap 2.139978 73Ap 2.144070 30App 2.203057 74Ap 2.232537 75Ap 2.273165 76Ap 2.303580 77Ap 2.412480 78Ap 2.476444 79Ap 2.554348 80Ap 2.557902 31App 2.560780 81Ap 2.633768 82Ap 2.718996 32App 2.734073 83Ap 2.771946 33App 2.786809 34App 2.814200 35App 2.918309 84Ap 2.937246 36App 3.061136 37App 3.111825 85Ap 3.205029 38App 3.247104 86Ap 3.276474 87Ap 3.315358 88Ap 3.320031 89Ap 3.396964 90Ap 3.476171 91Ap 3.520831 92Ap 3.587145 93Ap 3.954994 94Ap 4.011218 39App 19.282574 95Ap 19.327977 96Ap 19.435890 97Ap 56.600793 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.25113878102104 => Energetics <= Nuclear Repulsion Energy = 318.6826347727698021 One-Electron Energy = -1481.5391081537238733 Two-Electron Energy = 622.6053345999329167 Total Energy = -540.2511387810210408 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.206310994709 -0.386646530160 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13239 B = 0.00727 C = 0.00690 [cm^-1] Rotational constants: A = 3968.98053 B = 217.95815 C = 206.89157 [MHz] Nuclear repulsion = 318.682634772769802 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1572396510E-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: -540.39004735492870 -5.40390e+02 1.34405e-02 @DF-RHF iter 1: -540.53995433071805 -1.49907e-01 4.44635e-04 @DF-RHF iter 2: -540.54151305190987 -1.55872e-03 8.80328e-05 DIIS @DF-RHF iter 3: -540.54164839940984 -1.35347e-04 3.63853e-05 DIIS @DF-RHF iter 4: -540.54166810404263 -1.97046e-05 1.03914e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -540.54167174430199 -3.64026e-06 8.33213e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.54167174430268 -6.82121e-13 1.07090e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.667611 2Ap -15.649079 3Ap -15.633522 4Ap -11.457961 5Ap -11.310975 6Ap -7.602135 7Ap -5.450708 8Ap -5.450288 1App -5.450031 9Ap -2.144822 10Ap -2.144656 2App -2.144340 3App -2.143856 11Ap -2.143832 12Ap -1.398917 13Ap -1.260273 14Ap -1.255178 15Ap -1.008409 16Ap -0.908629 17Ap -0.842204 18Ap -0.805115 19Ap -0.753939 20Ap -0.729314 21Ap -0.719588 4App -0.690787 22Ap -0.657313 5App -0.617569 23Ap -0.594019 6App -0.496576 7App -0.447691 24Ap -0.274129 25Ap -0.264992 8App -0.262459 Virtual: 26Ap 0.022597 27Ap 0.051481 28Ap 0.071282 9App 0.086082 29Ap 0.087857 30Ap 0.092948 31Ap 0.098743 10App 0.114003 32Ap 0.120036 11App 0.120663 33Ap 0.135363 34Ap 0.160901 12App 0.167228 35Ap 0.168745 36Ap 0.180745 13App 0.186538 37Ap 0.192022 14App 0.201794 38Ap 0.212597 15App 0.217261 39Ap 0.226058 16App 0.239184 40Ap 0.240299 41Ap 0.254390 42Ap 0.258206 43Ap 0.263915 17App 0.267143 44Ap 0.275311 45Ap 0.283940 46Ap 0.292728 18App 0.296551 47Ap 0.306652 19App 0.310635 48Ap 0.313958 49Ap 0.329234 50Ap 0.333740 20App 0.336789 51Ap 0.349365 21App 0.353286 52Ap 0.362759 53Ap 0.365318 22App 0.372261 54Ap 0.377555 55Ap 0.389000 23App 0.397033 56Ap 0.403950 57Ap 0.414511 58Ap 0.415590 24App 0.436217 25App 0.444351 59Ap 0.444940 60Ap 0.447309 26App 0.451864 27App 0.461084 61Ap 0.461606 62Ap 0.473202 63Ap 0.487764 64Ap 0.498855 65Ap 0.504783 66Ap 0.519637 67Ap 0.522060 28App 0.526013 29App 0.537513 68Ap 0.540838 69Ap 0.544125 30App 0.560198 70Ap 0.567097 71Ap 0.572821 72Ap 0.580461 31App 0.591905 73Ap 0.592150 74Ap 0.600325 75Ap 0.605050 32App 0.609264 76Ap 0.617409 33App 0.639445 34App 0.664859 77Ap 0.667189 78Ap 0.683019 79Ap 0.687214 35App 0.693420 80Ap 0.693589 36App 0.712513 81Ap 0.728434 82Ap 0.742875 37App 0.744102 83Ap 0.767915 38App 0.789207 84Ap 0.814528 85Ap 0.815851 86Ap 0.850489 87Ap 0.856957 39App 0.866616 88Ap 0.888957 89Ap 0.895954 40App 0.903917 90Ap 0.907755 41App 0.920858 91Ap 0.928366 92Ap 0.942236 93Ap 0.973516 94Ap 0.978808 95Ap 1.022309 96Ap 1.033355 42App 1.051450 97Ap 1.080908 43App 1.086983 98Ap 1.097681 99Ap 1.114361 100Ap 1.119195 44App 1.127967 101Ap 1.150066 102Ap 1.156021 103Ap 1.176721 45App 1.183589 46App 1.190422 104Ap 1.199401 105Ap 1.209811 47App 1.226570 106Ap 1.229694 48App 1.248427 107Ap 1.253950 49App 1.254087 108Ap 1.260679 50App 1.261977 109Ap 1.285600 51App 1.289997 110Ap 1.307823 52App 1.317311 111Ap 1.325960 112Ap 1.327973 53App 1.342253 113Ap 1.347428 54App 1.389398 114Ap 1.424746 115Ap 1.429701 55App 1.451316 116Ap 1.462639 117Ap 1.490809 118Ap 1.503643 56App 1.513847 119Ap 1.519253 120Ap 1.564870 57App 1.572617 121Ap 1.588807 122Ap 1.600103 123Ap 1.631409 58App 1.640718 124Ap 1.644852 125Ap 1.676899 59App 1.685458 126Ap 1.701080 127Ap 1.736694 128Ap 1.747293 60App 1.767493 129Ap 1.773815 130Ap 1.812463 61App 1.817051 62App 1.855515 131Ap 1.857537 63App 1.899957 132Ap 1.924039 64App 1.933950 133Ap 1.935038 65App 1.992812 134Ap 1.994699 66App 2.027208 135Ap 2.028766 136Ap 2.062844 137Ap 2.079255 67App 2.119121 138Ap 2.122730 139Ap 2.130502 140Ap 2.143821 141Ap 2.158268 142Ap 2.219545 143Ap 2.254411 68App 2.323322 144Ap 2.406677 145Ap 2.463313 146Ap 2.524384 147Ap 2.544401 148Ap 2.604095 69App 2.679268 149Ap 2.706543 70App 2.742344 150Ap 2.798958 71App 2.835829 151Ap 2.883561 152Ap 2.932861 153Ap 2.972041 72App 3.013083 154Ap 3.016383 155Ap 3.073270 156Ap 3.093343 73App 3.119664 74App 3.134992 157Ap 3.154504 158Ap 3.170230 159Ap 3.188312 75App 3.202380 160Ap 3.208618 76App 3.274736 77App 3.287488 161Ap 3.306201 78App 3.326776 162Ap 3.352856 163Ap 3.382544 164Ap 3.412049 79App 3.414018 165Ap 3.418408 80App 3.431967 81App 3.439239 166Ap 3.447734 82App 3.461523 167Ap 3.478807 83App 3.486970 168Ap 3.497059 169Ap 3.552587 170Ap 3.570552 84App 3.610626 85App 3.615044 171Ap 3.615791 86App 3.617124 172Ap 3.622368 173Ap 3.640375 87App 3.642190 88App 3.653282 174Ap 3.665858 175Ap 3.691139 176Ap 3.713017 89App 3.729915 177Ap 3.734713 178Ap 3.752497 90App 3.761036 91App 3.796175 179Ap 3.809336 180Ap 3.831942 181Ap 3.855835 92App 3.893275 182Ap 3.916137 93App 3.960754 183Ap 3.971713 184Ap 4.009200 94App 4.027791 185Ap 4.068694 95App 4.076772 186Ap 4.085811 96App 4.150648 187Ap 4.165623 97App 4.175942 188Ap 4.206160 189Ap 4.239528 98App 4.273186 190Ap 4.279588 99App 4.308482 100App 4.330728 191Ap 4.348339 101App 4.364520 192Ap 4.365308 102App 4.372081 193Ap 4.394480 194Ap 4.407134 103App 4.421415 195Ap 4.447609 104App 4.480390 196Ap 4.488242 105App 4.532954 197Ap 4.560103 198Ap 4.572732 106App 4.591693 199Ap 4.619426 200Ap 4.641463 201Ap 4.675158 202Ap 4.715684 203Ap 4.722777 204Ap 4.751061 205Ap 4.780090 107App 4.803611 206Ap 4.870437 207Ap 4.953038 208Ap 5.021814 209Ap 5.051463 210Ap 5.070577 211Ap 5.082542 108App 5.103702 109App 5.105699 212Ap 5.139435 110App 5.150312 213Ap 5.170745 111App 5.199703 214Ap 5.202196 112App 5.211229 215Ap 5.279349 113App 5.281242 114App 5.337452 216Ap 5.378597 217Ap 5.409494 115App 5.410466 218Ap 5.483829 219Ap 5.520395 116App 5.528546 117App 5.540453 220Ap 5.597052 221Ap 5.641428 118App 5.655100 222Ap 5.694457 119App 5.701377 223Ap 5.705764 120App 5.753091 224Ap 5.769560 225Ap 5.816104 121App 5.874728 226Ap 5.923362 122App 5.926087 227Ap 5.961249 123App 5.981023 124App 6.003793 228Ap 6.027023 229Ap 6.079759 230Ap 6.145221 125App 6.153402 231Ap 6.183049 126App 6.224287 232Ap 6.248062 233Ap 6.290975 234Ap 6.302315 235Ap 6.460632 236Ap 6.592045 237Ap 6.746082 238Ap 6.874991 239Ap 6.964206 240Ap 7.118719 241Ap 7.199151 242Ap 7.295762 243Ap 7.305867 244Ap 7.469898 245Ap 24.567649 246Ap 24.870813 247Ap 34.151856 248Ap 34.244508 249Ap 34.691281 127App 35.366030 250Ap 35.402179 251Ap 35.592401 252Ap 43.883089 253Ap 118.884718 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.54167174430268 => Energetics <= Nuclear Repulsion Energy = 318.6826347727698021 One-Electron Energy = -1481.6867793474875725 Two-Electron Energy = 622.4624728304152086 Total Energy = -540.5416717443026755 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: 198.7194 Y: -18.2664 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -205.0139 Y: 19.3639 Z: 0.0000 Dipole Moment: [e a0] X: -6.2945 Y: 1.0975 Z: 0.0000 Total: 6.3895 Dipole Moment: [D] X: -15.9990 Y: 2.7897 Z: 0.0000 Total: 16.2404 *** tstop() called on g1 at Wed Mar 13 12:48:04 2019 Module time: user time = 106.44 seconds = 1.77 minutes system time = 1.04 seconds = 0.02 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 1964.17 seconds = 32.74 minutes system time = 16.40 seconds = 0.27 minutes total time = 669 seconds = 11.15 minutes *** tstart() called on g1 *** at Wed Mar 13 12:48:04 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5416717443026755 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4574741954651633 [Eh] Opposite-Spin Energy = -1.1955175667492552 [Eh] Correlation Energy = -1.6529917622144186 [Eh] Total Energy = -542.1946635065171449 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1524913984883878 [Eh] SCS Opposite-Spin Energy = -1.4346210800991062 [Eh] SCS Correlation Energy = -1.5871124785874939 [Eh] SCS Total Energy = -542.1287842228902036 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:48:09 2019 Module time: user time = 13.62 seconds = 0.23 minutes system time = 0.43 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 1977.79 seconds = 32.96 minutes system time = 16.83 seconds = 0.28 minutes total time = 674 seconds = 11.23 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.19466350651714) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.049040905139 0.000000000000 0.000000000000 2 -542.194663506517 -91.379565779351 -91.379565779351 => 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 -91.379566 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 12:48:09 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: cs Full point group: Cs 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 4.306083034497 -0.379898191366 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13232 B = 0.00695 C = 0.00661 [cm^-1] Rotational constants: A = 3966.94730 B = 208.33880 C = 198.19970 [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' 97 97 0 0 0 0 A" 39 39 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 2.7787292053E-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: -30.97020898836730 -3.09702e+01 2.55772e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -169.85512602804073 -1.38885e+02 2.83314e-01 @DF-RHF iter 2: -290.08443458725964 -1.20229e+02 1.58137e-01 DIIS @DF-RHF iter 3: -295.23416442894182 -5.14973e+00 3.20832e-02 DIIS @DF-RHF iter 4: -296.67932435223531 -1.44516e+00 7.78425e-03 DIIS @DF-RHF iter 5: -296.72429264478728 -4.49683e-02 1.43090e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72693834308564 -2.64570e-03 2.07372e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72694065503151 -2.31195e-06 3.55811e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72694065503902 -7.50333e-12 1.98763e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.438190 2Ap -5.286703 3Ap -5.286548 1App -5.286426 4Ap -1.980250 5Ap -1.980227 2App -1.980109 3App -1.979939 6Ap -1.979920 7Ap -0.584709 4App -0.106234 8Ap -0.105926 9Ap -0.105197 Virtual: 10Ap 0.190221 11Ap 0.236230 12Ap 0.280364 13Ap 0.332624 5App 0.335359 14Ap 0.352816 15Ap 0.409186 16Ap 0.431079 17Ap 0.467777 6App 0.500670 18Ap 0.517487 19Ap 0.581157 20Ap 0.623528 7App 0.637130 21Ap 0.646921 22Ap 0.692545 8App 0.713869 23Ap 0.721627 24Ap 0.768716 25Ap 0.796733 9App 0.805777 10App 0.823363 26Ap 0.833318 27Ap 0.853137 28Ap 0.882888 11App 0.887867 12App 0.888928 29Ap 0.889546 30Ap 0.900530 31Ap 0.916987 13App 0.977116 32Ap 1.018948 33Ap 1.045152 34Ap 1.100681 35Ap 1.188334 36Ap 1.215048 37Ap 1.260908 38Ap 1.351217 39Ap 1.403426 14App 1.630290 40Ap 1.693580 41Ap 1.766826 42Ap 1.795412 43Ap 1.840752 44Ap 1.873330 45Ap 1.917028 46Ap 1.990005 15App 2.056976 47Ap 2.067232 16App 2.124904 17App 2.162740 48Ap 2.167112 49Ap 2.228160 18App 2.260524 50Ap 2.282445 19App 2.294554 51Ap 2.330614 20App 2.368258 21App 2.379538 52Ap 2.386531 53Ap 2.429194 54Ap 2.456099 22App 2.498913 55Ap 2.499379 56Ap 2.557743 23App 2.568891 57Ap 2.700583 58Ap 2.743651 59Ap 2.764864 24App 2.793514 60Ap 2.815429 25App 2.954570 61Ap 2.959784 26App 2.964987 62Ap 3.039721 63Ap 3.083815 64Ap 3.155541 27App 3.238468 65Ap 3.245012 66Ap 3.264283 67Ap 3.324191 68Ap 3.378176 69Ap 3.484663 70Ap 3.542909 28App 3.566197 71Ap 3.613432 72Ap 3.724967 73Ap 4.001098 29App 4.009811 30App 4.037522 31App 4.111022 32App 4.155281 33App 4.167301 34App 4.210830 35App 4.345549 74Ap 4.352346 75Ap 4.394259 36App 4.453075 76Ap 4.463130 37App 4.489476 77Ap 4.548574 78Ap 4.720770 79Ap 4.859853 80Ap 4.982643 81Ap 5.087860 82Ap 5.141913 38App 5.282079 83Ap 5.318154 84Ap 5.510210 85Ap 5.952292 86Ap 6.267502 87Ap 6.306442 88Ap 6.392068 89Ap 6.447427 39App 19.427766 90Ap 19.466139 91Ap 19.547034 92Ap 19.584742 93Ap 19.786425 94Ap 26.802987 95Ap 26.918760 96Ap 27.007755 97Ap 56.739191 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72694065503902 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2531282982921539 Two-Electron Energy = 228.5261876432531380 Total Energy = -296.7269406550390158 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.306083034497 -0.379898191366 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13232 B = 0.00695 C = 0.00661 [cm^-1] Rotational constants: A = 3966.94730 B = 208.33880 C = 198.19970 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1683597923E-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: -296.73142235010397 -2.96731e+02 1.15624e-03 @DF-RHF iter 1: -296.74243185969232 -1.10095e-02 1.56145e-04 @DF-RHF iter 2: -296.74343354538394 -1.00169e-03 4.91663e-05 DIIS @DF-RHF iter 3: -296.74357027114797 -1.36726e-04 1.37090e-05 DIIS @DF-RHF iter 4: -296.74357476540115 -4.49425e-06 4.49557e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357550405142 -7.38650e-07 3.38046e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357550405119 2.27374e-13 3.02558e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464594 2Ap -5.312780 1App -5.312778 3Ap -5.312776 4Ap -2.006679 2App -2.006678 5Ap -2.006678 6Ap -2.006671 3App -2.006671 7Ap -0.607669 4App -0.126070 8Ap -0.126045 9Ap -0.126025 Virtual: 10Ap 0.130998 11Ap 0.160149 12Ap 0.178078 5App 0.182201 13Ap 0.185105 14Ap 0.190051 15Ap 0.219057 6App 0.224720 16Ap 0.241246 17Ap 0.252603 18Ap 0.263395 7App 0.268739 19Ap 0.292324 20Ap 0.308049 8App 0.310052 21Ap 0.320950 22Ap 0.326082 9App 0.332470 23Ap 0.332991 10App 0.343414 24Ap 0.354942 11App 0.372491 25Ap 0.376750 12App 0.379415 26Ap 0.383606 27Ap 0.387342 28Ap 0.394154 29Ap 0.401451 30Ap 0.421677 13App 0.428019 31Ap 0.432141 14App 0.436396 32Ap 0.439632 33Ap 0.454459 15App 0.460661 34Ap 0.470016 35Ap 0.484549 16App 0.489428 36Ap 0.498223 37Ap 0.508710 17App 0.511227 38Ap 0.522263 18App 0.541278 39Ap 0.549417 40Ap 0.553439 19App 0.557778 41Ap 0.571389 42Ap 0.574089 20App 0.581984 21App 0.586833 43Ap 0.596123 44Ap 0.607545 45Ap 0.611128 22App 0.623391 46Ap 0.631998 47Ap 0.634616 48Ap 0.650252 49Ap 0.664130 50Ap 0.672466 23App 0.683735 51Ap 0.684726 24App 0.698393 52Ap 0.703355 25App 0.719398 53Ap 0.724939 54Ap 0.733600 26App 0.735458 55Ap 0.744357 27App 0.750414 28App 0.757865 56Ap 0.769843 29App 0.781111 57Ap 0.787147 58Ap 0.790627 30App 0.806021 59Ap 0.812948 60Ap 0.815402 61Ap 0.836470 31App 0.837676 62Ap 0.851597 63Ap 0.866469 64Ap 0.874803 65Ap 0.884327 66Ap 0.894899 32App 0.917072 67Ap 0.917151 33App 0.924725 68Ap 0.953651 69Ap 0.971052 70Ap 1.004041 34App 1.006095 71Ap 1.034094 35App 1.034122 72Ap 1.057280 73Ap 1.067501 74Ap 1.097153 75Ap 1.131876 76Ap 1.142883 36App 1.159964 77Ap 1.177520 78Ap 1.233633 79Ap 1.269826 80Ap 1.299745 37App 1.345263 81Ap 1.354190 82Ap 1.382396 38App 1.387626 83Ap 1.392203 39App 1.396278 84Ap 1.397155 85Ap 1.402658 40App 1.416390 41App 1.429524 86Ap 1.430647 42App 1.438489 87Ap 1.460210 88Ap 1.488390 89Ap 1.494884 43App 1.495180 44App 1.507736 90Ap 1.515900 45App 1.521963 91Ap 1.526544 92Ap 1.532448 46App 1.553053 93Ap 1.555220 94Ap 1.570404 95Ap 1.600069 47App 1.616990 96Ap 1.618500 97Ap 1.629315 48App 1.649260 98Ap 1.667107 49App 1.681604 99Ap 1.683702 100Ap 1.689408 50App 1.707614 51App 1.713111 101Ap 1.714259 102Ap 1.727652 103Ap 1.734909 52App 1.755632 104Ap 1.770323 105Ap 1.775297 106Ap 1.792295 53App 1.826954 107Ap 1.829499 54App 1.829515 108Ap 1.840750 109Ap 1.865533 110Ap 1.888820 55App 1.916497 111Ap 1.924952 112Ap 1.936587 113Ap 1.956438 56App 1.967160 114Ap 1.969893 115Ap 2.005941 57App 2.033214 58App 2.046149 116Ap 2.046821 117Ap 2.069390 59App 2.091476 118Ap 2.111709 119Ap 2.141722 120Ap 2.171578 60App 2.185905 121Ap 2.193649 122Ap 2.230316 123Ap 2.261346 61App 2.262972 62App 2.285426 124Ap 2.353274 125Ap 2.427719 126Ap 2.462142 63App 2.488512 64App 2.505221 127Ap 2.521506 128Ap 2.524659 129Ap 2.583083 130Ap 2.615481 131Ap 2.664521 65App 2.712017 132Ap 2.731161 66App 2.800243 133Ap 2.817745 134Ap 2.922335 135Ap 3.000993 136Ap 3.016222 137Ap 3.171778 138Ap 3.206487 139Ap 3.235095 140Ap 3.365071 141Ap 3.373826 142Ap 3.575500 143Ap 3.628231 67App 3.745603 68App 3.750285 144Ap 3.751335 69App 3.753749 145Ap 3.763082 70App 3.780340 146Ap 3.788684 147Ap 3.810134 71App 3.821122 72App 3.861351 148Ap 3.913304 73App 3.927765 74App 3.948035 75App 3.971513 149Ap 3.984188 76App 3.986999 150Ap 4.041446 151Ap 4.046856 77App 4.057848 152Ap 4.136136 78App 4.138239 79App 4.144386 153Ap 4.167541 154Ap 4.187163 155Ap 4.254955 156Ap 4.264565 80App 4.294949 157Ap 4.325688 81App 4.348944 158Ap 4.359465 159Ap 4.375832 160Ap 4.425196 82App 4.445016 161Ap 4.481258 83App 4.483392 84App 4.506159 162Ap 4.528621 163Ap 4.564162 85App 4.598425 164Ap 4.619998 165Ap 4.677338 86App 4.700487 166Ap 4.707827 167Ap 4.709602 87App 4.710129 88App 4.733950 89App 4.751502 168Ap 4.762594 169Ap 4.784297 90App 4.791567 91App 4.814295 170Ap 4.830345 171Ap 4.834903 172Ap 4.860456 92App 4.883956 173Ap 4.888360 93App 4.896975 174Ap 4.905699 94App 4.929298 95App 4.948425 175Ap 4.952014 96App 4.969599 176Ap 4.979123 97App 4.983898 177Ap 5.001390 98App 5.008315 178Ap 5.015868 99App 5.021181 179Ap 5.059458 180Ap 5.069864 181Ap 5.111409 182Ap 5.131492 100App 5.131741 183Ap 5.145663 101App 5.147605 184Ap 5.212438 185Ap 5.223797 102App 5.238690 186Ap 5.253677 187Ap 5.296090 188Ap 5.298293 103App 5.362563 189Ap 5.371549 190Ap 5.418728 191Ap 5.449329 192Ap 5.528982 193Ap 5.541558 104App 5.557104 194Ap 5.558033 195Ap 5.604551 196Ap 5.608241 197Ap 5.671606 198Ap 5.748190 199Ap 5.854761 200Ap 5.904286 201Ap 5.923741 202Ap 5.985788 203Ap 6.018434 105App 6.042941 204Ap 6.122167 106App 6.154361 205Ap 6.269472 107App 6.289907 206Ap 6.293184 108App 6.378707 109App 6.427015 207Ap 6.434646 110App 6.514807 208Ap 6.528399 111App 6.533065 112App 6.585209 209Ap 6.609679 113App 6.662078 210Ap 6.690316 114App 6.822133 211Ap 6.827291 115App 6.852351 212Ap 6.865261 213Ap 7.004708 214Ap 7.045447 116App 7.130322 215Ap 7.201021 216Ap 7.207549 117App 7.258690 118App 7.353386 217Ap 7.361612 119App 7.415192 120App 7.453257 121App 7.473307 122App 7.483156 218Ap 7.528966 123App 7.579992 124App 7.622572 219Ap 7.666235 220Ap 7.727050 125App 7.827091 221Ap 7.893598 126App 7.960240 222Ap 8.018228 223Ap 8.036295 224Ap 8.124069 225Ap 8.164217 226Ap 8.241056 227Ap 8.407126 228Ap 8.454809 229Ap 8.741129 230Ap 8.772668 231Ap 8.901498 232Ap 8.910439 233Ap 9.031529 234Ap 9.480049 235Ap 9.527140 236Ap 9.572469 237Ap 9.670422 238Ap 9.869898 239Ap 9.932059 240Ap 11.550940 241Ap 11.734231 242Ap 15.000276 243Ap 15.068840 244Ap 15.424528 127App 35.502132 245Ap 35.534027 246Ap 35.701802 247Ap 43.990221 248Ap 67.451061 249Ap 67.633657 250Ap 94.750135 251Ap 94.862404 252Ap 95.326262 253Ap 119.014340 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74357550405119 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6429197275907654 Two-Electron Energy = 227.8993442235395719 Total Energy = -296.7435755040511935 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: 203.4329 Y: -17.9476 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -211.5715 Y: 18.6654 Z: 0.0000 Dipole Moment: [e a0] X: -8.1386 Y: 0.7178 Z: 0.0000 Total: 8.1702 Dipole Moment: [D] X: -20.6863 Y: 1.8245 Z: 0.0000 Total: 20.7666 *** tstop() called on g1 at Wed Mar 13 12:48:40 2019 Module time: user time = 89.45 seconds = 1.49 minutes system time = 0.28 seconds = 0.00 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 2067.64 seconds = 34.46 minutes system time = 17.11 seconds = 0.29 minutes total time = 705 seconds = 11.75 minutes *** tstart() called on g1 *** at Wed Mar 13 12:48:40 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435755040511935 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2124278640055546 [Eh] Opposite-Spin Energy = -0.3825437896085957 [Eh] Correlation Energy = -0.5949716536141503 [Eh] Total Energy = -297.3385471576653458 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0708092880018515 [Eh] SCS Opposite-Spin Energy = -0.4590525475303148 [Eh] SCS Correlation Energy = -0.5298618355321664 [Eh] SCS Total Energy = -297.2734373395833813 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:48:44 2019 Module time: user time = 9.59 seconds = 0.16 minutes system time = 0.28 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2077.23 seconds = 34.62 minutes system time = 17.39 seconds = 0.29 minutes total time = 709 seconds = 11.82 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33854715766535) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:48:44 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: cs Full point group: Cs 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) 4.306083034497 -0.379898191366 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13232 B = 0.00695 C = 0.00661 [cm^-1] Rotational constants: A = 3966.94730 B = 208.33880 C = 198.19970 [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' 97 97 0 0 0 0 A" 39 39 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 2.7787292053E-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: -241.09070219714337 -2.41091e+02 8.27025e-02 @DF-RHF iter 1: -243.22976230068991 -2.13906e+00 1.04193e-02 @DF-RHF iter 2: -243.36123663179049 -1.31474e-01 4.24583e-03 DIIS @DF-RHF iter 3: -243.38514959028765 -2.39130e-02 1.01183e-03 DIIS @DF-RHF iter 4: -243.38741853890366 -2.26895e-03 2.55755e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38759513470683 -1.76596e-04 8.18736e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38759513655253 -1.84571e-09 4.55037e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793850 2Ap -15.792274 3Ap -15.791999 4Ap -11.601107 5Ap -11.447526 6Ap -1.525454 7Ap -1.389835 8Ap -1.375728 9Ap -1.136067 10Ap -1.037882 11Ap -0.979970 12Ap -0.940650 13Ap -0.865179 14Ap -0.861596 1App -0.827947 15Ap -0.801270 2App -0.746794 16Ap -0.727888 3App -0.623850 4App -0.594393 Virtual: 17Ap -0.029830 5App 0.006617 18Ap 0.008119 19Ap 0.023670 20Ap 0.046324 21Ap 0.075357 22Ap 0.096102 23Ap 0.111535 6App 0.116467 24Ap 0.121787 7App 0.135888 25Ap 0.168271 26Ap 0.180040 27Ap 0.223304 28Ap 0.282726 29Ap 0.317357 30Ap 0.334447 31Ap 0.372479 8App 0.470574 32Ap 0.496250 33Ap 0.521551 9App 0.533855 34Ap 0.544624 35Ap 0.568435 36Ap 0.576083 37Ap 0.697089 38Ap 0.712498 10App 0.723518 39Ap 0.725901 40Ap 0.742080 41Ap 0.775356 11App 0.817639 42Ap 0.821929 12App 0.838999 43Ap 0.854620 44Ap 0.881036 45Ap 0.893641 13App 0.918684 46Ap 0.932322 47Ap 0.941490 14App 0.949662 48Ap 0.950513 15App 0.952013 49Ap 0.980480 16App 1.055008 50Ap 1.068341 51Ap 1.092267 52Ap 1.099976 53Ap 1.124606 54Ap 1.194478 17App 1.222553 55Ap 1.257973 18App 1.288554 19App 1.300213 56Ap 1.303027 20App 1.378137 21App 1.399003 57Ap 1.410579 58Ap 1.438113 59Ap 1.523604 22App 1.618352 23App 1.666926 60Ap 1.745775 61Ap 1.791516 24App 1.849643 62Ap 1.886098 25App 1.891329 63Ap 1.933469 26App 1.939939 64Ap 1.952509 65Ap 1.976751 66Ap 2.001763 67Ap 2.013412 27App 2.066165 68Ap 2.099966 69Ap 2.117488 70Ap 2.165760 71Ap 2.272584 72Ap 2.333139 73Ap 2.417588 28App 2.423907 74Ap 2.433938 75Ap 2.502162 76Ap 2.580100 29App 2.595630 77Ap 2.637736 30App 2.653032 31App 2.686303 32App 2.778609 78Ap 2.805921 33App 2.927588 34App 2.973118 79Ap 3.070849 35App 3.115652 80Ap 3.138625 81Ap 3.176546 82Ap 3.182525 83Ap 3.261433 84Ap 3.342370 85Ap 3.389899 86Ap 3.440577 87Ap 3.811240 88Ap 3.876938 36App 7.699371 89Ap 7.716651 90Ap 7.759313 91Ap 9.186594 37App 10.129008 38App 10.129754 92Ap 10.130079 93Ap 10.142362 94Ap 10.250303 39App 53.916911 95Ap 53.991084 96Ap 54.193423 97Ap 128.458967 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38759513655253 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9387398997700984 Two-Electron Energy = 266.1081128788902106 Total Energy = -243.3875951365525339 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 4.306083034497 -0.379898191366 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13232 B = 0.00695 C = 0.00661 [cm^-1] Rotational constants: A = 3966.94730 B = 208.33880 C = 198.19970 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1683597923E-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: -243.52185848886768 -2.43522e+02 1.33826e-02 @DF-RHF iter 1: -243.66291520262359 -1.41057e-01 4.22773e-04 @DF-RHF iter 2: -243.66384583625836 -9.30634e-04 7.47911e-05 DIIS @DF-RHF iter 3: -243.66390895230512 -6.31160e-05 2.75866e-05 DIIS @DF-RHF iter 4: -243.66391836752098 -9.41522e-06 7.05890e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66391937547746 -1.00796e-06 1.52386e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66391937547763 -1.70530e-13 8.28965e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789507 2Ap -15.789430 3Ap -15.787251 4Ap -11.595731 5Ap -11.440126 6Ap -1.535202 7Ap -1.400463 8Ap -1.387146 9Ap -1.142970 10Ap -1.041994 11Ap -0.976961 12Ap -0.938345 13Ap -0.861698 14Ap -0.858975 1App -0.826237 15Ap -0.797588 2App -0.745549 16Ap -0.727183 3App -0.622279 4App -0.592858 Virtual: 17Ap -0.084298 18Ap -0.058757 19Ap -0.056838 5App -0.048551 20Ap -0.033361 21Ap -0.030116 22Ap -0.011460 6App -0.010959 23Ap -0.009092 24Ap 0.015209 7App 0.019989 25Ap 0.039602 26Ap 0.045169 27Ap 0.050707 8App 0.051972 28Ap 0.060446 9App 0.062219 10App 0.064003 29Ap 0.075182 30Ap 0.092259 31Ap 0.098433 11App 0.101402 12App 0.114004 32Ap 0.119422 13App 0.125958 33Ap 0.126755 34Ap 0.134452 35Ap 0.135182 14App 0.148411 36Ap 0.152576 37Ap 0.157846 38Ap 0.167653 15App 0.178641 39Ap 0.181392 16App 0.186790 40Ap 0.198861 41Ap 0.202630 42Ap 0.212116 17App 0.220456 43Ap 0.225479 18App 0.230969 44Ap 0.234406 45Ap 0.242013 46Ap 0.256717 19App 0.257042 47Ap 0.260490 48Ap 0.276353 49Ap 0.284632 20App 0.288045 50Ap 0.301512 51Ap 0.303918 52Ap 0.319896 21App 0.325073 53Ap 0.329402 22App 0.330887 23App 0.338711 54Ap 0.339955 55Ap 0.361164 56Ap 0.366279 57Ap 0.381958 58Ap 0.393203 59Ap 0.404364 24App 0.411667 60Ap 0.415977 25App 0.417217 61Ap 0.424957 62Ap 0.435308 26App 0.444380 63Ap 0.451871 64Ap 0.455855 65Ap 0.478683 27App 0.481375 66Ap 0.483132 67Ap 0.509986 68Ap 0.523931 28App 0.533126 69Ap 0.544220 29App 0.553087 70Ap 0.562771 30App 0.564718 71Ap 0.568794 31App 0.572700 72Ap 0.587291 32App 0.588438 33App 0.614194 73Ap 0.618484 74Ap 0.636345 34App 0.637894 75Ap 0.642176 35App 0.666096 76Ap 0.669372 77Ap 0.675406 78Ap 0.703901 79Ap 0.720104 80Ap 0.740051 36App 0.741636 81Ap 0.759159 82Ap 0.762348 37App 0.781323 83Ap 0.782643 38App 0.787879 84Ap 0.789157 85Ap 0.814352 86Ap 0.821353 87Ap 0.857736 88Ap 0.862923 89Ap 0.895563 90Ap 0.901960 39App 0.927883 91Ap 0.960352 40App 0.961577 92Ap 0.982011 93Ap 0.994152 41App 0.999922 94Ap 1.004532 95Ap 1.029940 96Ap 1.038018 97Ap 1.053593 42App 1.058763 43App 1.066857 98Ap 1.085663 44App 1.089524 99Ap 1.128542 45App 1.130646 100Ap 1.151927 101Ap 1.175468 46App 1.175832 47App 1.205085 102Ap 1.210038 103Ap 1.234295 48App 1.253050 104Ap 1.286488 49App 1.298501 105Ap 1.300686 106Ap 1.306875 107Ap 1.340250 108Ap 1.371218 109Ap 1.378912 50App 1.379602 110Ap 1.426643 111Ap 1.458150 112Ap 1.470887 113Ap 1.490650 51App 1.506982 114Ap 1.540061 52App 1.554143 115Ap 1.568587 116Ap 1.603069 117Ap 1.620160 53App 1.641862 118Ap 1.645172 119Ap 1.672788 54App 1.678029 55App 1.723174 120Ap 1.738397 56App 1.830860 57App 1.843566 121Ap 1.844663 122Ap 1.850758 58App 1.852433 59App 1.859073 123Ap 1.868242 60App 1.894525 124Ap 1.899184 125Ap 1.910115 61App 1.917694 126Ap 1.941431 127Ap 1.956379 128Ap 1.962964 62App 1.980291 129Ap 1.997570 130Ap 2.015660 131Ap 2.025108 132Ap 2.036642 133Ap 2.099552 134Ap 2.140556 63App 2.163537 64App 2.180282 135Ap 2.200734 65App 2.234539 136Ap 2.268793 137Ap 2.279470 138Ap 2.343542 139Ap 2.362584 140Ap 2.392160 141Ap 2.412670 142Ap 2.488329 66App 2.550764 143Ap 2.565483 67App 2.612601 144Ap 2.671618 68App 2.692541 145Ap 2.759840 146Ap 2.807008 147Ap 2.842880 148Ap 2.885237 69App 2.885647 149Ap 2.935456 150Ap 2.960728 70App 2.992489 71App 3.003712 151Ap 3.031538 152Ap 3.042202 153Ap 3.054077 72App 3.066996 154Ap 3.072005 73App 3.146037 74App 3.159397 155Ap 3.184051 75App 3.186338 156Ap 3.221650 157Ap 3.264313 158Ap 3.283111 76App 3.284194 159Ap 3.290910 77App 3.299033 78App 3.304698 160Ap 3.330337 79App 3.331841 161Ap 3.351135 80App 3.353099 162Ap 3.369263 163Ap 3.420350 164Ap 3.446135 165Ap 3.483448 81App 3.487099 82App 3.522178 166Ap 3.556809 167Ap 3.578194 168Ap 3.590773 83App 3.595561 84App 3.629414 169Ap 3.656692 85App 3.661094 170Ap 3.671403 171Ap 3.697645 86App 3.737694 172Ap 3.755786 173Ap 3.808486 87App 3.824211 174Ap 3.878021 88App 3.902625 89App 3.933491 175Ap 3.937106 176Ap 3.945558 90App 4.019769 177Ap 4.034246 91App 4.043596 178Ap 4.058929 179Ap 4.099111 92App 4.126203 180Ap 4.145831 93App 4.180048 94App 4.206521 181Ap 4.206617 95App 4.218485 182Ap 4.233925 96App 4.239526 183Ap 4.242843 184Ap 4.273678 97App 4.288245 185Ap 4.303002 186Ap 4.329522 98App 4.351146 187Ap 4.359584 99App 4.389872 188Ap 4.430875 189Ap 4.446197 100App 4.458537 190Ap 4.478825 191Ap 4.511977 192Ap 4.538633 193Ap 4.577064 194Ap 4.588289 195Ap 4.611651 196Ap 4.636685 101App 4.672073 197Ap 4.728385 198Ap 4.822827 199Ap 4.881871 200Ap 4.924476 201Ap 4.942101 202Ap 4.950073 102App 4.967628 103App 4.981001 104App 5.021188 203Ap 5.025956 204Ap 5.041338 105App 5.056105 106App 5.074708 205Ap 5.125959 107App 5.146942 108App 5.202412 206Ap 5.245565 109App 5.273237 207Ap 5.281463 208Ap 5.341866 209Ap 5.388322 110App 5.393452 111App 5.407204 210Ap 5.460646 211Ap 5.504198 112App 5.515896 212Ap 5.560296 113App 5.572924 213Ap 5.574727 114App 5.612725 214Ap 5.637682 215Ap 5.678110 115App 5.744221 216Ap 5.789440 116App 5.795500 217Ap 5.823345 117App 5.853226 118App 5.867326 218Ap 5.898431 219Ap 5.942186 220Ap 5.998268 119App 6.012859 221Ap 6.045502 120App 6.085601 222Ap 6.110422 223Ap 6.150587 224Ap 6.172744 225Ap 6.321814 226Ap 6.443491 227Ap 6.606865 228Ap 6.740600 229Ap 6.825886 230Ap 6.981226 231Ap 7.062847 232Ap 7.148197 233Ap 7.167024 234Ap 7.327176 121App 10.010524 235Ap 10.045760 122App 10.063680 236Ap 10.065182 123App 10.065401 237Ap 10.078916 124App 10.083483 238Ap 10.106581 239Ap 10.115454 240Ap 10.317584 125App 12.544367 241Ap 12.562134 126App 12.575889 242Ap 12.638062 243Ap 12.650713 244Ap 17.137235 245Ap 24.429907 246Ap 24.740669 247Ap 34.023084 248Ap 34.097954 249Ap 34.551017 127App 84.000415 250Ap 84.037842 251Ap 84.229493 252Ap 88.371007 253Ap 289.089951 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66391937547763 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4989135230334796 Two-Electron Energy = 266.3919622632284927 Total Energy = -243.6639193754776329 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: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0098 Y: 0.5629 Z: 0.0000 Total: 0.5629 Dipole Moment: [D] X: 0.0249 Y: 1.4306 Z: 0.0000 Total: 1.4309 *** tstop() called on g1 at Wed Mar 13 12:49:19 2019 Module time: user time = 99.93 seconds = 1.67 minutes system time = 0.48 seconds = 0.01 minutes total time = 35 seconds = 0.58 minutes Total time: user time = 2177.17 seconds = 36.29 minutes system time = 17.87 seconds = 0.30 minutes total time = 744 seconds = 12.40 minutes *** tstart() called on g1 *** at Wed Mar 13 12:49:19 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6639193754776329 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393104887011838 [Eh] Opposite-Spin Energy = -0.8068518055005561 [Eh] Correlation Energy = -1.0461622942017399 [Eh] Total Energy = -244.7100816696793686 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797701629003946 [Eh] SCS Opposite-Spin Energy = -0.9682221666006673 [Eh] SCS Correlation Energy = -1.0479923295010618 [Eh] SCS Total Energy = -244.7119117049786894 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:49:24 2019 Module time: user time = 10.67 seconds = 0.18 minutes system time = 0.31 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2187.84 seconds = 36.46 minutes system time = 18.18 seconds = 0.30 minutes total time = 749 seconds = 12.48 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71008166967937) ==> 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 12:49:24 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: cs Full point group: Cs 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 4.306083034497 -0.379898191366 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13232 B = 0.00695 C = 0.00661 [cm^-1] Rotational constants: A = 3966.94730 B = 208.33880 C = 198.19970 [MHz] Nuclear repulsion = 315.890059538671665 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' 97 97 0 0 0 0 A" 39 39 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 2.7787292053E-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: -288.42050006877207 -2.88421e+02 2.62182e-01 @DF-RHF iter 1: -429.83001545118253 -1.41410e+02 2.51164e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -419.62953394560020 1.02005e+01 2.12212e-01 DIIS @DF-RHF iter 3: -507.82490203021376 -8.81954e+01 1.10149e-01 DIIS @DF-RHF iter 4: -446.50589677585589 6.13190e+01 1.10575e-01 DIIS @DF-RHF iter 5: -522.56479334644837 -7.60589e+01 5.88498e-02 DIIS @DF-RHF iter 6: -539.80747078123841 -1.72427e+01 1.47618e-02 DIIS @DF-RHF iter 7: -540.20554233142252 -3.98072e-01 5.18367e-03 DIIS @DF-RHF iter 8: -540.23606618710653 -3.05239e-02 2.58971e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.24993869541333 -1.38725e-02 7.33637e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.24995830972898 -1.96143e-05 1.68060e-07 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.24995830980492 -7.59428e-11 7.86434e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.675008 2Ap -15.655515 3Ap -15.638775 4Ap -11.466019 5Ap -11.321136 6Ap -7.582366 7Ap -5.431862 8Ap -5.430475 1App -5.429896 9Ap -2.125621 10Ap -2.125245 2App -2.124639 3App -2.123259 11Ap -2.123212 12Ap -1.391505 13Ap -1.251704 14Ap -1.246347 15Ap -1.004001 16Ap -0.907036 17Ap -0.846810 18Ap -0.809786 19Ap -0.740887 20Ap -0.733036 21Ap -0.720557 4App -0.695065 22Ap -0.663429 5App -0.621817 23Ap -0.597342 6App -0.501047 7App -0.451603 24Ap -0.256490 25Ap -0.247671 8App -0.245571 Virtual: 26Ap 0.101729 27Ap 0.135661 9App 0.137660 28Ap 0.173226 29Ap 0.199308 30Ap 0.220051 10App 0.227105 31Ap 0.237921 32Ap 0.265117 33Ap 0.342989 34Ap 0.351738 35Ap 0.445505 36Ap 0.457747 37Ap 0.496241 38Ap 0.572133 11App 0.596830 39Ap 0.618620 40Ap 0.650413 12App 0.661478 41Ap 0.675772 13App 0.685619 42Ap 0.687220 43Ap 0.699880 44Ap 0.704662 45Ap 0.720068 14App 0.742674 46Ap 0.748298 15App 0.748644 47Ap 0.751154 48Ap 0.816438 49Ap 0.832160 16App 0.843749 50Ap 0.862338 51Ap 0.881902 52Ap 0.892324 53Ap 0.917671 17App 0.939391 18App 0.970183 54Ap 0.974820 55Ap 1.020375 56Ap 1.051736 19App 1.073825 57Ap 1.081457 58Ap 1.197710 59Ap 1.244413 60Ap 1.302035 61Ap 1.333034 20App 1.355976 21App 1.408122 22App 1.432335 62Ap 1.438174 23App 1.510138 24App 1.538717 63Ap 1.545198 64Ap 1.564936 65Ap 1.656803 25App 1.739811 26App 1.807053 66Ap 1.869730 67Ap 1.920614 27App 1.975845 68Ap 2.015220 28App 2.018434 69Ap 2.057043 29App 2.068816 70Ap 2.085095 71Ap 2.110894 72Ap 2.136993 73Ap 2.140662 30App 2.199964 74Ap 2.229485 75Ap 2.264985 76Ap 2.299458 77Ap 2.408601 78Ap 2.472578 79Ap 2.551712 80Ap 2.554703 31App 2.557660 81Ap 2.630885 82Ap 2.716282 32App 2.730880 83Ap 2.768676 33App 2.783725 34App 2.811436 35App 2.914946 84Ap 2.934219 36App 3.058106 37App 3.108509 85Ap 3.202076 38App 3.244141 86Ap 3.272997 87Ap 3.311481 88Ap 3.317003 89Ap 3.393432 90Ap 3.473164 91Ap 3.517348 92Ap 3.583696 93Ap 3.951814 94Ap 4.008000 39App 19.284685 95Ap 19.326555 96Ap 19.439342 97Ap 56.595320 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.24995830980492 => Energetics <= Nuclear Repulsion Energy = 315.8900595386716645 One-Electron Energy = -1475.9105692057996748 Two-Electron Energy = 619.7705513573230292 Total Energy = -540.2499583098049243 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.306083034497 -0.379898191366 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13232 B = 0.00695 C = 0.00661 [cm^-1] Rotational constants: A = 3966.94730 B = 208.33880 C = 198.19970 [MHz] Nuclear repulsion = 315.890059538671665 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1683597923E-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: -540.38888060860052 -5.40389e+02 1.34379e-02 @DF-RHF iter 1: -540.53888422959176 -1.50004e-01 4.44944e-04 @DF-RHF iter 2: -540.54045806980196 -1.57384e-03 8.80250e-05 DIIS @DF-RHF iter 3: -540.54059558404799 -1.37514e-04 3.62049e-05 DIIS @DF-RHF iter 4: -540.54061549226333 -1.99082e-05 1.04078e-05 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.54061925404812 -3.76178e-06 8.95974e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.54061925405028 -2.16005e-12 9.86621e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.670301 2Ap -15.652041 3Ap -15.638343 4Ap -11.461311 5Ap -11.313782 6Ap -7.599683 7Ap -5.448279 8Ap -5.447804 1App -5.447563 9Ap -2.142361 10Ap -2.142189 2App -2.141895 3App -2.141345 11Ap -2.141324 12Ap -1.402078 13Ap -1.263502 14Ap -1.258218 15Ap -1.011468 16Ap -0.911386 17Ap -0.844969 18Ap -0.808028 19Ap -0.750241 20Ap -0.732118 21Ap -0.722882 4App -0.693925 22Ap -0.660702 5App -0.620301 23Ap -0.596881 6App -0.499217 7App -0.451371 24Ap -0.270765 25Ap -0.261870 8App -0.259635 Virtual: 26Ap 0.021089 27Ap 0.050091 28Ap 0.070041 9App 0.086570 29Ap 0.087930 30Ap 0.092463 31Ap 0.099620 10App 0.111702 32Ap 0.118992 11App 0.119062 33Ap 0.134213 34Ap 0.158796 12App 0.165204 35Ap 0.166970 36Ap 0.178979 13App 0.185146 37Ap 0.191644 14App 0.200982 38Ap 0.210937 15App 0.215686 39Ap 0.223749 16App 0.238337 40Ap 0.238890 41Ap 0.252737 42Ap 0.256665 43Ap 0.262072 17App 0.264609 44Ap 0.274128 45Ap 0.283021 46Ap 0.290901 18App 0.295167 47Ap 0.305391 19App 0.307939 48Ap 0.312421 49Ap 0.327392 50Ap 0.331973 20App 0.335348 51Ap 0.346856 21App 0.350326 52Ap 0.361310 53Ap 0.362948 22App 0.370172 54Ap 0.374851 55Ap 0.387142 23App 0.395569 56Ap 0.400996 57Ap 0.413300 58Ap 0.414049 24App 0.433836 59Ap 0.442151 25App 0.442156 60Ap 0.445258 26App 0.454174 27App 0.458669 61Ap 0.462192 62Ap 0.472164 63Ap 0.484485 64Ap 0.496443 65Ap 0.503265 66Ap 0.519346 67Ap 0.521497 28App 0.523627 29App 0.535644 68Ap 0.539345 69Ap 0.540367 30App 0.558009 70Ap 0.563760 71Ap 0.570261 72Ap 0.581014 73Ap 0.590041 31App 0.594652 74Ap 0.597441 75Ap 0.604644 32App 0.605621 76Ap 0.618771 33App 0.635840 34App 0.659089 77Ap 0.663638 78Ap 0.676386 79Ap 0.682442 35App 0.689636 80Ap 0.691022 36App 0.709471 81Ap 0.722893 82Ap 0.737539 37App 0.740988 83Ap 0.764470 38App 0.785898 84Ap 0.808483 85Ap 0.811781 86Ap 0.846330 87Ap 0.852901 39App 0.863594 88Ap 0.885486 89Ap 0.893240 40App 0.900387 90Ap 0.904909 41App 0.917626 91Ap 0.923211 92Ap 0.938916 93Ap 0.969942 94Ap 0.976331 95Ap 1.019133 96Ap 1.032658 42App 1.049012 97Ap 1.077576 43App 1.084785 98Ap 1.089176 99Ap 1.110703 100Ap 1.116830 44App 1.124447 101Ap 1.145456 102Ap 1.152361 103Ap 1.174448 45App 1.181713 46App 1.188356 104Ap 1.199471 105Ap 1.210294 106Ap 1.225381 47App 1.226503 48App 1.247259 107Ap 1.255768 49App 1.256039 108Ap 1.259966 50App 1.261336 109Ap 1.284160 51App 1.289561 110Ap 1.303228 52App 1.316482 111Ap 1.324684 112Ap 1.330288 53App 1.335489 113Ap 1.343926 54App 1.385592 114Ap 1.421912 115Ap 1.424517 55App 1.444009 116Ap 1.454408 117Ap 1.488266 118Ap 1.500487 56App 1.511140 119Ap 1.511841 120Ap 1.560984 57App 1.573991 121Ap 1.582051 122Ap 1.591887 123Ap 1.625466 124Ap 1.634068 58App 1.636457 125Ap 1.673782 59App 1.681628 126Ap 1.695984 127Ap 1.732397 128Ap 1.744037 60App 1.764695 129Ap 1.769835 130Ap 1.808664 61App 1.813299 131Ap 1.851657 62App 1.852467 63App 1.901650 132Ap 1.913144 133Ap 1.923137 64App 1.931627 134Ap 1.986556 65App 1.988395 135Ap 2.020567 66App 2.024058 136Ap 2.055942 137Ap 2.075998 67App 2.115656 138Ap 2.116573 139Ap 2.126637 140Ap 2.139435 141Ap 2.152586 142Ap 2.212124 143Ap 2.246128 68App 2.318255 144Ap 2.403094 145Ap 2.457481 146Ap 2.521209 147Ap 2.540951 148Ap 2.598435 69App 2.676172 149Ap 2.702785 70App 2.738002 150Ap 2.793242 71App 2.831675 151Ap 2.880849 152Ap 2.930118 153Ap 2.968986 72App 3.010116 154Ap 3.013138 155Ap 3.067793 156Ap 3.088141 73App 3.116911 74App 3.132015 157Ap 3.145441 158Ap 3.165348 159Ap 3.183393 75App 3.199121 160Ap 3.201927 76App 3.271007 77App 3.284628 161Ap 3.298999 78App 3.323425 162Ap 3.349103 163Ap 3.376694 164Ap 3.407932 79App 3.411339 165Ap 3.415450 80App 3.428791 81App 3.435561 166Ap 3.443632 82App 3.457915 167Ap 3.475002 83App 3.484027 168Ap 3.493742 169Ap 3.549748 170Ap 3.566739 84App 3.609394 85App 3.616441 171Ap 3.617489 86App 3.618282 172Ap 3.619230 173Ap 3.639662 87App 3.642674 88App 3.650388 174Ap 3.664867 175Ap 3.687244 176Ap 3.710693 89App 3.727049 177Ap 3.727641 178Ap 3.746463 90App 3.757506 91App 3.793117 179Ap 3.804374 180Ap 3.828796 181Ap 3.837583 92App 3.886896 182Ap 3.906564 183Ap 3.949700 93App 3.957596 184Ap 4.005726 94App 4.024817 185Ap 4.064815 95App 4.073216 186Ap 4.079701 96App 4.147790 187Ap 4.162535 97App 4.172676 188Ap 4.195556 189Ap 4.236067 98App 4.269274 190Ap 4.275957 99App 4.305755 100App 4.328013 191Ap 4.345199 192Ap 4.360752 101App 4.361298 102App 4.368095 193Ap 4.387538 194Ap 4.403284 103App 4.418586 195Ap 4.444418 104App 4.477612 196Ap 4.485077 105App 4.529339 197Ap 4.556982 198Ap 4.568507 106App 4.587967 199Ap 4.614897 200Ap 4.637666 201Ap 4.670465 202Ap 4.711337 203Ap 4.717774 204Ap 4.746645 205Ap 4.772930 107App 4.800617 206Ap 4.865117 207Ap 4.949806 208Ap 5.016312 209Ap 5.045966 210Ap 5.067517 211Ap 5.076984 108App 5.100961 109App 5.102524 212Ap 5.116544 110App 5.147179 213Ap 5.164915 111App 5.195156 214Ap 5.195421 112App 5.208152 215Ap 5.271874 113App 5.277673 114App 5.334150 216Ap 5.375571 217Ap 5.405460 115App 5.406991 218Ap 5.478618 219Ap 5.516902 116App 5.525463 117App 5.536653 220Ap 5.593620 221Ap 5.638075 118App 5.651835 222Ap 5.691405 119App 5.698074 223Ap 5.702322 120App 5.749406 224Ap 5.766435 225Ap 5.812402 121App 5.871913 226Ap 5.919405 122App 5.923197 227Ap 5.957792 123App 5.978010 124App 6.000686 228Ap 6.023691 229Ap 6.076645 230Ap 6.140648 125App 6.150246 231Ap 6.178804 126App 6.220990 232Ap 6.244853 233Ap 6.287244 234Ap 6.299299 235Ap 6.457221 236Ap 6.588129 237Ap 6.742930 238Ap 6.871305 239Ap 6.959776 240Ap 7.114760 241Ap 7.194278 242Ap 7.291410 243Ap 7.297212 244Ap 7.464635 245Ap 24.563898 246Ap 24.867272 247Ap 34.148378 248Ap 34.239130 249Ap 34.687272 127App 35.367355 250Ap 35.399156 251Ap 35.568092 252Ap 43.855295 253Ap 118.879349 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.54061925405028 => Energetics <= Nuclear Repulsion Energy = 315.8900595386716645 One-Electron Energy = -1476.0458025880891455 Two-Electron Energy = 619.6151237953671398 Total Energy = -540.5406192540502843 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: 203.4329 Y: -17.9476 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -209.9520 Y: 19.0424 Z: 0.0000 Dipole Moment: [e a0] X: -6.5190 Y: 1.0948 Z: 0.0000 Total: 6.6103 Dipole Moment: [D] X: -16.5697 Y: 2.7827 Z: 0.0000 Total: 16.8018 *** tstop() called on g1 at Wed Mar 13 12:49:58 2019 Module time: user time = 101.31 seconds = 1.69 minutes system time = 1.03 seconds = 0.02 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 2289.16 seconds = 38.15 minutes system time = 19.21 seconds = 0.32 minutes total time = 783 seconds = 13.05 minutes *** tstart() called on g1 *** at Wed Mar 13 12:49:58 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5406192540502843 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4567067662443473 [Eh] Opposite-Spin Energy = -1.1945430666571759 [Eh] Correlation Energy = -1.6512498329015233 [Eh] Total Energy = -542.1918690869517832 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1522355887481158 [Eh] SCS Opposite-Spin Energy = -1.4334516799886110 [Eh] SCS Correlation Energy = -1.5856872687367267 [Eh] SCS Total Energy = -542.1263065227869902 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:50:03 2019 Module time: user time = 14.23 seconds = 0.24 minutes system time = 0.46 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2303.39 seconds = 38.39 minutes system time = 19.67 seconds = 0.33 minutes total time = 788 seconds = 13.13 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.19186908695178) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.048628827345 0.000000000000 0.000000000000 2 -542.191869086952 -89.884623685902 -89.884623685902 => 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 -89.884624 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 12:50:04 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: cs Full point group: Cs 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 4.405855074285 -0.373149852573 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13226 B = 0.00665 C = 0.00634 [cm^-1] Rotational constants: A = 3965.07223 B = 199.33250 C = 190.02719 [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' 97 97 0 0 0 0 A" 39 39 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 2.7792144804E-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: -30.96802105292316 -3.09680e+01 2.56329e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -169.23331949248174 -1.38265e+02 2.75994e-01 @DF-RHF iter 2: -290.09075960265267 -1.20857e+02 1.55451e-01 DIIS @DF-RHF iter 3: -295.22744506291843 -5.13669e+00 3.21644e-02 DIIS @DF-RHF iter 4: -296.67869403795032 -1.45125e+00 7.82396e-03 DIIS @DF-RHF iter 5: -296.72417542160849 -4.54814e-02 1.41931e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72686927653314 -2.69385e-03 2.12323e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72687166360464 -2.38707e-06 3.67031e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72687166361266 -8.01492e-12 1.95524e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.438011 2Ap -5.286525 3Ap -5.286366 1App -5.286252 4Ap -1.980070 5Ap -1.980045 2App -1.979934 3App -1.979761 6Ap -1.979744 7Ap -0.584568 4App -0.106100 8Ap -0.105822 9Ap -0.105068 Virtual: 10Ap 0.188405 11Ap 0.234533 12Ap 0.278090 13Ap 0.330395 5App 0.333694 14Ap 0.349947 15Ap 0.406463 16Ap 0.429115 17Ap 0.464106 6App 0.498373 18Ap 0.514399 19Ap 0.579458 20Ap 0.618862 7App 0.634744 21Ap 0.644662 22Ap 0.689902 8App 0.711946 23Ap 0.718899 24Ap 0.764169 25Ap 0.794636 9App 0.803804 10App 0.822837 26Ap 0.833713 27Ap 0.853925 28Ap 0.881295 11App 0.888487 29Ap 0.888591 12App 0.889056 30Ap 0.896513 31Ap 0.911144 13App 0.973039 32Ap 1.007360 33Ap 1.039889 34Ap 1.092018 35Ap 1.186522 36Ap 1.209284 37Ap 1.253553 38Ap 1.345669 39Ap 1.398396 14App 1.628264 40Ap 1.691139 41Ap 1.764554 42Ap 1.792753 43Ap 1.838541 44Ap 1.870386 45Ap 1.911562 46Ap 1.987344 15App 2.054534 47Ap 2.062577 16App 2.123488 17App 2.160350 48Ap 2.164884 49Ap 2.225089 18App 2.258212 50Ap 2.279862 19App 2.292390 51Ap 2.327006 20App 2.364087 21App 2.376964 52Ap 2.383679 53Ap 2.427125 54Ap 2.453838 55Ap 2.495513 22App 2.496503 56Ap 2.554566 23App 2.565963 57Ap 2.697293 58Ap 2.740971 59Ap 2.762204 24App 2.790935 60Ap 2.812614 25App 2.951915 61Ap 2.957086 26App 2.962114 62Ap 3.036935 63Ap 3.080660 64Ap 3.152249 27App 3.235499 65Ap 3.242276 66Ap 3.260637 67Ap 3.321529 68Ap 3.374003 69Ap 3.478688 70Ap 3.540250 28App 3.563508 71Ap 3.610506 72Ap 3.719243 73Ap 3.997778 29App 4.007849 30App 4.035046 31App 4.107983 32App 4.152361 33App 4.165124 34App 4.208238 35App 4.341360 74Ap 4.349614 75Ap 4.389437 36App 4.450349 76Ap 4.459406 37App 4.486175 77Ap 4.545272 78Ap 4.716438 79Ap 4.857175 80Ap 4.979211 81Ap 5.085223 82Ap 5.138404 38App 5.279763 83Ap 5.315524 84Ap 5.507465 85Ap 5.948480 86Ap 6.265675 87Ap 6.303533 88Ap 6.389791 89Ap 6.444043 39App 19.427229 90Ap 19.462763 91Ap 19.541444 92Ap 19.585152 93Ap 19.783564 94Ap 26.797122 95Ap 26.915070 96Ap 27.005109 97Ap 56.730888 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72687166361266 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2572091297577117 Two-Electron Energy = 228.5303374661450562 Total Energy = -296.7268716636126555 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.405855074285 -0.373149852573 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13226 B = 0.00665 C = 0.00634 [cm^-1] Rotational constants: A = 3965.07223 B = 199.33250 C = 190.02719 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1837515099E-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: -296.73135310491028 -2.96731e+02 1.16428e-03 @DF-RHF iter 1: -296.74243002270100 -1.10769e-02 1.56545e-04 @DF-RHF iter 2: -296.74343475413264 -1.00473e-03 4.91968e-05 DIIS @DF-RHF iter 3: -296.74357169966470 -1.36946e-04 1.35195e-05 DIIS @DF-RHF iter 4: -296.74357610936147 -4.40970e-06 4.48276e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357683490257 -7.25541e-07 3.30764e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357683490319 -6.25278e-13 2.93026e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464596 2Ap -5.312782 1App -5.312780 3Ap -5.312779 4Ap -2.006682 2App -2.006681 5Ap -2.006681 6Ap -2.006674 3App -2.006673 7Ap -0.607672 4App -0.126074 8Ap -0.126050 9Ap -0.126027 Virtual: 10Ap 0.129773 11Ap 0.159105 12Ap 0.178896 5App 0.182278 13Ap 0.184662 14Ap 0.189582 15Ap 0.217789 6App 0.223286 16Ap 0.240007 17Ap 0.250563 18Ap 0.262731 7App 0.267547 19Ap 0.290868 20Ap 0.306510 8App 0.308423 21Ap 0.319869 22Ap 0.324695 23Ap 0.331308 9App 0.331764 10App 0.342268 24Ap 0.353311 11App 0.370574 25Ap 0.375270 12App 0.376878 26Ap 0.383881 27Ap 0.386451 28Ap 0.392699 29Ap 0.399482 30Ap 0.419779 13App 0.426469 31Ap 0.430389 14App 0.435262 32Ap 0.438346 33Ap 0.452808 15App 0.458358 34Ap 0.468283 35Ap 0.483140 16App 0.487150 36Ap 0.496446 37Ap 0.507109 17App 0.508959 38Ap 0.519751 18App 0.539250 39Ap 0.547154 40Ap 0.551771 19App 0.555685 41Ap 0.570125 42Ap 0.572777 20App 0.580344 21App 0.586116 43Ap 0.592249 44Ap 0.605455 45Ap 0.608234 22App 0.621364 46Ap 0.630017 47Ap 0.633051 48Ap 0.648842 49Ap 0.664081 50Ap 0.672218 23App 0.682042 51Ap 0.682986 24App 0.694709 52Ap 0.701463 25App 0.719797 53Ap 0.724661 54Ap 0.731129 26App 0.733705 55Ap 0.743747 27App 0.747395 28App 0.756464 56Ap 0.767028 29App 0.777792 57Ap 0.781646 58Ap 0.786041 30App 0.799376 59Ap 0.808467 60Ap 0.811547 61Ap 0.832522 31App 0.834221 62Ap 0.848702 63Ap 0.862500 64Ap 0.872401 65Ap 0.882303 66Ap 0.892644 67Ap 0.913125 32App 0.914229 33App 0.922226 68Ap 0.944670 69Ap 0.967836 34App 1.000014 70Ap 1.000883 71Ap 1.031005 35App 1.031038 72Ap 1.055486 73Ap 1.062764 74Ap 1.095463 75Ap 1.128974 76Ap 1.140714 36App 1.158015 77Ap 1.170275 78Ap 1.233352 79Ap 1.259148 80Ap 1.288821 37App 1.343558 81Ap 1.361263 82Ap 1.384600 38App 1.387350 83Ap 1.391495 39App 1.394914 84Ap 1.395260 85Ap 1.401411 40App 1.414117 41App 1.426879 86Ap 1.429064 42App 1.439478 87Ap 1.456433 88Ap 1.485332 43App 1.491988 89Ap 1.492070 44App 1.505378 90Ap 1.513451 91Ap 1.518000 45App 1.519306 92Ap 1.527276 46App 1.550457 93Ap 1.554718 94Ap 1.566743 95Ap 1.597861 47App 1.614795 96Ap 1.615864 97Ap 1.622900 48App 1.647222 98Ap 1.662964 49App 1.679440 99Ap 1.679894 100Ap 1.686324 50App 1.704571 51App 1.710100 101Ap 1.712617 102Ap 1.723993 103Ap 1.730354 52App 1.751811 104Ap 1.766616 105Ap 1.772776 106Ap 1.785049 107Ap 1.820485 53App 1.821364 54App 1.825677 108Ap 1.837532 109Ap 1.860787 110Ap 1.883422 55App 1.913703 111Ap 1.921594 112Ap 1.930731 113Ap 1.953010 56App 1.964229 114Ap 1.969245 115Ap 1.986552 57App 2.032498 58App 2.044082 116Ap 2.044237 117Ap 2.065900 59App 2.085093 118Ap 2.103365 119Ap 2.138754 120Ap 2.163625 60App 2.183495 121Ap 2.186112 122Ap 2.221706 123Ap 2.258667 61App 2.259857 62App 2.282117 124Ap 2.346218 125Ap 2.422765 126Ap 2.448023 63App 2.485813 64App 2.502384 127Ap 2.516808 128Ap 2.521920 129Ap 2.579701 130Ap 2.612858 131Ap 2.655649 65App 2.709208 132Ap 2.728123 66App 2.796647 133Ap 2.814218 134Ap 2.916363 135Ap 2.993500 136Ap 3.012038 137Ap 3.167758 138Ap 3.203910 139Ap 3.230963 140Ap 3.360069 141Ap 3.370019 142Ap 3.572407 143Ap 3.624637 67App 3.743556 68App 3.749924 144Ap 3.750836 69App 3.753039 145Ap 3.760807 70App 3.777327 146Ap 3.780513 147Ap 3.808242 71App 3.819111 72App 3.859106 148Ap 3.890030 73App 3.925902 74App 3.945750 75App 3.968737 149Ap 3.972312 76App 3.984638 150Ap 4.037140 151Ap 4.044748 77App 4.054309 152Ap 4.133757 78App 4.135828 79App 4.141953 153Ap 4.164942 154Ap 4.182656 155Ap 4.251885 156Ap 4.261726 80App 4.292588 157Ap 4.322583 81App 4.346266 158Ap 4.356562 159Ap 4.370062 160Ap 4.422476 82App 4.441888 161Ap 4.478910 83App 4.480662 84App 4.502979 162Ap 4.524990 163Ap 4.561858 85App 4.595430 164Ap 4.615826 165Ap 4.674211 86App 4.697833 166Ap 4.704134 167Ap 4.706763 87App 4.707382 88App 4.731352 89App 4.749760 168Ap 4.758866 169Ap 4.781019 90App 4.788975 91App 4.811528 170Ap 4.827812 171Ap 4.831593 172Ap 4.857224 92App 4.882285 173Ap 4.885818 93App 4.894924 174Ap 4.902219 94App 4.927006 95App 4.945767 175Ap 4.949976 96App 4.967026 176Ap 4.975725 97App 4.981639 177Ap 4.997555 98App 5.004542 178Ap 5.011333 99App 5.018175 179Ap 5.052273 180Ap 5.066267 181Ap 5.101343 182Ap 5.124007 100App 5.129030 183Ap 5.141571 101App 5.145411 184Ap 5.207754 185Ap 5.215700 186Ap 5.235329 102App 5.235854 187Ap 5.290212 188Ap 5.294931 103App 5.358258 189Ap 5.363726 190Ap 5.410871 191Ap 5.444979 192Ap 5.525191 193Ap 5.533689 104App 5.554567 194Ap 5.555457 195Ap 5.600534 196Ap 5.605595 197Ap 5.668229 198Ap 5.744871 199Ap 5.850906 200Ap 5.900698 201Ap 5.919374 202Ap 5.983378 203Ap 6.008852 105App 6.040403 204Ap 6.119951 106App 6.151784 205Ap 6.266075 107App 6.287648 206Ap 6.289511 108App 6.376101 109App 6.424695 207Ap 6.431926 110App 6.512063 208Ap 6.525928 111App 6.530946 112App 6.582059 209Ap 6.607170 113App 6.659165 210Ap 6.687644 114App 6.819155 211Ap 6.824127 115App 6.849912 212Ap 6.862242 213Ap 7.000998 214Ap 7.042247 116App 7.127063 215Ap 7.196816 216Ap 7.203648 117App 7.256348 118App 7.350600 217Ap 7.359541 119App 7.411816 120App 7.450727 121App 7.470662 122App 7.479923 218Ap 7.526069 123App 7.576730 124App 7.620088 219Ap 7.662771 220Ap 7.724771 125App 7.823793 221Ap 7.890981 126App 7.958038 222Ap 8.014862 223Ap 8.031732 224Ap 8.120989 225Ap 8.161464 226Ap 8.238475 227Ap 8.404222 228Ap 8.449170 229Ap 8.738573 230Ap 8.770660 231Ap 8.899385 232Ap 8.906001 233Ap 9.021459 234Ap 9.478217 235Ap 9.524829 236Ap 9.570065 237Ap 9.666275 238Ap 9.867063 239Ap 9.927476 240Ap 11.548316 241Ap 11.731543 242Ap 14.997866 243Ap 15.065096 244Ap 15.421693 127App 35.501334 245Ap 35.529232 246Ap 35.675134 247Ap 43.958945 248Ap 67.447786 249Ap 67.630519 250Ap 94.747484 251Ap 94.857495 252Ap 95.323126 253Ap 119.006320 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74357683490319 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6428536692213811 Two-Electron Energy = 227.8992768343182149 Total Energy = -296.7435768349031378 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: 208.1465 Y: -17.6288 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -216.4737 Y: 18.3338 Z: 0.0000 Dipole Moment: [e a0] X: -8.3272 Y: 0.7050 Z: 0.0000 Total: 8.3570 Dipole Moment: [D] X: -21.1657 Y: 1.7921 Z: 0.0000 Total: 21.2414 *** tstop() called on g1 at Wed Mar 13 12:50:48 2019 Module time: user time = 85.31 seconds = 1.42 minutes system time = 0.32 seconds = 0.01 minutes total time = 44 seconds = 0.73 minutes Total time: user time = 2389.13 seconds = 39.82 minutes system time = 19.99 seconds = 0.33 minutes total time = 833 seconds = 13.88 minutes *** tstart() called on g1 *** at Wed Mar 13 12:50:48 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435768349031946 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2123423709107454 [Eh] Opposite-Spin Energy = -0.3822672142983209 [Eh] Correlation Energy = -0.5946095852090663 [Eh] Total Energy = -297.3381864201122653 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0707807903035818 [Eh] SCS Opposite-Spin Energy = -0.4587206571579850 [Eh] SCS Correlation Energy = -0.5295014474615668 [Eh] SCS Total Energy = -297.2730782823647360 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:50:53 2019 Module time: user time = 9.64 seconds = 0.16 minutes system time = 0.26 seconds = 0.00 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2398.77 seconds = 39.98 minutes system time = 20.25 seconds = 0.34 minutes total time = 838 seconds = 13.97 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33818642011227) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:50:53 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: cs Full point group: Cs 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) 4.405855074285 -0.373149852573 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13226 B = 0.00665 C = 0.00634 [cm^-1] Rotational constants: A = 3965.07223 B = 199.33250 C = 190.02719 [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' 97 97 0 0 0 0 A" 39 39 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 2.7792144804E-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: -241.09091022943579 -2.41091e+02 8.26808e-02 @DF-RHF iter 1: -243.22974018082587 -2.13883e+00 1.03478e-02 @DF-RHF iter 2: -243.36121560360476 -1.31475e-01 4.35052e-03 DIIS @DF-RHF iter 3: -243.38512602550162 -2.39104e-02 1.01181e-03 DIIS @DF-RHF iter 4: -243.38739480727060 -2.26878e-03 2.55755e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38757138864736 -1.76581e-04 8.38705e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38757139049309 -1.84573e-09 4.52323e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793843 2Ap -15.792246 3Ap -15.791993 4Ap -11.601098 5Ap -11.447519 6Ap -1.525450 7Ap -1.389831 8Ap -1.375724 9Ap -1.136063 10Ap -1.037877 11Ap -0.979964 12Ap -0.940646 13Ap -0.865174 14Ap -0.861591 1App -0.827946 15Ap -0.801267 2App -0.746790 16Ap -0.727885 3App -0.623847 4App -0.594391 Virtual: 17Ap -0.030163 5App 0.006665 18Ap 0.007945 19Ap 0.024001 20Ap 0.046725 21Ap 0.075550 22Ap 0.094794 23Ap 0.111707 6App 0.116517 24Ap 0.121351 7App 0.138329 25Ap 0.166889 26Ap 0.179003 27Ap 0.222995 28Ap 0.275549 29Ap 0.316717 30Ap 0.333467 31Ap 0.371648 8App 0.470536 32Ap 0.496578 33Ap 0.521509 9App 0.533849 34Ap 0.544725 35Ap 0.568202 36Ap 0.576012 37Ap 0.697084 38Ap 0.711716 10App 0.723519 39Ap 0.725818 40Ap 0.742132 41Ap 0.775736 42Ap 0.817649 11App 0.817679 12App 0.839123 43Ap 0.855571 44Ap 0.878194 45Ap 0.895632 13App 0.921944 46Ap 0.928392 47Ap 0.941143 14App 0.951481 48Ap 0.953274 15App 0.953734 49Ap 0.979123 16App 1.057069 50Ap 1.066607 51Ap 1.092636 52Ap 1.098110 53Ap 1.120351 54Ap 1.194198 17App 1.221746 55Ap 1.250920 18App 1.288483 19App 1.300207 56Ap 1.302282 20App 1.378116 21App 1.398651 57Ap 1.409177 58Ap 1.437358 59Ap 1.523466 22App 1.618355 23App 1.666807 60Ap 1.745348 61Ap 1.790651 24App 1.849615 62Ap 1.885149 25App 1.891314 63Ap 1.931901 26App 1.939930 64Ap 1.952446 65Ap 1.976499 66Ap 2.001428 67Ap 2.013341 27App 2.066109 68Ap 2.099077 69Ap 2.113261 70Ap 2.165092 71Ap 2.272217 72Ap 2.333008 73Ap 2.417299 28App 2.423822 74Ap 2.433775 75Ap 2.502089 76Ap 2.580051 29App 2.595525 77Ap 2.637195 30App 2.652970 31App 2.686303 32App 2.778512 78Ap 2.805650 33App 2.927583 34App 2.973049 79Ap 3.070783 35App 3.115654 80Ap 3.138515 81Ap 3.175581 82Ap 3.182501 83Ap 3.261015 84Ap 3.342019 85Ap 3.389373 86Ap 3.440019 87Ap 3.811328 88Ap 3.876688 36App 7.702276 89Ap 7.718172 90Ap 7.762519 91Ap 9.184650 37App 10.132149 38App 10.132992 92Ap 10.133180 93Ap 10.142964 94Ap 10.234836 39App 53.918978 95Ap 53.986736 96Ap 54.194828 97Ap 128.448948 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38757139049309 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9389190099426514 Two-Electron Energy = 266.1083157351221757 Total Energy = -243.3875713904931217 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 4.405855074285 -0.373149852573 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13226 B = 0.00665 C = 0.00634 [cm^-1] Rotational constants: A = 3965.07223 B = 199.33250 C = 190.02719 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1837515099E-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: -243.52187313304000 -2.43522e+02 1.33812e-02 @DF-RHF iter 1: -243.66291483638884 -1.41042e-01 4.22750e-04 @DF-RHF iter 2: -243.66384647851007 -9.31642e-04 7.48025e-05 DIIS @DF-RHF iter 3: -243.66390970992830 -6.32314e-05 2.75834e-05 DIIS @DF-RHF iter 4: -243.66391913459313 -9.42466e-06 7.06674e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66392014573623 -1.01114e-06 1.52944e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66392014573651 -2.84217e-13 9.22289e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789510 2Ap -15.789431 3Ap -15.787251 4Ap -11.595732 5Ap -11.440127 6Ap -1.535203 7Ap -1.400465 8Ap -1.387147 9Ap -1.142971 10Ap -1.041995 11Ap -0.976962 12Ap -0.938346 13Ap -0.861699 14Ap -0.858976 1App -0.826238 15Ap -0.797589 2App -0.745550 16Ap -0.727183 3App -0.622280 4App -0.592860 Virtual: 17Ap -0.084364 18Ap -0.058706 19Ap -0.056661 5App -0.047883 20Ap -0.033332 21Ap -0.029903 22Ap -0.011513 6App -0.011025 23Ap -0.009423 24Ap 0.014625 7App 0.019867 25Ap 0.039355 26Ap 0.045016 27Ap 0.050094 8App 0.051920 28Ap 0.060390 9App 0.062233 10App 0.063941 29Ap 0.074835 30Ap 0.092413 31Ap 0.098514 11App 0.101641 12App 0.114468 32Ap 0.120091 13App 0.125387 33Ap 0.126372 34Ap 0.133592 35Ap 0.135166 14App 0.147084 36Ap 0.152598 37Ap 0.157504 38Ap 0.167618 15App 0.177151 39Ap 0.180604 16App 0.186333 40Ap 0.197599 41Ap 0.203105 42Ap 0.211497 17App 0.218998 43Ap 0.225530 18App 0.229686 44Ap 0.234134 45Ap 0.240317 46Ap 0.256166 19App 0.256948 47Ap 0.259161 48Ap 0.274866 49Ap 0.285144 20App 0.287569 50Ap 0.297824 51Ap 0.302477 52Ap 0.319620 21App 0.324308 53Ap 0.328861 22App 0.330696 23App 0.338513 54Ap 0.339269 55Ap 0.361009 56Ap 0.366202 57Ap 0.380675 58Ap 0.392745 59Ap 0.403480 24App 0.410804 60Ap 0.415134 25App 0.415683 61Ap 0.425186 62Ap 0.434649 26App 0.443910 63Ap 0.451298 64Ap 0.454494 65Ap 0.476371 66Ap 0.480145 27App 0.480449 67Ap 0.510365 68Ap 0.522539 28App 0.532792 69Ap 0.543487 29App 0.552919 70Ap 0.562224 30App 0.563662 71Ap 0.569219 31App 0.571697 72Ap 0.587103 32App 0.590834 33App 0.612927 73Ap 0.617693 34App 0.635122 74Ap 0.635151 75Ap 0.639300 76Ap 0.664501 35App 0.665785 77Ap 0.674972 78Ap 0.702754 79Ap 0.716682 80Ap 0.738367 36App 0.741161 81Ap 0.754957 82Ap 0.761092 37App 0.780075 83Ap 0.781693 38App 0.787400 84Ap 0.789018 85Ap 0.812879 86Ap 0.818570 87Ap 0.857956 88Ap 0.860684 89Ap 0.895213 90Ap 0.901684 39App 0.927860 91Ap 0.959940 40App 0.961525 92Ap 0.981111 93Ap 0.994100 41App 0.998580 94Ap 1.003632 95Ap 1.030229 96Ap 1.035406 97Ap 1.051685 42App 1.058672 43App 1.066681 98Ap 1.085220 44App 1.089347 99Ap 1.128274 45App 1.129163 100Ap 1.150549 101Ap 1.173650 46App 1.174655 47App 1.205040 102Ap 1.208756 103Ap 1.234922 48App 1.252173 104Ap 1.279535 49App 1.296732 105Ap 1.298625 106Ap 1.302208 107Ap 1.338362 108Ap 1.369771 50App 1.378566 109Ap 1.379222 110Ap 1.425795 111Ap 1.458037 112Ap 1.466589 113Ap 1.487682 51App 1.507124 114Ap 1.539136 52App 1.553622 115Ap 1.568192 116Ap 1.600669 117Ap 1.620103 53App 1.641772 118Ap 1.643357 119Ap 1.673886 54App 1.678350 55App 1.722188 120Ap 1.737689 56App 1.833884 57App 1.845979 121Ap 1.846524 122Ap 1.851015 58App 1.852469 59App 1.859645 123Ap 1.865724 60App 1.895380 124Ap 1.897236 125Ap 1.908520 61App 1.914608 126Ap 1.941328 127Ap 1.953479 128Ap 1.963117 62App 1.979461 129Ap 1.994301 130Ap 2.008282 131Ap 2.020708 132Ap 2.028800 133Ap 2.091509 134Ap 2.117266 63App 2.164167 64App 2.182919 135Ap 2.200294 65App 2.229196 136Ap 2.267473 137Ap 2.278658 138Ap 2.337063 139Ap 2.342697 140Ap 2.391362 141Ap 2.411590 142Ap 2.483167 66App 2.550342 143Ap 2.564221 67App 2.610756 144Ap 2.666952 68App 2.692138 145Ap 2.759025 146Ap 2.806910 147Ap 2.842489 148Ap 2.884675 69App 2.885411 149Ap 2.932405 150Ap 2.958631 70App 2.992412 71App 3.003609 151Ap 3.027428 152Ap 3.038116 153Ap 3.052686 72App 3.066711 154Ap 3.067285 73App 3.145027 74App 3.159169 155Ap 3.177633 75App 3.186282 156Ap 3.220393 157Ap 3.258579 158Ap 3.282461 76App 3.283906 159Ap 3.289013 77App 3.298945 78App 3.304006 160Ap 3.321148 79App 3.331253 161Ap 3.349683 80App 3.352991 162Ap 3.368322 163Ap 3.420027 164Ap 3.443868 165Ap 3.481040 81App 3.487094 82App 3.522048 166Ap 3.555854 167Ap 3.577038 168Ap 3.590064 83App 3.595343 84App 3.629283 169Ap 3.652310 85App 3.660922 170Ap 3.669761 171Ap 3.697481 86App 3.736658 172Ap 3.752885 173Ap 3.806202 87App 3.823986 174Ap 3.877859 88App 3.902359 89App 3.933098 175Ap 3.935878 176Ap 3.944839 90App 4.019655 177Ap 4.033949 91App 4.043221 178Ap 4.055812 179Ap 4.099156 92App 4.125620 180Ap 4.144938 93App 4.179939 181Ap 4.203977 94App 4.206421 95App 4.217828 182Ap 4.232820 183Ap 4.236864 96App 4.239449 184Ap 4.272912 97App 4.288187 185Ap 4.293492 186Ap 4.322176 98App 4.350886 187Ap 4.358544 99App 4.389576 188Ap 4.430506 189Ap 4.444633 100App 4.457890 190Ap 4.477095 191Ap 4.511245 192Ap 4.538261 193Ap 4.574905 194Ap 4.586954 195Ap 4.610883 196Ap 4.635009 101App 4.672023 197Ap 4.726400 198Ap 4.822621 199Ap 4.880445 200Ap 4.923734 201Ap 4.941424 202Ap 4.949065 102App 4.967341 103App 4.980999 104App 5.020903 203Ap 5.022028 204Ap 5.035484 105App 5.055088 106App 5.074538 205Ap 5.122558 107App 5.146473 108App 5.202311 206Ap 5.245433 109App 5.273098 207Ap 5.280296 208Ap 5.339845 209Ap 5.387806 110App 5.393350 111App 5.406573 210Ap 5.460203 211Ap 5.503866 112App 5.515890 212Ap 5.560043 113App 5.572510 213Ap 5.574085 114App 5.612511 214Ap 5.637456 215Ap 5.677690 115App 5.744209 216Ap 5.788452 116App 5.795428 217Ap 5.823001 117App 5.852972 118App 5.867286 218Ap 5.897722 219Ap 5.942021 220Ap 5.997306 119App 6.012860 221Ap 6.044451 120App 6.085589 222Ap 6.110406 223Ap 6.150343 224Ap 6.172618 225Ap 6.321657 226Ap 6.443128 227Ap 6.606853 228Ap 6.739759 229Ap 6.824274 230Ap 6.978988 231Ap 7.060078 232Ap 7.143010 233Ap 7.166731 234Ap 7.325540 121App 10.012563 235Ap 10.044677 122App 10.066817 236Ap 10.067906 123App 10.068251 237Ap 10.080336 124App 10.084761 238Ap 10.105690 239Ap 10.109279 240Ap 10.275910 125App 12.547361 241Ap 12.562919 126App 12.574605 242Ap 12.634540 243Ap 12.654712 244Ap 17.109833 245Ap 24.429344 246Ap 24.740058 247Ap 34.022415 248Ap 34.096294 249Ap 34.550708 127App 84.002846 250Ap 84.035566 251Ap 84.202382 252Ap 88.335108 253Ap 289.065587 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66392014573651 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4988742983957763 Two-Electron Energy = 266.3919222683319390 Total Energy = -243.6639201457364834 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: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0097 Y: 0.5629 Z: 0.0000 Total: 0.5629 Dipole Moment: [D] X: 0.0248 Y: 1.4306 Z: 0.0000 Total: 1.4308 *** tstop() called on g1 at Wed Mar 13 12:51:26 2019 Module time: user time = 94.10 seconds = 1.57 minutes system time = 0.52 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 2492.87 seconds = 41.55 minutes system time = 20.77 seconds = 0.35 minutes total time = 871 seconds = 14.52 minutes *** tstart() called on g1 *** at Wed Mar 13 12:51:26 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6639201457365118 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393077595760622 [Eh] Opposite-Spin Energy = -0.8068405108227424 [Eh] Correlation Energy = -1.0461482703988045 [Eh] Total Energy = -244.7100684161353286 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797692531920207 [Eh] SCS Opposite-Spin Energy = -0.9682086129872909 [Eh] SCS Correlation Energy = -1.0479778661793115 [Eh] SCS Total Energy = -244.7118980119158209 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:51:30 2019 Module time: user time = 10.82 seconds = 0.18 minutes system time = 0.32 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2503.69 seconds = 41.73 minutes system time = 21.09 seconds = 0.35 minutes total time = 875 seconds = 14.58 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71006841613533) ==> 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 12:51:30 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: cs Full point group: Cs 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 4.405855074285 -0.373149852573 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13226 B = 0.00665 C = 0.00634 [cm^-1] Rotational constants: A = 3965.07223 B = 199.33250 C = 190.02719 [MHz] Nuclear repulsion = 313.216662795005675 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' 97 97 0 0 0 0 A" 39 39 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 2.7792144804E-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: -288.41697561872832 -2.88417e+02 2.59347e-01 @DF-RHF iter 1: -429.43842415093656 -1.41021e+02 2.50916e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -419.58333437577892 9.85509e+00 2.09736e-01 DIIS @DF-RHF iter 3: -507.70462681828650 -8.81213e+01 1.12076e-01 DIIS @DF-RHF iter 4: -445.25832116406946 6.24463e+01 1.08354e-01 DIIS @DF-RHF iter 5: -521.56512425823280 -7.63068e+01 6.23879e-02 DIIS @DF-RHF iter 6: -539.90967213745193 -1.83445e+01 1.35875e-02 DIIS @DF-RHF iter 7: -540.20231950891093 -2.92647e-01 5.95737e-03 DIIS @DF-RHF iter 8: -540.24320905231775 -4.08895e-02 1.53399e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.24822463744579 -5.01559e-03 3.05636e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.24822693569013 -2.29824e-06 1.43595e-08 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.24822693569104 -9.09495e-13 7.62448e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.677608 2Ap -15.658485 3Ap -15.643364 4Ap -11.469249 5Ap -11.323852 6Ap -7.579368 7Ap -5.428856 8Ap -5.427442 1App -5.426912 9Ap -2.122578 10Ap -2.122197 2App -2.121642 3App -2.120218 11Ap -2.120179 12Ap -1.394593 13Ap -1.254901 14Ap -1.249294 15Ap -1.006984 16Ap -0.909788 17Ap -0.849614 18Ap -0.812650 19Ap -0.740528 20Ap -0.734638 21Ap -0.721260 4App -0.698110 22Ap -0.666742 5App -0.624465 23Ap -0.600157 6App -0.503622 7App -0.455183 24Ap -0.252641 25Ap -0.244297 8App -0.242447 Virtual: 26Ap 0.099758 27Ap 0.133692 9App 0.134721 28Ap 0.171285 29Ap 0.197004 30Ap 0.215281 10App 0.224962 31Ap 0.235195 32Ap 0.261216 33Ap 0.338437 34Ap 0.347528 35Ap 0.443004 36Ap 0.454493 37Ap 0.493849 38Ap 0.571995 11App 0.594414 39Ap 0.617270 40Ap 0.649006 12App 0.659188 41Ap 0.673078 42Ap 0.686156 13App 0.688100 43Ap 0.701324 44Ap 0.705195 45Ap 0.716810 14App 0.746862 46Ap 0.749667 15App 0.751826 47Ap 0.752260 48Ap 0.813835 49Ap 0.827415 16App 0.841189 50Ap 0.858265 51Ap 0.877765 52Ap 0.888340 53Ap 0.901407 17App 0.936764 18App 0.967406 54Ap 0.972548 55Ap 1.017186 56Ap 1.046462 19App 1.069325 57Ap 1.076844 58Ap 1.194838 59Ap 1.240889 60Ap 1.292203 61Ap 1.328935 20App 1.352566 21App 1.405739 22App 1.429489 62Ap 1.434474 23App 1.507207 24App 1.535095 63Ap 1.541241 64Ap 1.561639 65Ap 1.653610 25App 1.737364 26App 1.803734 66Ap 1.866867 67Ap 1.917179 27App 1.973159 68Ap 2.011765 28App 2.015714 69Ap 2.053241 29App 2.066061 70Ap 2.081882 71Ap 2.107784 72Ap 2.134096 73Ap 2.137420 30App 2.196917 74Ap 2.226482 75Ap 2.257751 76Ap 2.295866 77Ap 2.405218 78Ap 2.469252 79Ap 2.549104 80Ap 2.551571 31App 2.554615 81Ap 2.628018 82Ap 2.713379 32App 2.727762 83Ap 2.765331 33App 2.780728 34App 2.808724 35App 2.911680 84Ap 2.931204 36App 3.055148 37App 3.105288 85Ap 3.199163 38App 3.241251 86Ap 3.269666 87Ap 3.307608 88Ap 3.314004 89Ap 3.389995 90Ap 3.470201 91Ap 3.513953 92Ap 3.579883 93Ap 3.948655 94Ap 4.004754 39App 19.286954 95Ap 19.325260 96Ap 19.441438 97Ap 56.589761 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.24822693569104 => Energetics <= Nuclear Repulsion Energy = 313.2166627950056750 One-Electron Energy = -1470.5220471547156649 Two-Electron Energy = 617.0571574240188966 Total Energy = -540.2482269356910365 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.405855074285 -0.373149852573 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13226 B = 0.00665 C = 0.00634 [cm^-1] Rotational constants: A = 3965.07223 B = 199.33250 C = 190.02719 [MHz] Nuclear repulsion = 313.216662795005675 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.1837515099E-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: -540.38716566028745 -5.40387e+02 1.34356e-02 @DF-RHF iter 1: -540.53728269013754 -1.50117e-01 4.45301e-04 @DF-RHF iter 2: -540.53887225910012 -1.58957e-03 8.80816e-05 DIIS @DF-RHF iter 3: -540.53901193447780 -1.39675e-04 3.60814e-05 DIIS @DF-RHF iter 4: -540.53903206100472 -2.01265e-05 1.04261e-05 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.53903593544544 -3.87444e-06 9.66694e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.53903593544692 -1.47793e-12 1.06442e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.672904 2Ap -15.654944 3Ap -15.642876 4Ap -11.464540 5Ap -11.316512 6Ap -7.597230 7Ap -5.445848 8Ap -5.445321 1App -5.445094 9Ap -2.139906 10Ap -2.139724 2App -2.139451 3App -2.138840 11Ap -2.138822 12Ap -1.405148 13Ap -1.266672 14Ap -1.261154 15Ap -1.014440 16Ap -0.914148 17Ap -0.847750 18Ap -0.810874 19Ap -0.746987 20Ap -0.734789 21Ap -0.725907 4App -0.696970 22Ap -0.663987 5App -0.622963 23Ap -0.599693 6App -0.501798 7App -0.454925 24Ap -0.267367 25Ap -0.258857 8App -0.256885 Virtual: 26Ap 0.019603 27Ap 0.048711 28Ap 0.068765 9App 0.086978 29Ap 0.087872 30Ap 0.091551 31Ap 0.100938 10App 0.109494 11App 0.117504 32Ap 0.118035 33Ap 0.132862 34Ap 0.156673 12App 0.163232 35Ap 0.165179 36Ap 0.177109 13App 0.183679 37Ap 0.191210 14App 0.200102 38Ap 0.209325 15App 0.214137 39Ap 0.221493 40Ap 0.237487 16App 0.237567 41Ap 0.250402 42Ap 0.254668 43Ap 0.260680 17App 0.262217 44Ap 0.272744 45Ap 0.281918 46Ap 0.289372 18App 0.293683 47Ap 0.304392 19App 0.305300 48Ap 0.311120 49Ap 0.325590 50Ap 0.330208 20App 0.333856 51Ap 0.344402 21App 0.347320 52Ap 0.359797 53Ap 0.360708 22App 0.368086 54Ap 0.372341 55Ap 0.385264 23App 0.394166 56Ap 0.398093 57Ap 0.411811 58Ap 0.413178 24App 0.431408 59Ap 0.439328 25App 0.439961 60Ap 0.443284 26App 0.453794 27App 0.458828 61Ap 0.462464 62Ap 0.471014 63Ap 0.481292 64Ap 0.493726 65Ap 0.501999 66Ap 0.517076 28App 0.521329 67Ap 0.522785 29App 0.533831 68Ap 0.536007 69Ap 0.538151 30App 0.555697 70Ap 0.560196 71Ap 0.568165 72Ap 0.578239 73Ap 0.588343 74Ap 0.594922 31App 0.597499 32App 0.602012 75Ap 0.605585 76Ap 0.622934 33App 0.632206 34App 0.653922 77Ap 0.659966 78Ap 0.667480 79Ap 0.680078 35App 0.685756 80Ap 0.688821 36App 0.706466 81Ap 0.717453 82Ap 0.732309 37App 0.737938 83Ap 0.761042 38App 0.782547 84Ap 0.802558 85Ap 0.807935 86Ap 0.841784 87Ap 0.849439 39App 0.860620 88Ap 0.882193 89Ap 0.890192 40App 0.896773 90Ap 0.901841 41App 0.914559 91Ap 0.918174 92Ap 0.935498 93Ap 0.966079 94Ap 0.974017 95Ap 1.015834 96Ap 1.030323 42App 1.046617 97Ap 1.072197 98Ap 1.080700 43App 1.082505 99Ap 1.106649 100Ap 1.114953 44App 1.120960 101Ap 1.140323 102Ap 1.148948 103Ap 1.170796 45App 1.179401 46App 1.186196 104Ap 1.195986 105Ap 1.220545 47App 1.224230 106Ap 1.227352 48App 1.246193 107Ap 1.255710 49App 1.258052 108Ap 1.258945 50App 1.261297 109Ap 1.283691 51App 1.288894 110Ap 1.298387 52App 1.315403 111Ap 1.322871 53App 1.330101 112Ap 1.331916 113Ap 1.343442 54App 1.382022 114Ap 1.416572 115Ap 1.420456 55App 1.437306 116Ap 1.446392 117Ap 1.484564 118Ap 1.497828 119Ap 1.503247 56App 1.508435 120Ap 1.556801 121Ap 1.574059 57App 1.575673 122Ap 1.584064 123Ap 1.621089 124Ap 1.626768 58App 1.632867 125Ap 1.670354 59App 1.678045 126Ap 1.691669 127Ap 1.727780 128Ap 1.741094 60App 1.762075 129Ap 1.765789 130Ap 1.805252 61App 1.809874 131Ap 1.843119 62App 1.849457 132Ap 1.891484 63App 1.903528 133Ap 1.922621 64App 1.929796 134Ap 1.979203 65App 1.984072 135Ap 2.013402 66App 2.021118 136Ap 2.049264 137Ap 2.072900 138Ap 2.108897 67App 2.112293 139Ap 2.123128 140Ap 2.134334 141Ap 2.147882 142Ap 2.205043 143Ap 2.239667 68App 2.313516 144Ap 2.399545 145Ap 2.451876 146Ap 2.518044 147Ap 2.537755 148Ap 2.592790 69App 2.673154 149Ap 2.699280 70App 2.733908 150Ap 2.788001 71App 2.827718 151Ap 2.878276 152Ap 2.927338 153Ap 2.965961 72App 3.007236 154Ap 3.010143 155Ap 3.062171 156Ap 3.082823 73App 3.114231 74App 3.129092 157Ap 3.136169 158Ap 3.161804 159Ap 3.178792 75App 3.195942 160Ap 3.196131 76App 3.267424 77App 3.281845 161Ap 3.293343 78App 3.320163 162Ap 3.345222 163Ap 3.372382 164Ap 3.404342 79App 3.408694 165Ap 3.412776 80App 3.425708 81App 3.431963 166Ap 3.440822 82App 3.454444 167Ap 3.471248 83App 3.481110 168Ap 3.490487 169Ap 3.546988 170Ap 3.563213 84App 3.607241 171Ap 3.616128 85App 3.618385 172Ap 3.619540 86App 3.620031 173Ap 3.639299 87App 3.642260 88App 3.647938 174Ap 3.664559 175Ap 3.683528 176Ap 3.708609 177Ap 3.719392 89App 3.724358 178Ap 3.738503 90App 3.754350 91App 3.790216 179Ap 3.799216 180Ap 3.816806 181Ap 3.826434 92App 3.881622 182Ap 3.896656 183Ap 3.936369 93App 3.954459 184Ap 4.002685 94App 4.021977 185Ap 4.060868 95App 4.069833 186Ap 4.074756 96App 4.144970 187Ap 4.159517 97App 4.169590 188Ap 4.187568 189Ap 4.233036 98App 4.265576 190Ap 4.272277 99App 4.303075 100App 4.325394 191Ap 4.342179 192Ap 4.356777 101App 4.357985 102App 4.364415 193Ap 4.381182 194Ap 4.399876 103App 4.415799 195Ap 4.441255 104App 4.474862 196Ap 4.482119 105App 4.525698 197Ap 4.554038 198Ap 4.564397 106App 4.584377 199Ap 4.610510 200Ap 4.634111 201Ap 4.666123 202Ap 4.706373 203Ap 4.713581 204Ap 4.742605 205Ap 4.766733 107App 4.797731 206Ap 4.859907 207Ap 4.946546 208Ap 5.008656 209Ap 5.039737 210Ap 5.064478 211Ap 5.070440 212Ap 5.094878 108App 5.098245 109App 5.099447 110App 5.144129 213Ap 5.160159 214Ap 5.185334 111App 5.190829 112App 5.205140 215Ap 5.264593 113App 5.274196 114App 5.330980 216Ap 5.372576 217Ap 5.401586 115App 5.403661 218Ap 5.473312 219Ap 5.513520 116App 5.522487 117App 5.532972 220Ap 5.590236 221Ap 5.634718 118App 5.648660 222Ap 5.688405 119App 5.694960 223Ap 5.698789 120App 5.745842 224Ap 5.763394 225Ap 5.808822 121App 5.869169 226Ap 5.915504 122App 5.920384 227Ap 5.954392 123App 5.975093 124App 5.997610 228Ap 6.020306 229Ap 6.073575 230Ap 6.136170 125App 6.147159 231Ap 6.174697 126App 6.217752 232Ap 6.241647 233Ap 6.283638 234Ap 6.296475 235Ap 6.453968 236Ap 6.584238 237Ap 6.739823 238Ap 6.867547 239Ap 6.955442 240Ap 7.110479 241Ap 7.189239 242Ap 7.283608 243Ap 7.292016 244Ap 7.459301 245Ap 24.560132 246Ap 24.863936 247Ap 34.144968 248Ap 34.234157 249Ap 34.683575 127App 35.368995 250Ap 35.396812 251Ap 35.543373 252Ap 43.826460 253Ap 118.873736 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.53903593544692 => Energetics <= Nuclear Repulsion Energy = 313.2166627950056750 One-Electron Energy = -1470.6447508548853875 Two-Electron Energy = 616.8890521244327374 Total Energy = -540.5390359354469183 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: 208.1465 Y: -17.6288 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -214.8909 Y: 18.7204 Z: 0.0000 Dipole Moment: [e a0] X: -6.7445 Y: 1.0916 Z: 0.0000 Total: 6.8322 Dipole Moment: [D] X: -17.1427 Y: 2.7747 Z: 0.0000 Total: 17.3658 *** tstop() called on g1 at Wed Mar 13 12:52:03 2019 Module time: user time = 106.99 seconds = 1.78 minutes system time = 1.08 seconds = 0.02 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 2610.69 seconds = 43.51 minutes system time = 22.17 seconds = 0.37 minutes total time = 908 seconds = 15.13 minutes *** tstart() called on g1 *** at Wed Mar 13 12:52:03 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5390359354469183 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4560338843516696 [Eh] Opposite-Spin Energy = -1.1936862589343635 [Eh] Correlation Energy = -1.6497201432860331 [Eh] Total Energy = -542.1887560787329221 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1520112947838899 [Eh] SCS Opposite-Spin Energy = -1.4324235107212362 [Eh] SCS Correlation Energy = -1.5844348055051261 [Eh] SCS Total Energy = -542.1234707409520297 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:52:09 2019 Module time: user time = 13.70 seconds = 0.23 minutes system time = 0.43 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 2624.39 seconds = 43.74 minutes system time = 22.60 seconds = 0.38 minutes total time = 914 seconds = 15.23 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.18875607873292) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.048254836248 0.000000000000 0.000000000000 2 -542.188756078733 -88.165864421365 -88.165864421365 => 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 -88.165864 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 12:52:09 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: cs Full point group: Cs 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 4.505627114074 -0.366401513779 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13220 B = 0.00637 C = 0.00608 [cm^-1] Rotational constants: A = 3963.34019 B = 190.88910 C = 182.33484 [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' 97 97 0 0 0 0 A" 39 39 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 2.7794994959E-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: -30.96810586096322 -3.09681e+01 2.53470e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -168.48838912436628 -1.37520e+02 2.72189e-01 @DF-RHF iter 2: -290.09901542134617 -1.21611e+02 1.55520e-01 DIIS @DF-RHF iter 3: -295.22485600560975 -5.12584e+00 3.19637e-02 DIIS @DF-RHF iter 4: -296.67829830321313 -1.45344e+00 7.85490e-03 DIIS @DF-RHF iter 5: -296.72408947446689 -4.57912e-02 1.42772e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72680211941542 -2.71264e-03 2.12725e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72680449859365 -2.37918e-06 3.62836e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72680449860144 -7.78755e-12 1.86066e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.437840 2Ap -5.286355 3Ap -5.286191 1App -5.286085 4Ap -1.979898 5Ap -1.979871 2App -1.979767 3App -1.979588 6Ap -1.979574 7Ap -0.584431 4App -0.105969 8Ap -0.105719 9Ap -0.104946 Virtual: 10Ap 0.186631 11Ap 0.232873 12Ap 0.275826 13Ap 0.328206 5App 0.332074 14Ap 0.347178 15Ap 0.403664 16Ap 0.427241 17Ap 0.460527 6App 0.496134 18Ap 0.511412 19Ap 0.577727 20Ap 0.614174 7App 0.632397 21Ap 0.642491 22Ap 0.687350 8App 0.710056 23Ap 0.716255 24Ap 0.759697 25Ap 0.792764 9App 0.801758 10App 0.822500 26Ap 0.834394 27Ap 0.854717 28Ap 0.879164 29Ap 0.887361 11App 0.888927 12App 0.889205 30Ap 0.893061 31Ap 0.906129 13App 0.969329 32Ap 0.995360 33Ap 1.035478 34Ap 1.083913 35Ap 1.184533 36Ap 1.202502 37Ap 1.244784 38Ap 1.340933 39Ap 1.394371 14App 1.626304 40Ap 1.688816 41Ap 1.762362 42Ap 1.790102 43Ap 1.836393 44Ap 1.867493 45Ap 1.906147 46Ap 1.984522 15App 2.052182 47Ap 2.058503 16App 2.122113 17App 2.157996 48Ap 2.162710 49Ap 2.221981 18App 2.255988 50Ap 2.277456 19App 2.290297 51Ap 2.323476 20App 2.359859 21App 2.374632 52Ap 2.380968 53Ap 2.425131 54Ap 2.451608 55Ap 2.491349 22App 2.494163 56Ap 2.551210 23App 2.563156 57Ap 2.694187 58Ap 2.738401 59Ap 2.759607 24App 2.788440 60Ap 2.810010 25App 2.949351 61Ap 2.954364 26App 2.959342 62Ap 3.034181 63Ap 3.077517 64Ap 3.149041 27App 3.232636 65Ap 3.239449 66Ap 3.257153 67Ap 3.318957 68Ap 3.369797 69Ap 3.473273 70Ap 3.537658 28App 3.560919 71Ap 3.607732 72Ap 3.713579 73Ap 3.994613 29App 4.005940 30App 4.032644 31App 4.105044 32App 4.149521 33App 4.163071 34App 4.205714 35App 4.337449 74Ap 4.346978 75Ap 4.384817 36App 4.447720 76Ap 4.455949 37App 4.483027 77Ap 4.542133 78Ap 4.712397 79Ap 4.854583 80Ap 4.975909 81Ap 5.082712 82Ap 5.135101 38App 5.277531 83Ap 5.312994 84Ap 5.504820 85Ap 5.944910 86Ap 6.263902 87Ap 6.300763 88Ap 6.387592 89Ap 6.440816 39App 19.426813 90Ap 19.459418 91Ap 19.536251 92Ap 19.584026 93Ap 19.780826 94Ap 26.791769 95Ap 26.911786 96Ap 27.002590 97Ap 56.722553 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72680449860144 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2611378773544857 Two-Electron Energy = 228.5343333787530469 Total Energy = -296.7268044986014388 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.505627114074 -0.366401513779 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13220 B = 0.00637 C = 0.00608 [cm^-1] Rotational constants: A = 3963.34019 B = 190.88910 C = 182.33484 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.2032021238E-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: -296.73128818924778 -2.96731e+02 1.17193e-03 @DF-RHF iter 1: -296.74242864240205 -1.11405e-02 1.56946e-04 @DF-RHF iter 2: -296.74343649687529 -1.00785e-03 4.92318e-05 DIIS @DF-RHF iter 3: -296.74357368731501 -1.37190e-04 1.33288e-05 DIIS @DF-RHF iter 4: -296.74357801575570 -4.32844e-06 4.46847e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74357872793911 -7.12183e-07 3.23329e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74357872793888 2.27374e-13 2.82655e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464600 2Ap -5.312786 1App -5.312784 3Ap -5.312782 4Ap -2.006686 5Ap -2.006684 2App -2.006684 6Ap -2.006678 3App -2.006677 7Ap -0.607676 4App -0.126078 8Ap -0.126056 9Ap -0.126030 Virtual: 10Ap 0.128569 11Ap 0.158064 12Ap 0.179510 5App 0.182351 13Ap 0.184247 14Ap 0.189220 15Ap 0.216522 6App 0.221875 16Ap 0.238773 17Ap 0.248570 18Ap 0.261918 7App 0.266368 19Ap 0.289424 20Ap 0.304889 8App 0.306800 21Ap 0.318719 22Ap 0.323342 23Ap 0.329675 9App 0.331046 10App 0.341147 24Ap 0.351738 11App 0.368703 25Ap 0.373690 12App 0.374432 26Ap 0.382962 27Ap 0.385899 28Ap 0.391466 29Ap 0.397589 30Ap 0.418087 13App 0.424918 31Ap 0.428704 14App 0.434106 32Ap 0.436979 33Ap 0.451221 15App 0.456034 34Ap 0.466606 35Ap 0.481704 16App 0.484824 36Ap 0.494684 37Ap 0.505531 17App 0.506776 38Ap 0.517312 18App 0.537252 39Ap 0.544716 40Ap 0.550116 19App 0.553599 41Ap 0.568515 42Ap 0.571623 20App 0.578670 21App 0.584942 43Ap 0.586938 44Ap 0.603047 45Ap 0.606711 22App 0.619996 46Ap 0.628004 47Ap 0.631558 48Ap 0.647368 49Ap 0.663648 50Ap 0.672265 23App 0.680367 51Ap 0.681276 24App 0.691069 52Ap 0.699516 25App 0.719980 53Ap 0.723848 54Ap 0.728723 26App 0.732111 55Ap 0.743298 27App 0.744498 28App 0.755110 56Ap 0.762907 29App 0.774236 57Ap 0.776677 58Ap 0.781697 30App 0.793480 59Ap 0.804366 60Ap 0.808497 61Ap 0.828396 31App 0.830850 62Ap 0.845772 63Ap 0.858889 64Ap 0.870016 65Ap 0.880435 66Ap 0.890634 67Ap 0.909772 32App 0.911318 33App 0.919903 68Ap 0.935583 69Ap 0.964507 34App 0.993868 70Ap 0.997607 71Ap 1.027803 35App 1.028048 72Ap 1.053426 73Ap 1.057418 74Ap 1.093780 75Ap 1.126000 76Ap 1.137657 36App 1.156011 77Ap 1.163047 78Ap 1.231513 79Ap 1.248343 80Ap 1.281400 37App 1.341904 81Ap 1.361296 82Ap 1.385000 38App 1.387168 83Ap 1.389288 39App 1.393660 84Ap 1.399030 85Ap 1.407607 40App 1.411673 41App 1.423783 86Ap 1.426673 42App 1.439016 87Ap 1.454203 88Ap 1.482501 43App 1.488689 89Ap 1.488847 44App 1.503137 90Ap 1.509501 91Ap 1.510897 45App 1.516921 92Ap 1.522960 46App 1.548510 93Ap 1.553156 94Ap 1.563510 95Ap 1.595900 47App 1.612592 96Ap 1.613087 97Ap 1.618290 48App 1.645621 98Ap 1.659148 99Ap 1.676468 49App 1.677316 100Ap 1.683263 50App 1.702045 51App 1.707590 101Ap 1.710770 102Ap 1.721212 103Ap 1.726617 52App 1.748293 104Ap 1.762253 105Ap 1.769954 106Ap 1.778280 107Ap 1.810556 53App 1.815015 54App 1.822954 108Ap 1.837017 109Ap 1.856759 110Ap 1.878863 55App 1.911096 111Ap 1.917558 112Ap 1.924397 113Ap 1.948442 56App 1.961433 114Ap 1.966228 115Ap 1.971057 57App 2.031989 116Ap 2.041865 58App 2.042516 117Ap 2.062560 59App 2.078803 118Ap 2.096847 119Ap 2.135594 120Ap 2.154881 121Ap 2.179670 60App 2.181169 122Ap 2.213516 123Ap 2.255915 61App 2.256809 62App 2.279115 124Ap 2.337527 125Ap 2.416857 126Ap 2.436714 63App 2.483225 64App 2.499612 127Ap 2.512377 128Ap 2.519539 129Ap 2.576489 130Ap 2.610250 131Ap 2.647124 65App 2.706511 132Ap 2.725165 66App 2.793397 133Ap 2.810992 134Ap 2.910831 135Ap 2.986649 136Ap 3.008654 137Ap 3.164140 138Ap 3.201404 139Ap 3.227252 140Ap 3.355651 141Ap 3.366455 142Ap 3.569377 143Ap 3.621134 67App 3.741486 68App 3.749706 144Ap 3.750457 69App 3.752416 145Ap 3.759907 70App 3.774399 146Ap 3.775428 147Ap 3.806598 71App 3.817112 72App 3.856947 148Ap 3.867049 73App 3.924084 74App 3.943571 149Ap 3.964049 75App 3.966184 76App 3.982321 150Ap 4.033228 151Ap 4.042935 77App 4.050875 152Ap 4.131388 78App 4.133453 79App 4.139637 153Ap 4.162350 154Ap 4.178588 155Ap 4.248783 156Ap 4.259004 80App 4.290273 157Ap 4.319573 81App 4.343786 158Ap 4.353708 159Ap 4.364997 160Ap 4.419806 82App 4.438833 161Ap 4.476487 83App 4.477960 84App 4.500096 162Ap 4.521582 163Ap 4.559495 85App 4.592514 164Ap 4.612041 165Ap 4.671182 86App 4.695278 166Ap 4.700274 167Ap 4.703973 87App 4.704788 88App 4.728858 89App 4.748072 168Ap 4.755353 169Ap 4.777770 90App 4.786533 91App 4.808845 170Ap 4.825241 171Ap 4.828365 172Ap 4.854178 92App 4.880646 173Ap 4.883407 93App 4.892953 174Ap 4.898746 94App 4.924785 95App 4.943233 175Ap 4.947946 96App 4.964518 176Ap 4.972693 97App 4.979442 177Ap 4.993438 98App 5.000738 178Ap 5.006696 99App 5.015548 179Ap 5.044321 180Ap 5.063390 181Ap 5.092720 182Ap 5.118334 100App 5.126436 183Ap 5.137809 101App 5.143306 184Ap 5.193486 185Ap 5.207075 186Ap 5.225454 102App 5.233063 187Ap 5.286480 188Ap 5.291984 103App 5.354202 189Ap 5.356284 190Ap 5.403341 191Ap 5.440720 192Ap 5.520563 193Ap 5.526294 104App 5.552099 194Ap 5.553037 195Ap 5.596733 196Ap 5.603281 197Ap 5.664767 198Ap 5.741613 199Ap 5.847117 200Ap 5.896982 201Ap 5.915393 202Ap 5.981030 203Ap 5.999674 105App 6.037950 204Ap 6.117849 106App 6.149283 205Ap 6.262897 107App 6.285466 206Ap 6.286028 108App 6.373585 109App 6.422453 207Ap 6.429142 110App 6.509383 208Ap 6.523627 111App 6.528887 112App 6.578959 209Ap 6.604901 113App 6.656347 210Ap 6.685021 114App 6.816239 211Ap 6.820736 115App 6.847553 212Ap 6.859511 213Ap 6.997579 214Ap 7.039081 116App 7.123956 215Ap 7.192421 216Ap 7.200164 117App 7.254090 118App 7.347960 217Ap 7.357495 119App 7.408557 120App 7.448176 121App 7.468158 122App 7.476821 218Ap 7.523175 123App 7.573730 124App 7.617689 219Ap 7.659270 220Ap 7.722583 125App 7.820630 221Ap 7.888549 126App 7.955909 222Ap 8.011464 223Ap 8.027317 224Ap 8.118031 225Ap 8.158785 226Ap 8.235990 227Ap 8.401379 228Ap 8.443975 229Ap 8.736086 230Ap 8.768712 231Ap 8.897239 232Ap 8.901895 233Ap 9.012446 234Ap 9.476461 235Ap 9.522665 236Ap 9.567807 237Ap 9.662210 238Ap 9.864370 239Ap 9.922970 240Ap 11.545835 241Ap 11.728908 242Ap 14.995504 243Ap 15.061556 244Ap 15.418886 127App 35.500778 245Ap 35.525010 246Ap 35.649944 247Ap 43.928267 248Ap 67.444405 249Ap 67.627605 250Ap 94.744854 251Ap 94.852901 252Ap 95.320049 253Ap 118.998454 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74357872793888 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6427551043059339 Two-Electron Energy = 227.8991763763670804 Total Energy = -296.7435787279388251 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: 212.8600 Y: -17.3100 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -221.3759 Y: 18.0023 Z: 0.0000 Dipole Moment: [e a0] X: -8.5159 Y: 0.6923 Z: 0.0000 Total: 8.5440 Dipole Moment: [D] X: -21.6452 Y: 1.7596 Z: 0.0000 Total: 21.7166 *** tstop() called on g1 at Wed Mar 13 12:52:41 2019 Module time: user time = 81.76 seconds = 1.36 minutes system time = 0.55 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 2706.56 seconds = 45.11 minutes system time = 23.15 seconds = 0.39 minutes total time = 946 seconds = 15.77 minutes *** tstart() called on g1 *** at Wed Mar 13 12:52:41 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435787279388819 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2122634529876250 [Eh] Opposite-Spin Energy = -0.3820175508548830 [Eh] Correlation Energy = -0.5942810038425080 [Eh] Total Energy = -297.3378597317814069 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0707544843292083 [Eh] SCS Opposite-Spin Energy = -0.4584210610258596 [Eh] SCS Correlation Energy = -0.5291755453550679 [Eh] SCS Total Energy = -297.2727542732939696 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:52:47 2019 Module time: user time = 9.73 seconds = 0.16 minutes system time = 0.27 seconds = 0.00 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 2716.29 seconds = 45.27 minutes system time = 23.42 seconds = 0.39 minutes total time = 952 seconds = 15.87 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33785973178141) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:52:47 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: cs Full point group: Cs 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) 4.505627114074 -0.366401513779 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13220 B = 0.00637 C = 0.00608 [cm^-1] Rotational constants: A = 3963.34019 B = 190.88910 C = 182.33484 [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' 97 97 0 0 0 0 A" 39 39 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 2.7794994959E-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: -241.09104596625414 -2.41091e+02 8.26667e-02 @DF-RHF iter 1: -243.22971905934884 -2.13867e+00 1.04192e-02 @DF-RHF iter 2: -243.36119513182464 -1.31476e-01 4.16098e-03 DIIS @DF-RHF iter 3: -243.38510344975236 -2.39083e-02 1.01179e-03 DIIS @DF-RHF iter 4: -243.38737209634672 -2.26865e-03 2.55752e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38754866402843 -1.76568e-04 8.30022e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38754866587453 -1.84610e-09 4.55756e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793838 2Ap -15.792221 3Ap -15.791988 4Ap -11.601092 5Ap -11.447513 6Ap -1.525448 7Ap -1.389828 8Ap -1.375721 9Ap -1.136061 10Ap -1.037872 11Ap -0.979959 12Ap -0.940644 13Ap -0.865170 14Ap -0.861588 1App -0.827947 15Ap -0.801265 2App -0.746788 16Ap -0.727883 3App -0.623845 4App -0.594390 Virtual: 17Ap -0.030368 5App 0.006701 18Ap 0.007815 19Ap 0.024319 20Ap 0.047194 21Ap 0.075751 22Ap 0.093519 23Ap 0.111920 6App 0.116550 24Ap 0.120948 7App 0.140721 25Ap 0.165601 26Ap 0.177910 27Ap 0.222668 28Ap 0.268412 29Ap 0.316206 30Ap 0.332613 31Ap 0.370990 8App 0.470507 32Ap 0.496765 33Ap 0.521417 9App 0.533844 34Ap 0.544800 35Ap 0.567949 36Ap 0.575916 37Ap 0.697076 38Ap 0.710895 10App 0.723519 39Ap 0.725709 40Ap 0.742223 41Ap 0.775978 42Ap 0.812868 11App 0.817704 12App 0.839196 43Ap 0.856315 44Ap 0.876578 45Ap 0.897555 13App 0.924045 46Ap 0.925571 47Ap 0.941153 14App 0.953202 48Ap 0.956003 15App 0.956278 49Ap 0.977680 16App 1.059199 50Ap 1.063539 51Ap 1.091537 52Ap 1.096747 53Ap 1.117644 54Ap 1.193975 17App 1.221152 55Ap 1.241910 18App 1.288439 19App 1.300204 56Ap 1.301490 20App 1.378103 21App 1.398402 57Ap 1.408062 58Ap 1.436695 59Ap 1.523139 22App 1.618357 23App 1.666733 60Ap 1.744996 61Ap 1.789858 24App 1.849597 62Ap 1.884395 25App 1.891305 63Ap 1.930687 26App 1.939924 64Ap 1.952391 65Ap 1.976320 66Ap 2.001230 67Ap 2.013278 27App 2.066076 68Ap 2.098048 69Ap 2.110619 70Ap 2.164737 71Ap 2.272087 72Ap 2.333090 73Ap 2.417032 28App 2.423765 74Ap 2.433597 75Ap 2.501984 76Ap 2.579707 29App 2.595450 77Ap 2.636578 30App 2.652925 31App 2.686303 32App 2.778445 78Ap 2.805349 33App 2.927578 34App 2.973003 79Ap 3.070684 35App 3.115656 80Ap 3.138438 81Ap 3.174596 82Ap 3.182479 83Ap 3.260618 84Ap 3.341677 85Ap 3.388887 86Ap 3.439108 87Ap 3.811365 88Ap 3.876380 36App 7.705069 89Ap 7.719546 90Ap 7.764985 91Ap 9.182318 37App 10.135206 38App 10.136067 92Ap 10.136167 93Ap 10.143800 94Ap 10.221151 39App 53.921096 95Ap 53.982372 96Ap 54.193421 97Ap 128.438711 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38754866587453 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9390368981357824 Two-Electron Energy = 266.1084563479338954 Total Energy = -243.3875486658745331 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 4.505627114074 -0.366401513779 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13220 B = 0.00637 C = 0.00608 [cm^-1] Rotational constants: A = 3963.34019 B = 190.88910 C = 182.33484 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.2032021238E-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: -243.52188646754277 -2.43522e+02 1.33799e-02 @DF-RHF iter 1: -243.66291403268980 -1.41028e-01 4.22734e-04 @DF-RHF iter 2: -243.66384652942793 -9.32497e-04 7.48146e-05 DIIS @DF-RHF iter 3: -243.66390985857274 -6.33291e-05 2.75828e-05 DIIS @DF-RHF iter 4: -243.66391929209894 -9.43353e-06 7.07324e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66392030590791 -1.01381e-06 1.53417e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66392030590805 -1.42109e-13 9.49815e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789512 2Ap -15.789432 3Ap -15.787252 4Ap -11.595732 5Ap -11.440127 6Ap -1.535204 7Ap -1.400465 8Ap -1.387147 9Ap -1.142972 10Ap -1.041996 11Ap -0.976962 12Ap -0.938346 13Ap -0.861700 14Ap -0.858976 1App -0.826239 15Ap -0.797590 2App -0.745551 16Ap -0.727184 3App -0.622280 4App -0.592860 Virtual: 17Ap -0.084434 18Ap -0.058671 19Ap -0.056481 5App -0.047199 20Ap -0.033294 21Ap -0.029653 22Ap -0.011570 6App -0.011093 23Ap -0.009706 24Ap 0.014036 7App 0.019745 25Ap 0.039110 26Ap 0.044788 27Ap 0.049395 8App 0.051828 28Ap 0.060334 9App 0.062147 10App 0.064076 29Ap 0.074516 30Ap 0.092571 31Ap 0.098536 11App 0.101841 12App 0.114945 32Ap 0.120769 13App 0.124854 33Ap 0.126108 34Ap 0.132825 35Ap 0.135161 14App 0.145838 36Ap 0.152551 37Ap 0.157082 38Ap 0.167555 15App 0.175487 39Ap 0.179859 16App 0.186090 40Ap 0.195718 41Ap 0.203454 42Ap 0.211135 17App 0.217299 43Ap 0.225587 18App 0.228721 44Ap 0.233721 45Ap 0.238474 46Ap 0.255248 19App 0.256847 47Ap 0.258175 48Ap 0.273139 49Ap 0.285564 20App 0.287102 50Ap 0.294255 51Ap 0.302068 52Ap 0.319325 21App 0.323513 53Ap 0.328279 22App 0.330528 23App 0.338314 54Ap 0.338759 55Ap 0.360465 56Ap 0.366097 57Ap 0.379489 58Ap 0.392214 59Ap 0.402517 24App 0.409708 60Ap 0.414319 25App 0.414369 61Ap 0.425361 62Ap 0.433975 26App 0.443462 63Ap 0.450399 64Ap 0.453423 65Ap 0.471614 66Ap 0.479447 27App 0.479546 67Ap 0.510511 68Ap 0.520375 28App 0.532366 69Ap 0.541637 29App 0.552460 70Ap 0.561453 30App 0.561993 71Ap 0.569644 31App 0.571545 72Ap 0.586981 32App 0.593449 33App 0.611877 73Ap 0.617921 34App 0.632855 74Ap 0.633659 75Ap 0.636590 76Ap 0.661629 35App 0.665225 77Ap 0.674609 78Ap 0.701487 79Ap 0.713925 80Ap 0.736760 36App 0.740724 81Ap 0.749339 82Ap 0.760840 37App 0.778639 83Ap 0.780736 38App 0.786999 84Ap 0.788870 85Ap 0.811173 86Ap 0.815953 87Ap 0.858080 88Ap 0.858618 89Ap 0.894539 90Ap 0.900944 39App 0.927818 91Ap 0.959399 40App 0.961505 92Ap 0.979915 93Ap 0.993932 41App 0.997280 94Ap 1.002581 95Ap 1.029123 96Ap 1.032665 97Ap 1.050135 42App 1.058549 43App 1.066537 98Ap 1.084846 44App 1.089227 45App 1.127746 99Ap 1.127922 100Ap 1.148760 101Ap 1.172713 46App 1.173589 47App 1.204980 102Ap 1.207786 103Ap 1.237847 48App 1.251300 104Ap 1.273951 49App 1.295160 105Ap 1.295924 106Ap 1.300446 107Ap 1.337939 108Ap 1.368568 50App 1.377465 109Ap 1.379387 110Ap 1.425262 111Ap 1.458132 112Ap 1.461104 113Ap 1.486997 51App 1.507093 114Ap 1.538007 52App 1.553179 115Ap 1.568068 116Ap 1.598547 117Ap 1.619929 53App 1.641577 118Ap 1.641662 119Ap 1.674947 54App 1.678548 55App 1.721035 120Ap 1.736840 56App 1.837035 121Ap 1.848150 57App 1.848215 122Ap 1.851723 58App 1.852509 59App 1.860112 123Ap 1.863917 60App 1.893323 124Ap 1.894746 125Ap 1.908618 61App 1.914512 126Ap 1.940303 127Ap 1.950128 128Ap 1.964679 62App 1.979102 129Ap 1.987528 130Ap 2.002675 131Ap 2.014152 132Ap 2.024054 133Ap 2.076354 134Ap 2.108709 63App 2.165383 64App 2.185533 135Ap 2.200317 65App 2.224497 136Ap 2.265690 137Ap 2.277733 138Ap 2.322795 139Ap 2.333436 140Ap 2.390751 141Ap 2.411147 142Ap 2.477862 66App 2.549933 143Ap 2.563764 67App 2.609221 144Ap 2.662486 68App 2.691759 145Ap 2.758683 146Ap 2.806573 147Ap 2.842111 148Ap 2.884255 69App 2.885206 149Ap 2.928895 150Ap 2.956129 70App 2.992353 71App 3.003506 151Ap 3.017706 152Ap 3.036449 153Ap 3.050903 154Ap 3.063622 72App 3.066455 73App 3.144119 74App 3.158987 155Ap 3.171623 75App 3.186241 156Ap 3.218874 157Ap 3.253481 158Ap 3.281550 76App 3.283658 159Ap 3.287562 77App 3.298867 78App 3.303354 160Ap 3.315921 79App 3.330707 161Ap 3.348090 80App 3.352874 162Ap 3.367639 163Ap 3.419758 164Ap 3.442089 165Ap 3.479544 81App 3.487089 82App 3.521957 166Ap 3.555202 167Ap 3.575831 168Ap 3.589599 83App 3.595093 84App 3.629218 169Ap 3.649588 85App 3.660726 170Ap 3.668497 171Ap 3.697298 86App 3.736014 172Ap 3.751078 173Ap 3.804737 87App 3.823789 174Ap 3.877730 88App 3.902142 89App 3.932818 175Ap 3.934746 176Ap 3.944342 90App 4.019539 177Ap 4.033650 91App 4.042974 178Ap 4.053799 179Ap 4.099077 92App 4.125217 180Ap 4.143828 93App 4.179843 181Ap 4.200341 94App 4.206353 95App 4.217295 182Ap 4.231153 183Ap 4.232292 96App 4.239383 184Ap 4.271622 185Ap 4.281957 97App 4.288131 186Ap 4.318143 98App 4.350603 187Ap 4.358003 99App 4.389318 188Ap 4.430286 189Ap 4.442587 100App 4.457319 190Ap 4.475561 191Ap 4.510582 192Ap 4.537637 193Ap 4.572795 194Ap 4.585629 195Ap 4.610187 196Ap 4.633363 101App 4.671989 197Ap 4.724430 198Ap 4.822417 199Ap 4.878618 200Ap 4.922856 201Ap 4.940890 202Ap 4.948161 102App 4.967049 103App 4.980996 203Ap 5.015429 104App 5.020604 204Ap 5.032505 105App 5.054115 106App 5.074382 205Ap 5.119675 107App 5.146023 108App 5.202236 206Ap 5.245267 109App 5.272964 207Ap 5.279237 208Ap 5.338087 209Ap 5.387353 110App 5.393275 111App 5.405957 210Ap 5.459787 211Ap 5.503498 112App 5.515886 212Ap 5.559729 113App 5.572185 213Ap 5.573428 114App 5.612310 214Ap 5.637242 215Ap 5.677327 115App 5.744201 216Ap 5.787478 116App 5.795369 217Ap 5.822679 117App 5.852745 118App 5.867231 218Ap 5.896964 219Ap 5.941877 220Ap 5.996377 119App 6.012868 221Ap 6.043425 120App 6.085568 222Ap 6.110284 223Ap 6.150109 224Ap 6.172548 225Ap 6.321545 226Ap 6.442821 227Ap 6.606802 228Ap 6.738839 229Ap 6.822794 230Ap 6.976536 231Ap 7.057504 232Ap 7.138259 233Ap 7.166610 234Ap 7.323990 121App 10.014766 235Ap 10.043613 122App 10.069820 236Ap 10.070625 123App 10.070981 237Ap 10.081627 124App 10.085982 238Ap 10.104788 239Ap 10.106270 240Ap 10.237001 125App 12.550259 241Ap 12.563767 126App 12.573576 242Ap 12.631095 243Ap 12.658019 244Ap 17.082446 245Ap 24.428599 246Ap 24.739565 247Ap 34.021716 248Ap 34.094836 249Ap 34.550327 127App 84.005375 250Ap 84.033779 251Ap 84.176897 252Ap 88.299971 253Ap 289.041609 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66392030590805 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4988515233490034 Two-Electron Energy = 266.3918993331135994 Total Energy = -243.6639203059080501 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: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0097 Y: 0.5629 Z: 0.0000 Total: 0.5629 Dipole Moment: [D] X: 0.0247 Y: 1.4306 Z: 0.0000 Total: 1.4308 *** tstop() called on g1 at Wed Mar 13 12:53:19 2019 Module time: user time = 93.94 seconds = 1.57 minutes system time = 0.49 seconds = 0.01 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 2810.24 seconds = 46.84 minutes system time = 23.91 seconds = 0.40 minutes total time = 984 seconds = 16.40 minutes *** tstart() called on g1 *** at Wed Mar 13 12:53:19 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6639203059080501 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393053223088087 [Eh] Opposite-Spin Energy = -0.8068304215043993 [Eh] Correlation Energy = -1.0461357438132080 [Eh] Total Energy = -244.7100560497212598 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797684407696029 [Eh] SCS Opposite-Spin Energy = -0.9681965058052792 [Eh] SCS Correlation Energy = -1.0479649465748822 [Eh] SCS Total Energy = -244.7118852524829435 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:53:23 2019 Module time: user time = 10.62 seconds = 0.18 minutes system time = 0.30 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 2820.86 seconds = 47.01 minutes system time = 24.21 seconds = 0.40 minutes total time = 988 seconds = 16.47 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71005604972126) ==> 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 12:53:23 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: cs Full point group: Cs 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 4.505627114074 -0.366401513779 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13220 B = 0.00637 C = 0.00608 [cm^-1] Rotational constants: A = 3963.34019 B = 190.88910 C = 182.33484 [MHz] Nuclear repulsion = 310.654855059635167 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' 97 97 0 0 0 0 A" 39 39 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 2.7794994959E-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: -288.41747222969741 -2.88417e+02 2.58393e-01 @DF-RHF iter 1: -428.88755862687640 -1.40470e+02 2.47538e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -419.31962438872461 9.56793e+00 2.10360e-01 DIIS @DF-RHF iter 3: -507.55080030017257 -8.82312e+01 1.11002e-01 DIIS @DF-RHF iter 4: -444.07511923618227 6.34757e+01 1.06087e-01 DIIS @DF-RHF iter 5: -520.68669633440129 -7.66116e+01 6.55257e-02 DIIS @DF-RHF iter 6: -539.94987972314755 -1.92632e+01 1.33431e-02 DIIS @DF-RHF iter 7: -540.17288129480528 -2.23002e-01 7.42691e-03 DIIS @DF-RHF iter 8: -540.24196800468178 -6.90867e-02 1.29137e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.24610095779144 -4.13295e-03 1.81297e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.24610193106730 -9.73276e-07 9.45114e-09 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.24610193106787 -5.68434e-13 6.17202e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.680141 2Ap -15.661412 3Ap -15.647720 4Ap -11.472388 5Ap -11.326510 6Ap -7.576336 7Ap -5.425818 8Ap -5.424380 1App -5.423895 9Ap -2.119510 10Ap -2.119121 2App -2.118615 3App -2.117154 11Ap -2.117121 12Ap -1.397612 13Ap -1.258050 14Ap -1.252165 15Ap -1.009900 16Ap -0.912539 17Ap -0.852421 18Ap -0.815466 19Ap -0.742023 20Ap -0.736094 21Ap -0.720322 4App -0.701085 22Ap -0.669972 5App -0.627060 23Ap -0.602932 6App -0.506152 7App -0.458663 24Ap -0.248805 25Ap -0.240999 8App -0.239366 Virtual: 26Ap 0.097812 27Ap 0.131752 9App 0.131845 28Ap 0.169334 29Ap 0.194742 30Ap 0.210243 10App 0.222859 31Ap 0.232543 32Ap 0.257581 33Ap 0.333516 34Ap 0.344118 35Ap 0.440511 36Ap 0.451303 37Ap 0.491424 38Ap 0.571720 11App 0.591972 39Ap 0.615544 40Ap 0.647022 12App 0.656764 41Ap 0.670548 42Ap 0.684391 13App 0.690807 43Ap 0.701896 44Ap 0.705303 45Ap 0.716153 14App 0.750743 46Ap 0.750864 15App 0.754968 47Ap 0.754969 48Ap 0.811289 49Ap 0.821369 16App 0.838698 50Ap 0.851753 51Ap 0.873184 52Ap 0.882528 53Ap 0.892494 17App 0.934214 18App 0.964673 54Ap 0.970179 55Ap 1.014018 56Ap 1.041090 19App 1.065142 57Ap 1.072393 58Ap 1.190344 59Ap 1.237378 60Ap 1.281125 61Ap 1.325168 20App 1.349306 21App 1.403411 22App 1.426667 62Ap 1.430839 23App 1.504326 24App 1.531600 63Ap 1.537517 64Ap 1.558436 65Ap 1.650339 25App 1.734960 26App 1.800469 66Ap 1.864080 67Ap 1.913840 27App 1.970514 68Ap 2.008468 28App 2.013047 69Ap 2.049736 29App 2.063347 70Ap 2.078764 71Ap 2.104744 72Ap 2.131279 73Ap 2.134316 30App 2.193917 74Ap 2.223534 75Ap 2.251435 76Ap 2.292580 77Ap 2.402092 78Ap 2.466197 79Ap 2.546516 80Ap 2.548490 31App 2.551638 81Ap 2.625172 82Ap 2.710215 32App 2.724715 83Ap 2.761916 33App 2.777810 34App 2.806063 35App 2.908501 84Ap 2.928199 36App 3.052260 37App 3.102154 85Ap 3.196271 38App 3.238432 86Ap 3.266464 87Ap 3.303734 88Ap 3.311039 89Ap 3.386651 90Ap 3.467269 91Ap 3.510658 92Ap 3.575672 93Ap 3.945480 94Ap 4.001491 39App 19.289380 95Ap 19.324077 96Ap 19.442064 97Ap 56.584229 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.24610193106787 => Energetics <= Nuclear Repulsion Energy = 310.6548550596351674 One-Electron Energy = -1465.3584218869975757 Two-Electron Energy = 614.4574648962945957 Total Energy = -540.2461019310678694 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.505627114074 -0.366401513779 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13220 B = 0.00637 C = 0.00608 [cm^-1] Rotational constants: A = 3963.34019 B = 190.88910 C = 182.33484 [MHz] Nuclear repulsion = 310.654855059635167 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.2032021238E-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: -540.38505890815202 -5.40385e+02 1.34336e-02 @DF-RHF iter 1: -540.53531092824687 -1.50252e-01 4.45716e-04 @DF-RHF iter 2: -540.53691697135378 -1.60604e-03 8.81865e-05 DIIS @DF-RHF iter 3: -540.53705876541642 -1.41794e-04 3.59991e-05 DIIS @DF-RHF iter 4: -540.53707910443086 -2.03390e-05 1.04394e-05 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.53708307507748 -3.97065e-06 1.03568e-08 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.53708307507918 -1.70530e-12 1.10563e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.675423 2Ap -15.657784 3Ap -15.647148 4Ap -11.467652 5Ap -11.319163 6Ap -7.594779 7Ap -5.443419 8Ap -5.442843 1App -5.442631 9Ap -2.137458 10Ap -2.137264 2App -2.137012 3App -2.136346 11Ap -2.136331 12Ap -1.408126 13Ap -1.269770 14Ap -1.263988 15Ap -1.017324 16Ap -0.916888 17Ap -0.850515 18Ap -0.813648 19Ap -0.744441 20Ap -0.737166 21Ap -0.728542 4App -0.699922 22Ap -0.667167 5App -0.625553 23Ap -0.602446 6App -0.504316 7App -0.458352 24Ap -0.263983 25Ap -0.255946 8App -0.254204 Virtual: 26Ap 0.018135 27Ap 0.047336 28Ap 0.067456 9App 0.087287 29Ap 0.087653 30Ap 0.090490 31Ap 0.102445 10App 0.107397 11App 0.115996 32Ap 0.117168 33Ap 0.131319 34Ap 0.154546 12App 0.161311 35Ap 0.163378 36Ap 0.175167 13App 0.182153 37Ap 0.190671 14App 0.199141 38Ap 0.207764 15App 0.212615 39Ap 0.219278 40Ap 0.236068 16App 0.236860 41Ap 0.247206 42Ap 0.252879 43Ap 0.259507 17App 0.259994 44Ap 0.271246 45Ap 0.280533 46Ap 0.288006 18App 0.292109 19App 0.302730 47Ap 0.303414 48Ap 0.310082 49Ap 0.323927 50Ap 0.328424 20App 0.332315 51Ap 0.341923 21App 0.344272 52Ap 0.357898 53Ap 0.358890 22App 0.366009 54Ap 0.370042 55Ap 0.383365 23App 0.392820 56Ap 0.395225 57Ap 0.410171 58Ap 0.412744 24App 0.428973 59Ap 0.436548 25App 0.437791 60Ap 0.441149 26App 0.451545 27App 0.460665 61Ap 0.462180 62Ap 0.469775 63Ap 0.478165 64Ap 0.490893 65Ap 0.500778 66Ap 0.514761 28App 0.519115 67Ap 0.523802 68Ap 0.531785 29App 0.532064 69Ap 0.536618 30App 0.553378 70Ap 0.556653 71Ap 0.566343 72Ap 0.574186 73Ap 0.586867 74Ap 0.592259 31App 0.598427 32App 0.600376 75Ap 0.605855 33App 0.628639 76Ap 0.629022 34App 0.649326 77Ap 0.655655 78Ap 0.659444 79Ap 0.677878 35App 0.681826 80Ap 0.686564 36App 0.703457 81Ap 0.712096 82Ap 0.727103 37App 0.734958 83Ap 0.757673 38App 0.779176 84Ap 0.796855 85Ap 0.804270 86Ap 0.837096 87Ap 0.846304 39App 0.857716 88Ap 0.878970 89Ap 0.886810 40App 0.893145 90Ap 0.898487 41App 0.911637 91Ap 0.913595 92Ap 0.931990 93Ap 0.962148 94Ap 0.971758 95Ap 1.012198 96Ap 1.026855 42App 1.044268 97Ap 1.062348 98Ap 1.075503 43App 1.080179 99Ap 1.102531 100Ap 1.113256 44App 1.117531 101Ap 1.135651 102Ap 1.143876 103Ap 1.166420 45App 1.176884 46App 1.183976 104Ap 1.191425 105Ap 1.217473 47App 1.220942 48App 1.244829 106Ap 1.248499 107Ap 1.255648 49App 1.260118 108Ap 1.260832 50App 1.261659 109Ap 1.285239 51App 1.287812 110Ap 1.294507 52App 1.313440 111Ap 1.321282 53App 1.326269 112Ap 1.330154 113Ap 1.346188 54App 1.378641 114Ap 1.408015 115Ap 1.417819 55App 1.431182 116Ap 1.438763 117Ap 1.479104 118Ap 1.494685 119Ap 1.496296 56App 1.505578 120Ap 1.552200 121Ap 1.566068 57App 1.577535 122Ap 1.578641 123Ap 1.616811 124Ap 1.622768 58App 1.629767 125Ap 1.666718 59App 1.674688 126Ap 1.688034 127Ap 1.722628 128Ap 1.738345 60App 1.759570 129Ap 1.761748 130Ap 1.802302 61App 1.806691 131Ap 1.829564 62App 1.846350 132Ap 1.874908 63App 1.905548 133Ap 1.922473 64App 1.928521 134Ap 1.972469 65App 1.979874 135Ap 2.007364 66App 2.018378 136Ap 2.042839 137Ap 2.069791 138Ap 2.099686 67App 2.109045 139Ap 2.119534 140Ap 2.129183 141Ap 2.143894 142Ap 2.197757 143Ap 2.234120 68App 2.309105 144Ap 2.395909 145Ap 2.446560 146Ap 2.514942 147Ap 2.534748 148Ap 2.586954 69App 2.670218 149Ap 2.695787 70App 2.730063 150Ap 2.783262 71App 2.823945 151Ap 2.875759 152Ap 2.924495 153Ap 2.962904 72App 3.004445 154Ap 3.007328 155Ap 3.056483 156Ap 3.077497 73App 3.111627 74App 3.126233 157Ap 3.128027 158Ap 3.158815 159Ap 3.174432 160Ap 3.191005 75App 3.192852 76App 3.263997 77App 3.279139 161Ap 3.288918 78App 3.316993 162Ap 3.341261 163Ap 3.369080 164Ap 3.401165 79App 3.406096 165Ap 3.410144 80App 3.422724 81App 3.428453 166Ap 3.438744 82App 3.451114 167Ap 3.467494 83App 3.478237 168Ap 3.487294 169Ap 3.544280 170Ap 3.559996 84App 3.604877 171Ap 3.613411 85App 3.620577 172Ap 3.621554 86App 3.621913 173Ap 3.639259 87App 3.640887 88App 3.646120 174Ap 3.664470 175Ap 3.679909 176Ap 3.706239 177Ap 3.709121 89App 3.721694 178Ap 3.729293 90App 3.751459 91App 3.787341 179Ap 3.793239 180Ap 3.801028 181Ap 3.823657 92App 3.877118 182Ap 3.888707 183Ap 3.928602 93App 3.951365 184Ap 3.999836 94App 4.019263 185Ap 4.056972 95App 4.066609 186Ap 4.070645 96App 4.142198 187Ap 4.156582 97App 4.166668 188Ap 4.181458 189Ap 4.230078 98App 4.262069 190Ap 4.268469 99App 4.300455 100App 4.322869 191Ap 4.339224 192Ap 4.353287 101App 4.354622 102App 4.361072 193Ap 4.375418 194Ap 4.396738 103App 4.413069 195Ap 4.438085 104App 4.472136 196Ap 4.479288 105App 4.522094 197Ap 4.551242 198Ap 4.560447 106App 4.580945 199Ap 4.606342 200Ap 4.630752 201Ap 4.662133 202Ap 4.701245 203Ap 4.709921 204Ap 4.738882 205Ap 4.761529 107App 4.794934 206Ap 4.854866 207Ap 4.943248 208Ap 4.997996 209Ap 5.032891 210Ap 5.060417 211Ap 5.062156 212Ap 5.080837 108App 5.095485 109App 5.096548 110App 5.141159 213Ap 5.155446 214Ap 5.173274 111App 5.186644 112App 5.202199 215Ap 5.257034 113App 5.270812 114App 5.327932 216Ap 5.369625 217Ap 5.397799 115App 5.400445 218Ap 5.468064 219Ap 5.510277 116App 5.519610 117App 5.529414 220Ap 5.586948 221Ap 5.631372 118App 5.645575 222Ap 5.685429 119App 5.692017 223Ap 5.695271 120App 5.742397 224Ap 5.760438 225Ap 5.805402 121App 5.866495 226Ap 5.911686 122App 5.917648 227Ap 5.951076 123App 5.972272 124App 5.994578 228Ap 6.016936 229Ap 6.070583 230Ap 6.131803 125App 6.144136 231Ap 6.170717 126App 6.214575 232Ap 6.238428 233Ap 6.280158 234Ap 6.293766 235Ap 6.450842 236Ap 6.580449 237Ap 6.736743 238Ap 6.863767 239Ap 6.951264 240Ap 7.105979 241Ap 7.184230 242Ap 7.274354 243Ap 7.288893 244Ap 7.454150 245Ap 24.556294 246Ap 24.860793 247Ap 34.141623 248Ap 34.229431 249Ap 34.679879 127App 35.370880 250Ap 35.395038 251Ap 35.520327 252Ap 43.798230 253Ap 118.868290 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.53708307507918 => Energetics <= Nuclear Repulsion Energy = 310.6548550596351674 One-Electron Energy = -1465.4687784485417978 Two-Electron Energy = 614.2768403138275062 Total Energy = -540.5370830750791811 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: 212.8600 Y: -17.3100 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -219.8306 Y: 18.3981 Z: 0.0000 Dipole Moment: [e a0] X: -6.9706 Y: 1.0881 Z: 0.0000 Total: 7.0550 Dipole Moment: [D] X: -17.7175 Y: 2.7657 Z: 0.0000 Total: 17.9320 *** tstop() called on g1 at Wed Mar 13 12:53:55 2019 Module time: user time = 103.69 seconds = 1.73 minutes system time = 1.05 seconds = 0.02 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 2924.55 seconds = 48.74 minutes system time = 25.27 seconds = 0.42 minutes total time = 1020 seconds = 17.00 minutes *** tstart() called on g1 *** at Wed Mar 13 12:53:55 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5370830750791811 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4554432877806914 [Eh] Opposite-Spin Energy = -1.1929313555690360 [Eh] Correlation Energy = -1.6483746433497273 [Eh] Total Energy = -542.1854577184288928 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1518144292602305 [Eh] SCS Opposite-Spin Energy = -1.4315176266828431 [Eh] SCS Correlation Energy = -1.5833320559430737 [Eh] SCS Total Energy = -542.1204151310222414 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:54:00 2019 Module time: user time = 13.66 seconds = 0.23 minutes system time = 0.42 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 2938.21 seconds = 48.97 minutes system time = 25.69 seconds = 0.43 minutes total time = 1025 seconds = 17.08 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.18545771842889) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.047915781503 0.000000000000 0.000000000000 2 -542.185457718429 -86.308872069625 -86.308872069625 => 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 -86.308872 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 12:54:00 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: cs Full point group: Cs 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 4.605399153862 -0.359653174986 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13215 B = 0.00610 C = 0.00584 [cm^-1] Rotational constants: A = 3961.73781 B = 182.96338 C = 175.08694 [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' 97 97 0 0 0 0 A" 39 39 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 2.7796622270E-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: -30.96964329969021 -3.09696e+01 2.54036e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -167.82602512935156 -1.36856e+02 2.75258e-01 @DF-RHF iter 2: -290.10468418383351 -1.22279e+02 1.55588e-01 DIIS @DF-RHF iter 3: -295.21442216825761 -5.10974e+00 3.23230e-02 DIIS @DF-RHF iter 4: -296.67758633083622 -1.46316e+00 7.90218e-03 DIIS @DF-RHF iter 5: -296.72395614347124 -4.63698e-02 1.46549e-03 SOSCF, nmicro = 7 @DF-RHF iter 6: -296.72673611276497 -2.77997e-03 2.16063e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72673860226666 -2.48950e-06 3.79323e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72673860227502 -8.35598e-12 1.84483e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.437675 2Ap -5.286193 3Ap -5.286022 1App -5.285924 4Ap -1.979734 5Ap -1.979703 2App -1.979607 3App -1.979422 6Ap -1.979409 7Ap -0.584298 4App -0.105841 8Ap -0.105617 9Ap -0.104831 Virtual: 10Ap 0.184898 11Ap 0.231248 12Ap 0.273575 13Ap 0.326054 5App 0.330498 14Ap 0.344505 15Ap 0.400822 16Ap 0.425444 17Ap 0.457038 6App 0.493953 18Ap 0.508522 19Ap 0.575971 20Ap 0.609550 7App 0.630097 21Ap 0.640395 22Ap 0.684888 8App 0.708202 23Ap 0.713698 24Ap 0.755421 25Ap 0.791056 9App 0.799664 10App 0.822309 26Ap 0.835219 27Ap 0.855532 28Ap 0.876699 29Ap 0.884787 11App 0.889196 12App 0.889404 30Ap 0.890974 31Ap 0.902025 13App 0.965925 32Ap 0.983595 33Ap 1.031505 34Ap 1.076269 35Ap 1.182410 36Ap 1.194293 37Ap 1.235818 38Ap 1.336963 39Ap 1.391002 14App 1.624407 40Ap 1.686603 41Ap 1.760245 42Ap 1.787468 43Ap 1.834300 44Ap 1.864628 45Ap 1.900857 46Ap 1.981494 15App 2.049912 47Ap 2.054883 16App 2.120775 17App 2.155681 48Ap 2.160570 49Ap 2.218771 18App 2.253846 50Ap 2.275193 19App 2.288272 51Ap 2.320042 20App 2.355647 21App 2.372468 52Ap 2.378333 53Ap 2.423207 54Ap 2.449411 55Ap 2.486958 22App 2.491891 56Ap 2.547754 23App 2.560462 57Ap 2.691247 58Ap 2.735908 59Ap 2.757039 24App 2.786024 60Ap 2.807570 25App 2.946873 61Ap 2.951591 26App 2.956668 62Ap 3.031470 63Ap 3.074344 64Ap 3.145925 27App 3.229874 65Ap 3.236520 66Ap 3.253865 67Ap 3.316470 68Ap 3.365611 69Ap 3.468381 70Ap 3.535127 28App 3.558423 71Ap 3.605080 72Ap 3.708064 73Ap 3.991596 29App 4.004080 30App 4.030315 31App 4.102202 32App 4.146763 33App 4.161124 34App 4.203257 35App 4.333779 74Ap 4.344434 75Ap 4.380429 36App 4.445185 76Ap 4.452749 37App 4.480017 77Ap 4.539139 78Ap 4.708629 79Ap 4.852073 80Ap 4.972732 81Ap 5.080314 82Ap 5.131975 38App 5.275380 83Ap 5.310556 84Ap 5.502269 85Ap 5.941480 86Ap 6.262175 87Ap 6.298096 88Ap 6.385463 89Ap 6.437693 39App 19.426515 90Ap 19.456089 91Ap 19.531595 92Ap 19.581346 93Ap 19.778172 94Ap 26.786869 95Ap 26.908806 96Ap 27.000183 97Ap 56.714289 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72673860227502 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2649234756472651 Two-Electron Energy = 228.5381848733722450 Total Energy = -296.7267386022750202 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.605399153862 -0.359653174986 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13215 B = 0.00610 C = 0.00584 [cm^-1] Rotational constants: A = 3961.73781 B = 182.96338 C = 175.08694 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.2260035903E-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: -296.73122642912722 -2.96731e+02 1.17908e-03 @DF-RHF iter 1: -296.74242783547953 -1.12014e-02 1.57349e-04 @DF-RHF iter 2: -296.74343887647620 -1.01104e-03 4.92653e-05 DIIS @DF-RHF iter 3: -296.74357633006844 -1.37454e-04 1.31172e-05 DIIS @DF-RHF iter 4: -296.74358057394784 -4.24388e-06 4.45102e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74358127143910 -6.97491e-07 3.15332e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74358127143933 -2.27374e-13 2.73099e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464605 2Ap -5.312791 1App -5.312789 3Ap -5.312788 4Ap -2.006691 5Ap -2.006689 2App -2.006689 6Ap -2.006683 3App -2.006683 7Ap -0.607681 4App -0.126083 8Ap -0.126063 9Ap -0.126035 Virtual: 10Ap 0.127385 11Ap 0.157028 12Ap 0.179767 5App 0.182419 13Ap 0.184047 14Ap 0.188939 15Ap 0.215258 6App 0.220487 16Ap 0.237543 17Ap 0.246622 18Ap 0.260980 7App 0.265204 19Ap 0.288019 20Ap 0.303221 8App 0.305184 21Ap 0.317479 22Ap 0.322024 23Ap 0.328091 9App 0.330320 10App 0.340049 24Ap 0.350233 11App 0.366879 12App 0.372089 25Ap 0.372113 26Ap 0.381583 27Ap 0.384979 28Ap 0.390285 29Ap 0.395846 30Ap 0.416663 13App 0.423375 31Ap 0.427045 14App 0.432914 32Ap 0.435573 33Ap 0.449653 15App 0.453696 34Ap 0.464959 35Ap 0.480229 16App 0.482449 36Ap 0.492989 37Ap 0.503969 17App 0.504687 38Ap 0.514960 18App 0.535288 39Ap 0.542097 40Ap 0.548527 19App 0.551531 41Ap 0.566752 42Ap 0.570437 20App 0.576952 43Ap 0.581245 21App 0.583390 44Ap 0.600757 45Ap 0.605823 22App 0.619209 46Ap 0.625955 47Ap 0.630115 48Ap 0.645936 49Ap 0.662831 50Ap 0.672287 23App 0.678715 51Ap 0.679769 24App 0.687489 52Ap 0.697814 25App 0.719877 53Ap 0.722274 54Ap 0.726612 26App 0.730703 27App 0.741754 55Ap 0.742615 28App 0.753795 56Ap 0.756897 29App 0.770437 57Ap 0.773173 58Ap 0.777539 30App 0.788389 59Ap 0.800845 60Ap 0.805902 61Ap 0.824457 31App 0.827564 62Ap 0.842915 63Ap 0.855788 64Ap 0.867703 65Ap 0.878659 66Ap 0.888718 67Ap 0.906728 32App 0.908364 33App 0.917735 68Ap 0.926691 69Ap 0.961050 34App 0.987752 70Ap 0.994571 71Ap 1.024558 35App 1.025152 72Ap 1.050123 73Ap 1.052580 74Ap 1.091919 75Ap 1.122853 76Ap 1.134313 36App 1.153983 77Ap 1.155975 78Ap 1.226040 79Ap 1.238892 80Ap 1.277816 37App 1.340293 81Ap 1.356949 82Ap 1.382607 38App 1.387056 83Ap 1.388470 39App 1.392529 84Ap 1.398782 40App 1.409105 85Ap 1.419982 41App 1.420549 86Ap 1.423470 42App 1.437328 87Ap 1.454193 88Ap 1.480906 89Ap 1.484626 43App 1.485554 44App 1.501039 90Ap 1.505101 91Ap 1.508144 45App 1.514784 92Ap 1.519062 46App 1.546901 93Ap 1.550418 94Ap 1.560560 95Ap 1.594184 47App 1.610320 96Ap 1.610831 97Ap 1.615366 48App 1.644080 98Ap 1.655704 99Ap 1.673765 49App 1.675202 100Ap 1.680297 50App 1.699855 51App 1.705614 101Ap 1.708751 102Ap 1.719272 103Ap 1.724028 52App 1.744999 104Ap 1.757081 105Ap 1.766539 106Ap 1.773148 107Ap 1.802070 53App 1.808812 54App 1.820441 108Ap 1.836965 109Ap 1.853847 110Ap 1.875074 55App 1.908650 111Ap 1.911444 112Ap 1.918381 113Ap 1.942066 114Ap 1.954553 56App 1.958728 115Ap 1.968861 57App 2.031633 116Ap 2.039582 58App 2.041278 117Ap 2.059326 59App 2.072765 118Ap 2.092347 119Ap 2.131757 120Ap 2.146141 121Ap 2.174287 60App 2.178916 122Ap 2.205854 123Ap 2.253065 61App 2.253817 62App 2.276388 124Ap 2.327249 125Ap 2.409953 126Ap 2.428663 63App 2.480748 64App 2.496910 127Ap 2.508247 128Ap 2.517316 129Ap 2.573446 130Ap 2.607674 131Ap 2.639016 65App 2.703921 132Ap 2.722289 66App 2.790422 133Ap 2.808038 134Ap 2.905780 135Ap 2.980583 136Ap 3.005582 137Ap 3.160867 138Ap 3.198975 139Ap 3.223873 140Ap 3.351728 141Ap 3.363048 142Ap 3.566498 143Ap 3.617726 67App 3.739444 68App 3.749567 144Ap 3.750176 69App 3.751869 145Ap 3.760719 70App 3.771503 146Ap 3.772666 147Ap 3.805185 71App 3.815089 148Ap 3.845999 72App 3.854858 73App 3.922301 74App 3.941493 149Ap 3.958181 75App 3.963819 76App 3.980054 150Ap 4.029588 151Ap 4.041263 77App 4.047557 152Ap 4.129071 78App 4.131123 79App 4.137430 153Ap 4.159731 154Ap 4.175033 155Ap 4.245664 156Ap 4.256323 80App 4.288002 157Ap 4.316693 81App 4.341472 158Ap 4.350804 159Ap 4.360667 160Ap 4.417206 82App 4.435857 161Ap 4.474015 83App 4.475284 84App 4.497443 162Ap 4.518436 163Ap 4.557098 85App 4.589682 164Ap 4.608593 165Ap 4.668190 86App 4.692812 166Ap 4.696370 167Ap 4.701266 87App 4.702321 88App 4.726432 89App 4.746433 168Ap 4.752089 169Ap 4.774650 90App 4.784225 91App 4.806243 170Ap 4.822578 171Ap 4.825489 172Ap 4.851346 92App 4.879040 173Ap 4.881108 93App 4.891048 174Ap 4.895389 94App 4.922632 95App 4.940807 175Ap 4.945925 96App 4.962076 176Ap 4.969972 97App 4.977293 177Ap 4.989245 98App 4.997008 178Ap 5.002004 99App 5.013206 179Ap 5.037354 180Ap 5.060979 181Ap 5.086447 182Ap 5.113064 100App 5.123966 183Ap 5.133745 101App 5.141275 184Ap 5.170061 185Ap 5.203296 186Ap 5.220946 102App 5.230341 187Ap 5.283751 188Ap 5.289135 189Ap 5.349488 103App 5.350376 190Ap 5.396524 191Ap 5.436662 192Ap 5.514244 193Ap 5.520978 104App 5.549700 194Ap 5.550643 195Ap 5.593255 196Ap 5.601143 197Ap 5.661360 198Ap 5.738483 199Ap 5.843511 200Ap 5.893241 201Ap 5.911859 202Ap 5.978724 203Ap 5.991433 105App 6.035582 204Ap 6.115735 106App 6.146860 205Ap 6.259948 206Ap 6.282701 107App 6.283359 108App 6.371158 109App 6.420287 207Ap 6.426268 110App 6.506775 208Ap 6.521459 111App 6.526883 112App 6.575915 209Ap 6.602768 113App 6.653623 210Ap 6.682442 114App 6.813386 211Ap 6.817254 115App 6.845272 212Ap 6.857025 213Ap 6.994449 214Ap 7.035938 116App 7.121005 215Ap 7.188084 216Ap 7.196999 117App 7.251911 118App 7.345458 217Ap 7.355454 119App 7.405411 120App 7.445606 121App 7.465780 122App 7.473856 218Ap 7.520314 123App 7.570946 124App 7.615374 219Ap 7.655789 220Ap 7.720464 125App 7.817570 221Ap 7.886283 126App 7.953853 222Ap 8.008058 223Ap 8.023202 224Ap 8.115183 225Ap 8.156200 226Ap 8.233490 227Ap 8.398591 228Ap 8.439348 229Ap 8.733681 230Ap 8.766822 231Ap 8.894931 232Ap 8.898385 233Ap 9.004671 234Ap 9.474778 235Ap 9.520589 236Ap 9.565603 237Ap 9.658311 238Ap 9.861803 239Ap 9.918452 240Ap 11.543472 241Ap 11.726323 242Ap 14.993194 243Ap 15.058143 244Ap 15.415980 127App 35.500401 245Ap 35.521289 246Ap 35.627810 247Ap 43.899512 248Ap 67.440912 249Ap 67.624912 250Ap 94.742258 251Ap 94.848527 252Ap 95.316759 253Ap 118.991076 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74358127143933 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6426201705652375 Two-Electron Energy = 227.8990388991259124 Total Energy = -296.7435812714393251 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: 217.5736 Y: -16.9912 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -226.2781 Y: 17.6707 Z: 0.0000 Dipole Moment: [e a0] X: -8.7045 Y: 0.6795 Z: 0.0000 Total: 8.7310 Dipole Moment: [D] X: -22.1246 Y: 1.7272 Z: 0.0000 Total: 22.1919 *** tstop() called on g1 at Wed Mar 13 12:54:27 2019 Module time: user time = 81.59 seconds = 1.36 minutes system time = 0.53 seconds = 0.01 minutes total time = 27 seconds = 0.45 minutes Total time: user time = 3020.21 seconds = 50.34 minutes system time = 26.22 seconds = 0.44 minutes total time = 1052 seconds = 17.53 minutes *** tstart() called on g1 *** at Wed Mar 13 12:54:27 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435812714393251 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2121916447715504 [Eh] Opposite-Spin Energy = -0.3817941944961624 [Eh] Correlation Energy = -0.5939858392677129 [Eh] Total Energy = -297.3375671107070275 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0707305482571835 [Eh] SCS Opposite-Spin Energy = -0.4581530333953949 [Eh] SCS Correlation Energy = -0.5288835816525783 [Eh] SCS Total Energy = -297.2724648530918898 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:54:31 2019 Module time: user time = 9.56 seconds = 0.16 minutes system time = 0.26 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3029.77 seconds = 50.50 minutes system time = 26.48 seconds = 0.44 minutes total time = 1056 seconds = 17.60 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33756711070703) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:54:31 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: cs Full point group: Cs 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) 4.605399153862 -0.359653174986 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13215 B = 0.00610 C = 0.00584 [cm^-1] Rotational constants: A = 3961.73781 B = 182.96338 C = 175.08694 [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' 97 97 0 0 0 0 A" 39 39 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 2.7796622270E-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: -241.09113299738152 -2.41091e+02 8.20910e-02 @DF-RHF iter 1: -243.22969949499728 -2.13857e+00 1.04191e-02 @DF-RHF iter 2: -243.36117585926155 -1.31476e-01 4.27456e-03 DIIS @DF-RHF iter 3: -243.38508243255100 -2.39066e-02 1.02942e-03 DIIS @DF-RHF iter 4: -243.38735097075991 -2.26854e-03 2.53996e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38752752564633 -1.76555e-04 8.44695e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38752752749255 -1.84622e-09 4.55997e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793836 2Ap -15.792200 3Ap -15.791984 4Ap -11.601087 5Ap -11.447509 6Ap -1.525447 7Ap -1.389827 8Ap -1.375720 9Ap -1.136061 10Ap -1.037869 11Ap -0.979955 12Ap -0.940642 13Ap -0.865168 14Ap -0.861586 1App -0.827948 15Ap -0.801265 2App -0.746787 16Ap -0.727882 3App -0.623844 4App -0.594391 Virtual: 17Ap -0.030435 5App 0.006728 18Ap 0.007734 19Ap 0.024619 20Ap 0.047721 21Ap 0.075959 22Ap 0.092281 23Ap 0.112171 6App 0.116571 24Ap 0.120577 7App 0.143053 25Ap 0.164433 26Ap 0.176767 27Ap 0.222319 28Ap 0.261469 29Ap 0.315789 30Ap 0.331845 31Ap 0.370472 8App 0.470486 32Ap 0.496856 33Ap 0.521294 9App 0.533839 34Ap 0.544858 35Ap 0.567685 36Ap 0.575807 37Ap 0.697064 38Ap 0.710054 10App 0.723518 39Ap 0.725634 40Ap 0.742334 41Ap 0.776115 42Ap 0.808028 11App 0.817719 12App 0.839240 43Ap 0.856772 44Ap 0.876123 45Ap 0.899388 46Ap 0.923672 13App 0.925307 47Ap 0.941355 14App 0.955324 48Ap 0.958636 15App 0.958877 49Ap 0.976291 50Ap 1.058988 16App 1.061369 51Ap 1.089133 52Ap 1.096506 53Ap 1.116062 54Ap 1.193730 17App 1.220718 55Ap 1.231459 18App 1.288412 19App 1.300203 56Ap 1.300735 20App 1.378094 21App 1.398226 57Ap 1.407204 58Ap 1.436136 59Ap 1.522659 22App 1.618358 23App 1.666686 60Ap 1.744714 61Ap 1.789143 24App 1.849584 62Ap 1.883820 25App 1.891298 63Ap 1.929778 26App 1.939921 64Ap 1.952338 65Ap 1.976193 66Ap 2.001124 67Ap 2.013222 27App 2.066055 68Ap 2.097035 69Ap 2.109044 70Ap 2.164549 71Ap 2.272027 72Ap 2.333224 73Ap 2.416777 28App 2.423726 74Ap 2.433406 75Ap 2.501856 76Ap 2.579054 29App 2.595395 77Ap 2.635908 30App 2.652892 31App 2.686302 32App 2.778399 78Ap 2.805024 33App 2.927574 34App 2.972970 79Ap 3.070538 35App 3.115657 80Ap 3.138382 81Ap 3.173601 82Ap 3.182456 83Ap 3.260243 84Ap 3.341337 85Ap 3.388448 86Ap 3.437874 87Ap 3.811333 88Ap 3.876030 36App 7.707763 89Ap 7.720798 90Ap 7.766757 91Ap 9.179702 37App 10.138151 38App 10.138989 92Ap 10.139035 93Ap 10.144856 94Ap 10.208988 39App 53.923273 95Ap 53.978054 96Ap 54.189377 97Ap 128.428434 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38752752749255 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9391035343218164 Two-Electron Energy = 266.1085441225018826 Total Energy = -243.3875275274925798 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 4.605399153862 -0.359653174986 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13215 B = 0.00610 C = 0.00584 [cm^-1] Rotational constants: A = 3961.73781 B = 182.96338 C = 175.08694 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.2260035903E-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: -243.52189905958497 -2.43522e+02 1.33786e-02 @DF-RHF iter 1: -243.66291296110342 -1.41014e-01 4.22723e-04 @DF-RHF iter 2: -243.66384618910507 -9.33228e-04 7.48275e-05 DIIS @DF-RHF iter 3: -243.66390960097070 -6.34119e-05 2.75844e-05 DIIS @DF-RHF iter 4: -243.66391904285896 -9.44189e-06 7.07868e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66392005888841 -1.01603e-06 1.53811e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66392005888832 8.52651e-14 7.83426e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789514 2Ap -15.789432 3Ap -15.787252 4Ap -11.595732 5Ap -11.440127 6Ap -1.535204 7Ap -1.400466 8Ap -1.387147 9Ap -1.142972 10Ap -1.041996 11Ap -0.976962 12Ap -0.938347 13Ap -0.861700 14Ap -0.858977 1App -0.826239 15Ap -0.797590 2App -0.745551 16Ap -0.727184 3App -0.622280 4App -0.592861 Virtual: 17Ap -0.084504 18Ap -0.058650 19Ap -0.056298 5App -0.046500 20Ap -0.033245 21Ap -0.029368 22Ap -0.011631 6App -0.011163 23Ap -0.009948 24Ap 0.013450 7App 0.019623 25Ap 0.038871 26Ap 0.044446 27Ap 0.048677 8App 0.051698 28Ap 0.060279 9App 0.062002 10App 0.064365 29Ap 0.074237 30Ap 0.092733 31Ap 0.098500 11App 0.102007 12App 0.115424 32Ap 0.121358 13App 0.124363 33Ap 0.126010 34Ap 0.132187 35Ap 0.135185 14App 0.144681 36Ap 0.152475 37Ap 0.156581 38Ap 0.167454 15App 0.173753 39Ap 0.179144 16App 0.185964 40Ap 0.193537 41Ap 0.203580 42Ap 0.210866 17App 0.215450 43Ap 0.225635 18App 0.227990 44Ap 0.232641 45Ap 0.236946 46Ap 0.254043 19App 0.256741 47Ap 0.257479 48Ap 0.271265 49Ap 0.285577 20App 0.286640 50Ap 0.291999 51Ap 0.301768 52Ap 0.319045 21App 0.322702 53Ap 0.327753 22App 0.330381 23App 0.338118 54Ap 0.338354 55Ap 0.359914 56Ap 0.365975 57Ap 0.378410 58Ap 0.391666 59Ap 0.401510 24App 0.408370 25App 0.413310 60Ap 0.413511 61Ap 0.425475 62Ap 0.433281 26App 0.443047 63Ap 0.449217 64Ap 0.452454 65Ap 0.466912 27App 0.478669 66Ap 0.479288 67Ap 0.510287 68Ap 0.517525 28App 0.531854 69Ap 0.538856 29App 0.551667 30App 0.560277 70Ap 0.560859 71Ap 0.570080 31App 0.571957 72Ap 0.586984 32App 0.596131 33App 0.611039 73Ap 0.618829 34App 0.630980 74Ap 0.631907 75Ap 0.634323 76Ap 0.660289 35App 0.664429 77Ap 0.674340 78Ap 0.700030 79Ap 0.711794 80Ap 0.734813 36App 0.740330 81Ap 0.743875 82Ap 0.760684 37App 0.777074 83Ap 0.779687 38App 0.786677 84Ap 0.788734 85Ap 0.808979 86Ap 0.813563 87Ap 0.856342 88Ap 0.858184 89Ap 0.893807 90Ap 0.899828 39App 0.927761 91Ap 0.958789 40App 0.961502 92Ap 0.978563 93Ap 0.993681 41App 0.996030 94Ap 1.001511 95Ap 1.025753 96Ap 1.031175 97Ap 1.049026 42App 1.058394 43App 1.066419 98Ap 1.084511 44App 1.089150 45App 1.126402 99Ap 1.127473 100Ap 1.146009 101Ap 1.172416 46App 1.172622 47App 1.204913 102Ap 1.206798 103Ap 1.238077 48App 1.250431 104Ap 1.273059 105Ap 1.293449 49App 1.293776 106Ap 1.300108 107Ap 1.339172 108Ap 1.367856 50App 1.376365 109Ap 1.379444 110Ap 1.424931 111Ap 1.454856 112Ap 1.459365 113Ap 1.487855 51App 1.506954 114Ap 1.536729 52App 1.552796 115Ap 1.568336 116Ap 1.597140 117Ap 1.619729 118Ap 1.640105 53App 1.641341 119Ap 1.675665 54App 1.678646 55App 1.719876 120Ap 1.735945 56App 1.840169 57App 1.849712 121Ap 1.849753 58App 1.853126 122Ap 1.853148 59App 1.860599 123Ap 1.862933 60App 1.890539 124Ap 1.892270 125Ap 1.912335 61App 1.914841 126Ap 1.937836 127Ap 1.948259 128Ap 1.965164 129Ap 1.977279 62App 1.978960 130Ap 1.999910 131Ap 2.007282 132Ap 2.022043 133Ap 2.062732 134Ap 2.105923 63App 2.166889 64App 2.188098 135Ap 2.200612 65App 2.220501 136Ap 2.263232 137Ap 2.276572 138Ap 2.307574 139Ap 2.328456 140Ap 2.390101 141Ap 2.410941 142Ap 2.472107 66App 2.549544 143Ap 2.563499 67App 2.607955 144Ap 2.658453 68App 2.691400 145Ap 2.758649 146Ap 2.806011 147Ap 2.841651 148Ap 2.883859 69App 2.885023 149Ap 2.924857 150Ap 2.953361 70App 2.992306 71App 3.003392 151Ap 3.005361 152Ap 3.035929 153Ap 3.049217 154Ap 3.061331 72App 3.066224 73App 3.143320 74App 3.158837 155Ap 3.167001 75App 3.186211 156Ap 3.217290 157Ap 3.249866 158Ap 3.280526 76App 3.283443 159Ap 3.286702 77App 3.298788 78App 3.302741 160Ap 3.313347 79App 3.330198 161Ap 3.346446 80App 3.352747 162Ap 3.367095 163Ap 3.419528 164Ap 3.440775 165Ap 3.478548 81App 3.487082 82App 3.521894 166Ap 3.554796 167Ap 3.574619 168Ap 3.589320 83App 3.594799 84App 3.629187 169Ap 3.648079 85App 3.660499 170Ap 3.667467 171Ap 3.697061 86App 3.735629 172Ap 3.750055 173Ap 3.803809 87App 3.823615 174Ap 3.877616 88App 3.901971 89App 3.932623 175Ap 3.933777 176Ap 3.943991 90App 4.019422 177Ap 4.033365 91App 4.042822 178Ap 4.052558 179Ap 4.098830 92App 4.124948 180Ap 4.142372 93App 4.179762 181Ap 4.195482 94App 4.206311 95App 4.216875 182Ap 4.226722 183Ap 4.231457 96App 4.239328 184Ap 4.266532 185Ap 4.274983 97App 4.288080 186Ap 4.315683 98App 4.350291 187Ap 4.357703 99App 4.389089 188Ap 4.430151 189Ap 4.440423 100App 4.456823 190Ap 4.474251 191Ap 4.509984 192Ap 4.536847 193Ap 4.570834 194Ap 4.584359 195Ap 4.609523 196Ap 4.631871 101App 4.671956 197Ap 4.722560 198Ap 4.822219 199Ap 4.876437 200Ap 4.921929 201Ap 4.940496 202Ap 4.947394 102App 4.966756 103App 4.980992 203Ap 5.008254 104App 5.020290 204Ap 5.031171 105App 5.053143 106App 5.074239 205Ap 5.117352 107App 5.145588 108App 5.202179 206Ap 5.245076 109App 5.272824 207Ap 5.278292 208Ap 5.336650 209Ap 5.386967 110App 5.393221 111App 5.405359 210Ap 5.459415 211Ap 5.503101 112App 5.515881 212Ap 5.559362 113App 5.571933 213Ap 5.572793 114App 5.612118 214Ap 5.637041 215Ap 5.677023 115App 5.744194 216Ap 5.786523 116App 5.795320 217Ap 5.822373 117App 5.852541 118App 5.867166 218Ap 5.896221 219Ap 5.941767 220Ap 5.995519 119App 6.012876 221Ap 6.042412 120App 6.085539 222Ap 6.110058 223Ap 6.149905 224Ap 6.172486 225Ap 6.321432 226Ap 6.442594 227Ap 6.606699 228Ap 6.737918 229Ap 6.821528 230Ap 6.974188 231Ap 7.055382 232Ap 7.134272 233Ap 7.166560 234Ap 7.322666 121App 10.017085 235Ap 10.042649 122App 10.072692 236Ap 10.073297 123App 10.073603 237Ap 10.082783 124App 10.087063 238Ap 10.103575 239Ap 10.106148 240Ap 10.203502 125App 12.553048 241Ap 12.564661 126App 12.572867 242Ap 12.627690 243Ap 12.658750 244Ap 17.056492 245Ap 24.427671 246Ap 24.739181 247Ap 34.020998 248Ap 34.093473 249Ap 34.549644 127App 84.007945 250Ap 84.032414 251Ap 84.154805 252Ap 88.267273 253Ap 289.019195 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66392005888832 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4988393386075813 Two-Electron Energy = 266.3918873953919046 Total Energy = -243.6639200588883227 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: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0097 Y: 0.5629 Z: 0.0000 Total: 0.5629 Dipole Moment: [D] X: 0.0247 Y: 1.4306 Z: 0.0000 Total: 1.4308 *** tstop() called on g1 at Wed Mar 13 12:55:04 2019 Module time: user time = 90.38 seconds = 1.51 minutes system time = 0.46 seconds = 0.01 minutes total time = 33 seconds = 0.55 minutes Total time: user time = 3120.16 seconds = 52.00 minutes system time = 26.95 seconds = 0.45 minutes total time = 1089 seconds = 18.15 minutes *** tstart() called on g1 *** at Wed Mar 13 12:55:04 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6639200588883227 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393030758940173 [Eh] Opposite-Spin Energy = -0.8068211464683939 [Eh] Correlation Energy = -1.0461242223624112 [Eh] Total Energy = -244.7100442812507310 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797676919646724 [Eh] SCS Opposite-Spin Energy = -0.9681853757620726 [Eh] SCS Correlation Energy = -1.0479530677267450 [Eh] SCS Total Energy = -244.7118731266150746 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:55:08 2019 Module time: user time = 10.55 seconds = 0.18 minutes system time = 0.31 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3130.71 seconds = 52.18 minutes system time = 27.26 seconds = 0.45 minutes total time = 1093 seconds = 18.22 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71004428125073) ==> 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 12:55:08 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: cs Full point group: Cs 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 4.605399153862 -0.359653174986 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13215 B = 0.00610 C = 0.00584 [cm^-1] Rotational constants: A = 3961.73781 B = 182.96338 C = 175.08694 [MHz] Nuclear repulsion = 308.197717917905493 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' 97 97 0 0 0 0 A" 39 39 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 2.7796622270E-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: -288.41725658532482 -2.88417e+02 2.59150e-01 @DF-RHF iter 1: -428.36450128036876 -1.39947e+02 2.48775e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -419.11675275451648 9.24775e+00 2.06861e-01 DIIS @DF-RHF iter 3: -507.46177229050170 -8.83450e+01 1.11386e-01 DIIS @DF-RHF iter 4: -442.90188446505817 6.45599e+01 1.03676e-01 DIIS @DF-RHF iter 5: -519.86599090288496 -7.69641e+01 6.89477e-02 DIIS @DF-RHF iter 6: -538.38235829260884 -1.85164e+01 2.36726e-02 DIIS @DF-RHF iter 7: -540.05619606558264 -1.67384e+00 1.03114e-02 DIIS @DF-RHF iter 8: -540.21943857003168 -1.63243e-01 4.02383e-03 DIIS @DF-RHF iter 9: -540.23971311267610 -2.02745e-02 1.20189e-03 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.24370018505272 -3.98707e-03 2.36592e-05 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.24370191483661 -1.72978e-06 2.67791e-08 SOSCF, nmicro = 10 @DF-RHF iter 12: -540.24370191483854 -1.93268e-12 7.08321e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.682610 2Ap -15.664292 3Ap -15.651871 4Ap -11.475443 5Ap -11.329111 6Ap -7.573284 7Ap -5.422758 8Ap -5.421301 1App -5.420861 9Ap -2.116426 10Ap -2.116028 2App -2.115569 3App -2.114079 11Ap -2.114051 12Ap -1.400564 13Ap -1.261143 14Ap -1.254965 15Ap -1.012749 16Ap -0.915272 17Ap -0.855213 18Ap -0.818232 19Ap -0.744286 20Ap -0.738036 21Ap -0.718176 4App -0.703990 22Ap -0.673119 5App -0.629603 23Ap -0.605663 6App -0.508638 7App -0.462047 24Ap -0.245014 25Ap -0.237773 8App -0.236327 Virtual: 26Ap 0.095891 9App 0.129031 27Ap 0.129842 28Ap 0.167374 29Ap 0.192515 30Ap 0.205029 10App 0.220796 31Ap 0.229971 32Ap 0.254177 33Ap 0.328550 34Ap 0.341156 35Ap 0.438027 36Ap 0.448189 37Ap 0.488979 38Ap 0.571350 11App 0.589524 39Ap 0.613589 40Ap 0.644646 12App 0.654283 41Ap 0.668122 42Ap 0.682194 13App 0.693626 43Ap 0.700140 44Ap 0.705831 45Ap 0.718549 46Ap 0.752751 14App 0.754385 47Ap 0.757935 15App 0.758067 48Ap 0.808748 49Ap 0.813353 16App 0.836273 50Ap 0.843944 51Ap 0.868794 52Ap 0.876679 53Ap 0.888310 17App 0.931734 18App 0.961983 54Ap 0.967709 55Ap 1.010863 56Ap 1.035585 19App 1.061225 57Ap 1.068157 58Ap 1.183935 59Ap 1.233840 60Ap 1.269754 61Ap 1.321710 20App 1.346171 21App 1.401132 22App 1.423873 62Ap 1.427292 23App 1.501496 24App 1.528217 63Ap 1.534011 64Ap 1.555336 65Ap 1.647018 25App 1.732599 26App 1.797259 66Ap 1.861373 67Ap 1.910601 27App 1.967914 68Ap 2.005321 28App 2.010430 69Ap 2.046495 29App 2.060675 70Ap 2.075741 71Ap 2.101770 72Ap 2.128532 73Ap 2.131325 30App 2.190967 74Ap 2.220643 75Ap 2.245881 76Ap 2.289486 77Ap 2.399081 78Ap 2.463255 79Ap 2.543940 80Ap 2.545459 31App 2.548725 81Ap 2.622358 82Ap 2.706780 32App 2.721735 83Ap 2.758457 33App 2.774967 34App 2.803454 35App 2.905403 84Ap 2.925214 36App 3.049439 37App 3.099097 85Ap 3.193390 38App 3.235682 86Ap 3.263374 87Ap 3.299872 88Ap 3.308114 89Ap 3.383395 90Ap 3.464366 91Ap 3.507469 92Ap 3.571117 93Ap 3.942276 94Ap 3.998236 39App 19.291946 95Ap 19.323016 96Ap 19.441303 97Ap 56.578811 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.24370191483854 => Energetics <= Nuclear Repulsion Energy = 308.1977179179054929 One-Electron Energy = -1460.4058543623159494 Two-Electron Energy = 611.9644345295719177 Total Energy = -540.2437019148385389 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.605399153862 -0.359653174986 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13215 B = 0.00610 C = 0.00584 [cm^-1] Rotational constants: A = 3961.73781 B = 182.96338 C = 175.08694 [MHz] Nuclear repulsion = 308.197717917905493 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.2260035903E-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: -540.38267790717487 -5.40383e+02 1.34319e-02 @DF-RHF iter 1: -540.53308971759452 -1.50412e-01 4.46195e-04 @DF-RHF iter 2: -540.53471300035437 -1.62328e-03 8.83314e-05 DIIS @DF-RHF iter 3: -540.53485682849157 -1.43828e-04 3.59521e-05 DIIS @DF-RHF iter 4: -540.53487735749502 -2.05290e-05 1.04425e-05 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.53488140109175 -4.04360e-06 1.09999e-08 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.53488140109459 -2.84217e-12 1.32382e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.677860 2Ap -15.660558 3Ap -15.651182 4Ap -11.470653 5Ap -11.321737 6Ap -7.592336 7Ap -5.440994 8Ap -5.440377 1App -5.440179 9Ap -2.135019 10Ap -2.134813 2App -2.134580 3App -2.133868 11Ap -2.133855 12Ap -1.411012 13Ap -1.272789 14Ap -1.266728 15Ap -1.020119 16Ap -0.919587 17Ap -0.853242 18Ap -0.816349 19Ap -0.743445 20Ap -0.738740 21Ap -0.730434 4App -0.702780 22Ap -0.670242 5App -0.628073 23Ap -0.605134 6App -0.506771 7App -0.461655 24Ap -0.260646 25Ap -0.253130 8App -0.251591 Virtual: 26Ap 0.016691 27Ap 0.045974 28Ap 0.066120 29Ap 0.087214 9App 0.087473 30Ap 0.089443 31Ap 0.104027 10App 0.105432 11App 0.114541 32Ap 0.116387 33Ap 0.129591 34Ap 0.152439 12App 0.159442 35Ap 0.161573 36Ap 0.173183 13App 0.180578 37Ap 0.190014 14App 0.198097 38Ap 0.206274 15App 0.211122 39Ap 0.217107 40Ap 0.234612 16App 0.236196 41Ap 0.243477 42Ap 0.251426 17App 0.257962 43Ap 0.258452 44Ap 0.269698 45Ap 0.278943 46Ap 0.286662 18App 0.290455 19App 0.300237 47Ap 0.302300 48Ap 0.309221 49Ap 0.322457 50Ap 0.326637 20App 0.330728 51Ap 0.339491 21App 0.341188 52Ap 0.355666 53Ap 0.357350 22App 0.363950 54Ap 0.367947 55Ap 0.381460 23App 0.391517 56Ap 0.392446 57Ap 0.408543 58Ap 0.412550 24App 0.426568 59Ap 0.433850 25App 0.435664 60Ap 0.439068 26App 0.449121 61Ap 0.461572 27App 0.462425 62Ap 0.468436 63Ap 0.475121 64Ap 0.488031 65Ap 0.499630 66Ap 0.512472 28App 0.516975 67Ap 0.524393 68Ap 0.527523 29App 0.530311 69Ap 0.535050 30App 0.551150 70Ap 0.553206 71Ap 0.564670 72Ap 0.570029 73Ap 0.585512 74Ap 0.589765 31App 0.594995 32App 0.603117 75Ap 0.605660 33App 0.625273 76Ap 0.633650 34App 0.645231 77Ap 0.650196 78Ap 0.654554 79Ap 0.675733 35App 0.677887 80Ap 0.684801 36App 0.700410 81Ap 0.706802 82Ap 0.721940 37App 0.732057 83Ap 0.754416 38App 0.775807 84Ap 0.791304 85Ap 0.800896 86Ap 0.832729 87Ap 0.843270 39App 0.854901 88Ap 0.875727 89Ap 0.883163 40App 0.889554 90Ap 0.894872 41App 0.908841 91Ap 0.909737 92Ap 0.928502 93Ap 0.958139 94Ap 0.969533 95Ap 1.008274 96Ap 1.022906 42App 1.041964 97Ap 1.050618 98Ap 1.072067 43App 1.077836 99Ap 1.098861 100Ap 1.111532 44App 1.114180 101Ap 1.130808 102Ap 1.137806 103Ap 1.162283 45App 1.174294 46App 1.181726 104Ap 1.186983 105Ap 1.213976 47App 1.217400 48App 1.243009 106Ap 1.247306 49App 1.261995 107Ap 1.262572 50App 1.262596 108Ap 1.269329 109Ap 1.285523 51App 1.286351 110Ap 1.305211 52App 1.310566 111Ap 1.319931 53App 1.323645 112Ap 1.328704 113Ap 1.349195 54App 1.375400 114Ap 1.397487 115Ap 1.415483 55App 1.425588 116Ap 1.431674 117Ap 1.472862 118Ap 1.489882 119Ap 1.493567 56App 1.502511 120Ap 1.547107 121Ap 1.559737 122Ap 1.575534 57App 1.579482 123Ap 1.613408 124Ap 1.620404 58App 1.626977 125Ap 1.663228 59App 1.671541 126Ap 1.685318 127Ap 1.717207 128Ap 1.735691 60App 1.757132 129Ap 1.757772 130Ap 1.799900 61App 1.803679 131Ap 1.811333 62App 1.843093 132Ap 1.864580 63App 1.907668 133Ap 1.922607 64App 1.927765 134Ap 1.966372 65App 1.975844 135Ap 2.002198 66App 2.015818 136Ap 2.036693 137Ap 2.066473 138Ap 2.089573 67App 2.105918 139Ap 2.115829 140Ap 2.124582 141Ap 2.140279 142Ap 2.190273 143Ap 2.229310 68App 2.305014 144Ap 2.392228 145Ap 2.441555 146Ap 2.511919 147Ap 2.531862 148Ap 2.580936 69App 2.667370 149Ap 2.692174 70App 2.726460 150Ap 2.779072 71App 2.820346 151Ap 2.873231 152Ap 2.921674 153Ap 2.959786 72App 3.001742 154Ap 3.004619 155Ap 3.050853 156Ap 3.072254 73App 3.109097 157Ap 3.121216 74App 3.123443 158Ap 3.155992 159Ap 3.170282 160Ap 3.186408 75App 3.189856 76App 3.260732 77App 3.276511 161Ap 3.285360 78App 3.313918 162Ap 3.337315 163Ap 3.366285 164Ap 3.398270 79App 3.403552 165Ap 3.407522 80App 3.419837 81App 3.425043 166Ap 3.437055 82App 3.447923 167Ap 3.463786 83App 3.475419 168Ap 3.484176 169Ap 3.541605 170Ap 3.557116 84App 3.602492 171Ap 3.610814 85App 3.622866 172Ap 3.623676 86App 3.623850 87App 3.638854 173Ap 3.639461 88App 3.644850 174Ap 3.664320 175Ap 3.676425 176Ap 3.695490 177Ap 3.705358 89App 3.718975 178Ap 3.721113 90App 3.748743 91App 3.784432 179Ap 3.785755 180Ap 3.793133 181Ap 3.820837 92App 3.873130 182Ap 3.882876 183Ap 3.923397 93App 3.948331 184Ap 3.997101 94App 4.016663 185Ap 4.053227 95App 4.063525 186Ap 4.067111 96App 4.139481 187Ap 4.153739 97App 4.163886 188Ap 4.176623 189Ap 4.227077 98App 4.258721 190Ap 4.264537 99App 4.297899 100App 4.320428 191Ap 4.336290 192Ap 4.350174 101App 4.351276 102App 4.358016 193Ap 4.370187 194Ap 4.393795 103App 4.410402 195Ap 4.434922 104App 4.469432 196Ap 4.476544 105App 4.518559 197Ap 4.548574 198Ap 4.556741 106App 4.577679 199Ap 4.602425 200Ap 4.627561 201Ap 4.658480 202Ap 4.696379 203Ap 4.706530 204Ap 4.735410 205Ap 4.757230 107App 4.792213 206Ap 4.850041 207Ap 4.939892 208Ap 4.984817 209Ap 5.025594 210Ap 5.050401 211Ap 5.058865 212Ap 5.073756 108App 5.092634 109App 5.093882 110App 5.138265 213Ap 5.149272 214Ap 5.161859 111App 5.182554 112App 5.199333 215Ap 5.249794 113App 5.267523 114App 5.324998 216Ap 5.366736 217Ap 5.394136 115App 5.397325 218Ap 5.463128 219Ap 5.507199 116App 5.516826 117App 5.525979 220Ap 5.583787 221Ap 5.628058 118App 5.642581 222Ap 5.682468 119App 5.689225 223Ap 5.691852 120App 5.739070 224Ap 5.757571 225Ap 5.802150 121App 5.863891 226Ap 5.907962 122App 5.914987 227Ap 5.947854 123App 5.969545 124App 5.991605 228Ap 6.013645 229Ap 6.067689 230Ap 6.127604 125App 6.141180 231Ap 6.166845 126App 6.211473 232Ap 6.235200 233Ap 6.276827 234Ap 6.291125 235Ap 6.447792 236Ap 6.576815 237Ap 6.733687 238Ap 6.860036 239Ap 6.947309 240Ap 7.101456 241Ap 7.179492 242Ap 7.265761 243Ap 7.286188 244Ap 7.449370 245Ap 24.552383 246Ap 24.857834 247Ap 34.138346 248Ap 34.224856 249Ap 34.675977 127App 35.372940 250Ap 35.393753 251Ap 35.500478 252Ap 43.771918 253Ap 118.863335 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.53488140109459 => Energetics <= Nuclear Repulsion Energy = 308.1977179179054929 One-Electron Energy = -1460.5042366442958155 Two-Electron Energy = 611.7716373252957283 Total Energy = -540.5348814010945944 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: 217.5736 Y: -16.9912 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -224.7708 Y: 18.0753 Z: 0.0000 Dipole Moment: [e a0] X: -7.1972 Y: 1.0842 Z: 0.0000 Total: 7.2784 Dipole Moment: [D] X: -18.2936 Y: 2.7557 Z: 0.0000 Total: 18.5000 *** tstop() called on g1 at Wed Mar 13 12:55:40 2019 Module time: user time = 103.65 seconds = 1.73 minutes system time = 1.07 seconds = 0.02 minutes total time = 32 seconds = 0.53 minutes Total time: user time = 3234.36 seconds = 53.91 minutes system time = 28.33 seconds = 0.47 minutes total time = 1125 seconds = 18.75 minutes *** tstart() called on g1 *** at Wed Mar 13 12:55:40 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5348814010945944 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4549251447583569 [Eh] Opposite-Spin Energy = -1.1922668775768850 [Eh] Correlation Energy = -1.6471920223352419 [Eh] Total Energy = -542.1820734234298698 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1516417149194523 [Eh] SCS Opposite-Spin Energy = -1.4307202530922620 [Eh] SCS Correlation Energy = -1.5823619680117142 [Eh] SCS Total Energy = -542.1172433691062906 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:55:45 2019 Module time: user time = 13.55 seconds = 0.23 minutes system time = 0.43 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3247.91 seconds = 54.13 minutes system time = 28.76 seconds = 0.48 minutes total time = 1130 seconds = 18.83 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.18207342342987) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.047611391958 0.000000000000 0.000000000000 2 -542.182073423430 -84.376202138067 -84.376202138067 => 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 -84.376202 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 12:55:45 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: cs Full point group: Cs 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 4.705171193650 -0.352904836192 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13210 B = 0.00585 C = 0.00561 [cm^-1] Rotational constants: A = 3960.25318 B = 175.51450 C = 168.25094 [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' 97 97 0 0 0 0 A" 39 39 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 2.7797517737E-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: -30.96846950139146 -3.09685e+01 2.52830e-01 Occupation by irrep: Ap App DOCC [ 9, 4 ] @DF-RHF iter 1: -167.14852695214998 -1.36180e+02 2.75436e-01 @DF-RHF iter 2: -290.11296506310862 -1.22964e+02 1.55674e-01 DIIS @DF-RHF iter 3: -295.21513485087678 -5.10217e+00 3.20785e-02 DIIS @DF-RHF iter 4: -296.67733815185250 -1.46220e+00 7.87046e-03 DIIS @DF-RHF iter 5: -296.72388822158825 -4.65501e-02 1.41327e-03 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.72667131515783 -2.78309e-03 2.16288e-05 SOSCF, nmicro = 8 @DF-RHF iter 7: -296.72667374796038 -2.43280e-06 3.72481e-08 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.72667374796868 -8.29914e-12 1.71951e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.437516 2Ap -5.286036 3Ap -5.285858 1App -5.285768 4Ap -1.979576 5Ap -1.979541 2App -1.979452 3App -1.979259 6Ap -1.979249 7Ap -0.584168 4App -0.105714 8Ap -0.105514 9Ap -0.104721 Virtual: 10Ap 0.183202 11Ap 0.229657 12Ap 0.271341 13Ap 0.323937 5App 0.328963 14Ap 0.341924 15Ap 0.397967 16Ap 0.423716 17Ap 0.453637 6App 0.491829 18Ap 0.505726 19Ap 0.574200 20Ap 0.605071 7App 0.627848 21Ap 0.638365 22Ap 0.682516 8App 0.706385 23Ap 0.711221 24Ap 0.751406 25Ap 0.789475 9App 0.797549 10App 0.822228 26Ap 0.835989 27Ap 0.856437 28Ap 0.874091 29Ap 0.880750 11App 0.889362 12App 0.889625 30Ap 0.890209 31Ap 0.898834 13App 0.962774 32Ap 0.972400 33Ap 1.027788 34Ap 1.069011 35Ap 1.180027 36Ap 1.184590 37Ap 1.227715 38Ap 1.333593 39Ap 1.388048 14App 1.622568 40Ap 1.684488 41Ap 1.758201 42Ap 1.784858 43Ap 1.832256 44Ap 1.861778 45Ap 1.895748 46Ap 1.978288 15App 2.047718 47Ap 2.051611 16App 2.119474 17App 2.153405 48Ap 2.158453 49Ap 2.215454 18App 2.251781 50Ap 2.273046 19App 2.286311 51Ap 2.316718 20App 2.351496 21App 2.370427 52Ap 2.375738 53Ap 2.421348 54Ap 2.447253 55Ap 2.482422 22App 2.489685 56Ap 2.544285 23App 2.557876 57Ap 2.688448 58Ap 2.733476 59Ap 2.754491 24App 2.783684 60Ap 2.805263 25App 2.944477 61Ap 2.948762 26App 2.954088 62Ap 3.028813 63Ap 3.071138 64Ap 3.142909 27App 3.227211 65Ap 3.233497 66Ap 3.250795 67Ap 3.314068 68Ap 3.361503 69Ap 3.463963 70Ap 3.532657 28App 3.556016 71Ap 3.602531 72Ap 3.702769 73Ap 3.988716 29App 4.002267 30App 4.028056 31App 4.099453 32App 4.144089 33App 4.159269 34App 4.200866 35App 4.330319 74Ap 4.341976 75Ap 4.376289 36App 4.442737 76Ap 4.449789 37App 4.477137 77Ap 4.536274 78Ap 4.705112 79Ap 4.849642 80Ap 4.969673 81Ap 5.078014 82Ap 5.129004 38App 5.273304 83Ap 5.308207 84Ap 5.499808 85Ap 5.938140 86Ap 6.260491 87Ap 6.295507 88Ap 6.383402 89Ap 6.434655 39App 19.426323 90Ap 19.452791 91Ap 19.527475 92Ap 19.577168 93Ap 19.775583 94Ap 26.782369 95Ap 26.906064 96Ap 26.997873 97Ap 56.706183 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.72667374796868 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -525.2686035243984861 Two-Electron Energy = 228.5419297764298108 Total Energy = -296.7266737479686753 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.705171193650 -0.352904836192 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13210 B = 0.00585 C = 0.00561 [cm^-1] Rotational constants: A = 3960.25318 B = 175.51450 C = 168.25094 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.2512142132E-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: -296.73116655118571 -2.96731e+02 1.18570e-03 @DF-RHF iter 1: -296.74242775737213 -1.12612e-02 1.57750e-04 @DF-RHF iter 2: -296.74344199606844 -1.01424e-03 4.92907e-05 DIIS @DF-RHF iter 3: -296.74357971725266 -1.37721e-04 1.28636e-05 DIIS @DF-RHF iter 4: -296.74358386651056 -4.14926e-06 4.42803e-06 SOSCF, nmicro = 8 @DF-RHF iter 5: -296.74358454662740 -6.80117e-07 3.06243e-09 SOSCF, nmicro = 8 @DF-RHF iter 6: -296.74358454662729 1.13687e-13 2.62362e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -7.464612 2Ap -5.312798 1App -5.312796 3Ap -5.312795 4Ap -2.006699 5Ap -2.006697 2App -2.006697 6Ap -2.006691 3App -2.006691 7Ap -0.607688 4App -0.126089 8Ap -0.126070 9Ap -0.126041 Virtual: 10Ap 0.126222 11Ap 0.155996 12Ap 0.179542 5App 0.182480 13Ap 0.184221 14Ap 0.188710 15Ap 0.214002 6App 0.219121 16Ap 0.236321 17Ap 0.244712 18Ap 0.259939 7App 0.264056 19Ap 0.286639 20Ap 0.301537 8App 0.303574 21Ap 0.316138 22Ap 0.320741 23Ap 0.326549 9App 0.329589 10App 0.338974 24Ap 0.348801 11App 0.365104 12App 0.369855 25Ap 0.370537 26Ap 0.380069 27Ap 0.383639 28Ap 0.388822 29Ap 0.394290 30Ap 0.415508 13App 0.421847 31Ap 0.425393 14App 0.431676 32Ap 0.434153 33Ap 0.448093 15App 0.451352 34Ap 0.463330 35Ap 0.478705 16App 0.480026 36Ap 0.491322 37Ap 0.502419 17App 0.502698 38Ap 0.512679 18App 0.533364 39Ap 0.539311 40Ap 0.546960 19App 0.549494 41Ap 0.564873 42Ap 0.569096 20App 0.575172 43Ap 0.575709 21App 0.581580 44Ap 0.598513 45Ap 0.605177 22App 0.618870 46Ap 0.623877 47Ap 0.628671 48Ap 0.644554 49Ap 0.661726 50Ap 0.671885 23App 0.677078 51Ap 0.678511 24App 0.683990 52Ap 0.696464 25App 0.719453 53Ap 0.719933 54Ap 0.724927 26App 0.729497 27App 0.739184 55Ap 0.741321 56Ap 0.749426 28App 0.752512 29App 0.766469 57Ap 0.770683 58Ap 0.773669 30App 0.784074 59Ap 0.797864 60Ap 0.803623 61Ap 0.820791 31App 0.824363 62Ap 0.840181 63Ap 0.853080 64Ap 0.865506 65Ap 0.876893 66Ap 0.886812 67Ap 0.903442 32App 0.905391 33App 0.915694 68Ap 0.918421 69Ap 0.957549 34App 0.981744 70Ap 0.991611 71Ap 1.021208 35App 1.022350 72Ap 1.043888 73Ap 1.050126 74Ap 1.089734 75Ap 1.119433 76Ap 1.130808 77Ap 1.149316 36App 1.151958 78Ap 1.215803 79Ap 1.232861 80Ap 1.276675 37App 1.338713 81Ap 1.351088 82Ap 1.380073 38App 1.386994 83Ap 1.388093 39App 1.391526 84Ap 1.398176 40App 1.406446 41App 1.417292 85Ap 1.419238 86Ap 1.425990 42App 1.434919 87Ap 1.453907 88Ap 1.474806 43App 1.482720 89Ap 1.483449 44App 1.499062 90Ap 1.505472 91Ap 1.508198 45App 1.512835 92Ap 1.515415 46App 1.545395 93Ap 1.546837 94Ap 1.557657 95Ap 1.592579 47App 1.607977 96Ap 1.610104 97Ap 1.613229 48App 1.642371 98Ap 1.652648 99Ap 1.671918 49App 1.673098 100Ap 1.677557 50App 1.697751 51App 1.704228 101Ap 1.706654 102Ap 1.717679 103Ap 1.723028 52App 1.741876 104Ap 1.751312 105Ap 1.762420 106Ap 1.770027 107Ap 1.795308 53App 1.802892 54App 1.818034 108Ap 1.837087 109Ap 1.852310 110Ap 1.872136 111Ap 1.901583 55App 1.906347 112Ap 1.913728 113Ap 1.933541 114Ap 1.947939 56App 1.956086 115Ap 1.968779 57App 2.031376 116Ap 2.037363 58App 2.040218 117Ap 2.056124 59App 2.067102 118Ap 2.090557 119Ap 2.126791 120Ap 2.137817 121Ap 2.170090 60App 2.176732 122Ap 2.198649 123Ap 2.250088 61App 2.250872 62App 2.273900 124Ap 2.315908 125Ap 2.402993 126Ap 2.423133 63App 2.478380 64App 2.494284 127Ap 2.504344 128Ap 2.515182 129Ap 2.570575 130Ap 2.605144 131Ap 2.631508 65App 2.701433 132Ap 2.719506 66App 2.787665 133Ap 2.805344 134Ap 2.901266 135Ap 2.975278 136Ap 3.002662 137Ap 3.157875 138Ap 3.196625 139Ap 3.220774 140Ap 3.348213 141Ap 3.359729 142Ap 3.563771 143Ap 3.614406 67App 3.737452 68App 3.749472 144Ap 3.749961 69App 3.751391 145Ap 3.761866 70App 3.768653 146Ap 3.771990 147Ap 3.804441 71App 3.813044 148Ap 3.827778 72App 3.852829 73App 3.920548 74App 3.939511 149Ap 3.953923 75App 3.961610 76App 3.977844 150Ap 4.026164 151Ap 4.039645 77App 4.044362 152Ap 4.126787 78App 4.128847 79App 4.135323 153Ap 4.157105 154Ap 4.171976 155Ap 4.242544 156Ap 4.253641 80App 4.285777 157Ap 4.313952 81App 4.339299 158Ap 4.347788 159Ap 4.357032 160Ap 4.414700 82App 4.432966 161Ap 4.471563 83App 4.472645 84App 4.494971 162Ap 4.515563 163Ap 4.554701 85App 4.586941 164Ap 4.605400 165Ap 4.665195 86App 4.690424 166Ap 4.692506 167Ap 4.698662 87App 4.699964 88App 4.724061 89App 4.744840 168Ap 4.749079 169Ap 4.771739 90App 4.782029 91App 4.803722 170Ap 4.819867 171Ap 4.823058 172Ap 4.848708 92App 4.877467 173Ap 4.878913 93App 4.889197 174Ap 4.892253 94App 4.920544 95App 4.938477 175Ap 4.943926 96App 4.959696 176Ap 4.967466 97App 4.975188 177Ap 4.985383 98App 4.993401 178Ap 4.997210 99App 5.011073 179Ap 5.032224 180Ap 5.058866 181Ap 5.082024 182Ap 5.107259 100App 5.121617 183Ap 5.127888 101App 5.139308 184Ap 5.148822 185Ap 5.200177 186Ap 5.217832 102App 5.227697 187Ap 5.281474 188Ap 5.286422 189Ap 5.343668 103App 5.346767 190Ap 5.390569 191Ap 5.432835 192Ap 5.507295 193Ap 5.517212 104App 5.547371 194Ap 5.548225 195Ap 5.590128 196Ap 5.599106 197Ap 5.658136 198Ap 5.735523 199Ap 5.840206 200Ap 5.889619 201Ap 5.908758 202Ap 5.976413 203Ap 5.984488 105App 6.033296 204Ap 6.113528 106App 6.144514 205Ap 6.257226 206Ap 6.279492 107App 6.281323 108App 6.368818 109App 6.418194 207Ap 6.423307 110App 6.504242 208Ap 6.519387 111App 6.524930 112App 6.572936 209Ap 6.600698 113App 6.650994 210Ap 6.679910 114App 6.810601 211Ap 6.813844 115App 6.843067 212Ap 6.854731 213Ap 6.991606 214Ap 7.032831 116App 7.118209 215Ap 7.184012 216Ap 7.194066 117App 7.249807 118App 7.343087 217Ap 7.353414 119App 7.402379 120App 7.443029 121App 7.463516 122App 7.471038 218Ap 7.517517 123App 7.568345 124App 7.613140 219Ap 7.652362 220Ap 7.718406 125App 7.814596 221Ap 7.884145 126App 7.951867 222Ap 8.004695 223Ap 8.019470 224Ap 8.112442 225Ap 8.153728 226Ap 8.230922 227Ap 8.395866 228Ap 8.435348 229Ap 8.731360 230Ap 8.764992 231Ap 8.892346 232Ap 8.895649 233Ap 8.998169 234Ap 9.473160 235Ap 9.518554 236Ap 9.563395 237Ap 9.654642 238Ap 9.859349 239Ap 9.913894 240Ap 11.541211 241Ap 11.723794 242Ap 14.990938 243Ap 15.054810 244Ap 15.412912 127App 35.500147 245Ap 35.518016 246Ap 35.609533 247Ap 43.873483 248Ap 67.437343 249Ap 67.622425 250Ap 94.739707 251Ap 94.844307 252Ap 95.313085 253Ap 118.984389 Final Occupation by Irrep: Ap App DOCC [ 9, 4 ] Energy converged. @DF-RHF Final Energy: -296.74358454662729 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6424416103861859 Two-Electron Energy = 227.8988570637589248 Total Energy = -296.7435845466272895 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: 222.2871 Y: -16.6723 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -231.1802 Y: 17.3391 Z: 0.0000 Dipole Moment: [e a0] X: -8.8931 Y: 0.6668 Z: 0.0000 Total: 8.9181 Dipole Moment: [D] X: -22.6040 Y: 1.6948 Z: 0.0000 Total: 22.6675 *** tstop() called on g1 at Wed Mar 13 12:56:12 2019 Module time: user time = 81.52 seconds = 1.36 minutes system time = 0.50 seconds = 0.01 minutes total time = 27 seconds = 0.45 minutes Total time: user time = 3329.82 seconds = 55.50 minutes system time = 29.26 seconds = 0.49 minutes total time = 1157 seconds = 19.28 minutes *** tstart() called on g1 *** at Wed Mar 13 12:56:12 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -296.7435845466272895 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2121273486681123 [Eh] Opposite-Spin Energy = -0.3815966650731063 [Eh] Correlation Energy = -0.5937240137412186 [Eh] Total Energy = -297.3373085603685126 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0707091162227041 [Eh] SCS Opposite-Spin Energy = -0.4579159980877275 [Eh] SCS Correlation Energy = -0.5286251143104317 [Eh] SCS Total Energy = -297.2722096609377331 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:56:16 2019 Module time: user time = 9.75 seconds = 0.16 minutes system time = 0.28 seconds = 0.00 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3339.57 seconds = 55.66 minutes system time = 29.54 seconds = 0.49 minutes total time = 1161 seconds = 19.35 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.33730856036851) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on g1 *** at Wed Mar 13 12:56:16 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: cs Full point group: Cs 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) 4.705171193650 -0.352904836192 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13210 B = 0.00585 C = 0.00561 [cm^-1] Rotational constants: A = 3960.25318 B = 175.51450 C = 168.25094 [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' 97 97 0 0 0 0 A" 39 39 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 2.7797517737E-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: -241.09118781086002 -2.41091e+02 8.26519e-02 @DF-RHF iter 1: -243.22968184832115 -2.13849e+00 1.03476e-02 @DF-RHF iter 2: -243.36115823420329 -1.31476e-01 4.27443e-03 DIIS @DF-RHF iter 3: -243.38506335839114 -2.39051e-02 1.01876e-03 DIIS @DF-RHF iter 4: -243.38733181011426 -2.26845e-03 2.55745e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.38750835323103 -1.76543e-04 8.44682e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.38750835507750 -1.84647e-09 4.59374e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.793834 2Ap -15.792182 3Ap -15.791981 4Ap -11.601084 5Ap -11.447505 6Ap -1.525447 7Ap -1.389826 8Ap -1.375719 9Ap -1.136061 10Ap -1.037867 11Ap -0.979952 12Ap -0.940642 13Ap -0.865166 14Ap -0.861585 1App -0.827951 15Ap -0.801266 2App -0.746787 16Ap -0.727882 3App -0.623844 4App -0.594392 Virtual: 17Ap -0.030349 5App 0.006746 18Ap 0.007708 19Ap 0.024895 20Ap 0.048289 21Ap 0.076169 22Ap 0.091080 23Ap 0.112454 6App 0.116585 24Ap 0.120242 7App 0.145319 25Ap 0.163408 26Ap 0.175589 27Ap 0.221935 28Ap 0.254832 29Ap 0.315446 30Ap 0.331139 31Ap 0.370066 8App 0.470470 32Ap 0.496888 33Ap 0.521154 9App 0.533835 34Ap 0.544906 35Ap 0.567416 36Ap 0.575692 37Ap 0.697050 38Ap 0.709213 10App 0.723517 39Ap 0.725601 40Ap 0.742451 41Ap 0.776176 42Ap 0.803462 11App 0.817729 12App 0.839265 43Ap 0.856969 44Ap 0.876541 45Ap 0.901112 46Ap 0.922505 13App 0.926036 47Ap 0.941683 14App 0.957709 48Ap 0.961167 15App 0.961408 49Ap 0.975083 50Ap 1.053002 16App 1.063555 51Ap 1.086819 52Ap 1.096648 53Ap 1.115116 54Ap 1.193340 55Ap 1.220281 17App 1.220403 18App 1.288395 56Ap 1.300062 19App 1.300202 20App 1.378088 21App 1.398101 57Ap 1.406554 58Ap 1.435678 59Ap 1.522079 22App 1.618359 23App 1.666655 60Ap 1.744491 61Ap 1.788511 24App 1.849575 62Ap 1.883394 25App 1.891294 63Ap 1.929111 26App 1.939918 64Ap 1.952285 65Ap 1.976102 66Ap 2.001072 67Ap 2.013173 27App 2.066042 68Ap 2.096154 69Ap 2.108103 70Ap 2.164449 71Ap 2.271955 72Ap 2.333327 73Ap 2.416532 28App 2.423699 74Ap 2.433204 75Ap 2.501712 76Ap 2.578125 29App 2.595356 77Ap 2.635212 30App 2.652867 31App 2.686301 32App 2.778366 78Ap 2.804685 33App 2.927571 34App 2.972947 79Ap 3.070349 35App 3.115658 80Ap 3.138341 81Ap 3.172614 82Ap 3.182430 83Ap 3.259891 84Ap 3.340999 85Ap 3.388056 86Ap 3.436396 87Ap 3.811233 88Ap 3.875659 36App 7.710367 89Ap 7.721954 90Ap 7.767875 91Ap 9.176890 37App 10.140973 38App 10.141772 92Ap 10.141783 93Ap 10.146111 94Ap 10.198321 39App 53.925494 95Ap 53.973858 96Ap 54.182801 97Ap 128.418263 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.38750835507750 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -701.9391308010069679 Two-Electron Energy = 266.1085905616021137 Total Energy = -243.3875083550775003 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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) 4.705171193650 -0.352904836192 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13210 B = 0.00585 C = 0.00561 [cm^-1] Rotational constants: A = 3960.25318 B = 175.51450 C = 168.25094 [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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.2512142132E-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: -243.52191148615688 -2.43522e+02 1.33773e-02 @DF-RHF iter 1: -243.66291173251176 -1.41000e-01 4.22716e-04 @DF-RHF iter 2: -243.66384558670521 -9.33854e-04 7.48407e-05 DIIS @DF-RHF iter 3: -243.66390906824495 -6.34815e-05 2.75878e-05 DIIS @DF-RHF iter 4: -243.66391851792886 -9.44968e-06 7.08325e-06 SOSCF, nmicro = 10 @DF-RHF iter 5: -243.66391953579409 -1.01787e-06 1.54135e-09 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.66391953579392 1.70530e-13 7.40916e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.789515 2Ap -15.789432 3Ap -15.787252 4Ap -11.595731 5Ap -11.440127 6Ap -1.535204 7Ap -1.400466 8Ap -1.387147 9Ap -1.142973 10Ap -1.041996 11Ap -0.976962 12Ap -0.938347 13Ap -0.861700 14Ap -0.858976 1App -0.826239 15Ap -0.797590 2App -0.745551 16Ap -0.727184 3App -0.622280 4App -0.592861 Virtual: 17Ap -0.084574 18Ap -0.058643 19Ap -0.056111 5App -0.045785 20Ap -0.033184 21Ap -0.029052 22Ap -0.011693 6App -0.011234 23Ap -0.010152 24Ap 0.012867 7App 0.019502 25Ap 0.038635 26Ap 0.043936 27Ap 0.048018 8App 0.051531 28Ap 0.060225 9App 0.061842 10App 0.064763 29Ap 0.074007 30Ap 0.092897 31Ap 0.098406 11App 0.102147 12App 0.115892 32Ap 0.121734 13App 0.123915 33Ap 0.126102 34Ap 0.131747 35Ap 0.135229 14App 0.143621 36Ap 0.152353 37Ap 0.156004 38Ap 0.167319 15App 0.172012 39Ap 0.178453 16App 0.185897 40Ap 0.191237 41Ap 0.203511 42Ap 0.210477 17App 0.213532 43Ap 0.225609 18App 0.227416 44Ap 0.230419 45Ap 0.236247 46Ap 0.252765 19App 0.256629 47Ap 0.256927 48Ap 0.269357 49Ap 0.285006 20App 0.286181 50Ap 0.291056 51Ap 0.301529 52Ap 0.318764 21App 0.321888 53Ap 0.327245 22App 0.330252 23App 0.337929 54Ap 0.338008 55Ap 0.359254 56Ap 0.365829 57Ap 0.377415 58Ap 0.391028 59Ap 0.400484 24App 0.406851 25App 0.412460 60Ap 0.412704 61Ap 0.425531 62Ap 0.432569 26App 0.442671 63Ap 0.447851 64Ap 0.451215 65Ap 0.462905 27App 0.477825 66Ap 0.479203 67Ap 0.508906 68Ap 0.514614 28App 0.531256 69Ap 0.535769 29App 0.550541 30App 0.558892 70Ap 0.560473 71Ap 0.570505 31App 0.572736 72Ap 0.587135 32App 0.598766 33App 0.610408 73Ap 0.619760 34App 0.629421 74Ap 0.630011 75Ap 0.632652 76Ap 0.659708 35App 0.663425 77Ap 0.674186 78Ap 0.698339 79Ap 0.710120 80Ap 0.731880 81Ap 0.739446 36App 0.739984 82Ap 0.760501 37App 0.775449 83Ap 0.778583 38App 0.786422 84Ap 0.788571 85Ap 0.805802 86Ap 0.811757 87Ap 0.853757 88Ap 0.858264 89Ap 0.892930 90Ap 0.898622 39App 0.927694 91Ap 0.958109 40App 0.961505 92Ap 0.977201 93Ap 0.993290 41App 0.994837 94Ap 1.000366 95Ap 1.020851 96Ap 1.030399 97Ap 1.048257 42App 1.058213 43App 1.066319 98Ap 1.084165 44App 1.089101 45App 1.125134 99Ap 1.126915 100Ap 1.142344 46App 1.171746 101Ap 1.172208 47App 1.204847 102Ap 1.205296 103Ap 1.233728 48App 1.249572 104Ap 1.275508 105Ap 1.291432 49App 1.292568 106Ap 1.300483 107Ap 1.341300 108Ap 1.368032 50App 1.375316 109Ap 1.379382 110Ap 1.424452 111Ap 1.450022 112Ap 1.460381 113Ap 1.489511 51App 1.506762 114Ap 1.535380 52App 1.552456 115Ap 1.568874 116Ap 1.596656 117Ap 1.619560 118Ap 1.638726 53App 1.641107 119Ap 1.675759 54App 1.678670 55App 1.718816 120Ap 1.735048 56App 1.843179 57App 1.850003 121Ap 1.851127 58App 1.854821 122Ap 1.854959 59App 1.861184 123Ap 1.862777 60App 1.888077 124Ap 1.889806 61App 1.914408 125Ap 1.920335 126Ap 1.935419 127Ap 1.947109 128Ap 1.962620 129Ap 1.968709 62App 1.978901 130Ap 1.998320 131Ap 2.002429 132Ap 2.021510 133Ap 2.053083 134Ap 2.104496 63App 2.168443 64App 2.190600 135Ap 2.201069 65App 2.217240 136Ap 2.260047 137Ap 2.275179 138Ap 2.295490 139Ap 2.324376 140Ap 2.389388 141Ap 2.410807 142Ap 2.465962 66App 2.549179 143Ap 2.562975 67App 2.606918 144Ap 2.655143 68App 2.691065 145Ap 2.758693 146Ap 2.805253 147Ap 2.841062 148Ap 2.883387 69App 2.884861 149Ap 2.920505 150Ap 2.950483 70App 2.992266 151Ap 2.994230 71App 3.003267 152Ap 3.035667 153Ap 3.047858 154Ap 3.059879 72App 3.066015 73App 3.142627 74App 3.158711 155Ap 3.164003 75App 3.186190 156Ap 3.215787 157Ap 3.247692 158Ap 3.279599 76App 3.283254 159Ap 3.286235 77App 3.298700 78App 3.302168 160Ap 3.312190 79App 3.329724 161Ap 3.344776 80App 3.352610 162Ap 3.366615 163Ap 3.419330 164Ap 3.439835 165Ap 3.477802 81App 3.487070 82App 3.521848 166Ap 3.554554 167Ap 3.573453 168Ap 3.589147 83App 3.594466 84App 3.629169 169Ap 3.647330 85App 3.660242 170Ap 3.666616 171Ap 3.696764 86App 3.735410 172Ap 3.749549 173Ap 3.803249 87App 3.823461 174Ap 3.877509 88App 3.901838 89App 3.932490 175Ap 3.932991 176Ap 3.943733 90App 4.019307 177Ap 4.033098 91App 4.042731 178Ap 4.051822 179Ap 4.098424 92App 4.124770 180Ap 4.140444 93App 4.179695 181Ap 4.189646 94App 4.206289 95App 4.216551 182Ap 4.223024 183Ap 4.230874 96App 4.239282 184Ap 4.258234 185Ap 4.273508 97App 4.288034 186Ap 4.313848 98App 4.349948 187Ap 4.357529 99App 4.388879 188Ap 4.430035 189Ap 4.438380 100App 4.456396 190Ap 4.473146 191Ap 4.509441 192Ap 4.535988 193Ap 4.569108 194Ap 4.583177 195Ap 4.608876 196Ap 4.630666 101App 4.671917 197Ap 4.720871 198Ap 4.822034 199Ap 4.874118 200Ap 4.921056 201Ap 4.940219 202Ap 4.946804 102App 4.966468 103App 4.980987 203Ap 5.002200 104App 5.019959 204Ap 5.030446 105App 5.052158 106App 5.074107 205Ap 5.115598 107App 5.145171 108App 5.202135 206Ap 5.244868 109App 5.272674 207Ap 5.277472 208Ap 5.335561 209Ap 5.386644 110App 5.393182 111App 5.404785 210Ap 5.459090 211Ap 5.502681 112App 5.515876 212Ap 5.558959 113App 5.571739 213Ap 5.572179 114App 5.611933 214Ap 5.636852 215Ap 5.676777 115App 5.744188 216Ap 5.785579 116App 5.795277 217Ap 5.822066 117App 5.852357 118App 5.867097 218Ap 5.895539 219Ap 5.941693 220Ap 5.994780 119App 6.012880 221Ap 6.041404 120App 6.085504 222Ap 6.109741 223Ap 6.149745 224Ap 6.172405 225Ap 6.321285 226Ap 6.442451 227Ap 6.606537 228Ap 6.737084 229Ap 6.820544 230Ap 6.972245 231Ap 7.053855 232Ap 7.131173 233Ap 7.166509 234Ap 7.321645 121App 10.019463 235Ap 10.041826 122App 10.075438 236Ap 10.075899 123App 10.076128 237Ap 10.083744 124App 10.088005 238Ap 10.103130 239Ap 10.107218 240Ap 10.176652 125App 12.555721 241Ap 12.565597 126App 12.572490 242Ap 12.624274 243Ap 12.656888 244Ap 17.032927 245Ap 24.426596 246Ap 24.738895 247Ap 34.020272 248Ap 34.092137 249Ap 34.548523 127App 84.010506 250Ap 84.031428 251Ap 84.136988 252Ap 88.237982 253Ap 288.999052 Final Occupation by Irrep: Ap App DOCC [ 16, 4 ] Energy converged. @DF-RHF Final Energy: -243.66391953579392 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4988341173893787 Two-Electron Energy = 266.3918826972681018 Total Energy = -243.6639195357939229 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: 0.5629 Z: 0.0000 Dipole Moment: [e a0] X: 0.0097 Y: 0.5629 Z: 0.0000 Total: 0.5629 Dipole Moment: [D] X: 0.0246 Y: 1.4306 Z: 0.0000 Total: 1.4308 *** tstop() called on g1 at Wed Mar 13 12:56:46 2019 Module time: user time = 93.82 seconds = 1.56 minutes system time = 0.72 seconds = 0.01 minutes total time = 30 seconds = 0.50 minutes Total time: user time = 3433.39 seconds = 57.22 minutes system time = 30.27 seconds = 0.50 minutes total time = 1191 seconds = 19.85 minutes *** tstart() called on g1 *** at Wed Mar 13 12:56:46 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -243.6639195357939229 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2393009367259146 [Eh] Opposite-Spin Energy = -0.8068123763388146 [Eh] Correlation Energy = -1.0461133130647293 [Eh] Total Energy = -244.7100328488586456 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0797669789086382 [Eh] SCS Opposite-Spin Energy = -0.9681748516065776 [Eh] SCS Correlation Energy = -1.0479418305152157 [Eh] SCS Total Energy = -244.7118613663091367 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:56:50 2019 Module time: user time = 10.54 seconds = 0.18 minutes system time = 0.35 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 3443.93 seconds = 57.40 minutes system time = 30.62 seconds = 0.51 minutes total time = 1195 seconds = 19.92 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.71003284885865) ==> 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 12:56:50 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: cs Full point group: Cs 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 4.705171193650 -0.352904836192 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13210 B = 0.00585 C = 0.00561 [cm^-1] Rotational constants: A = 3960.25318 B = 175.51450 C = 168.25094 [MHz] Nuclear repulsion = 305.838923534082710 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' 97 97 0 0 0 0 A" 39 39 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 2.7797517737E-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: -288.41699904907813 -2.88417e+02 2.59902e-01 @DF-RHF iter 1: -427.90927576243359 -1.39492e+02 2.50627e-01 Occupation by irrep: Ap App DOCC [ 25, 8 ] @DF-RHF iter 2: -418.86354392983435 9.04573e+00 2.09253e-01 DIIS @DF-RHF iter 3: -507.32524227538579 -8.84617e+01 1.09539e-01 DIIS @DF-RHF iter 4: -441.86359991146367 6.54616e+01 1.00375e-01 DIIS @DF-RHF iter 5: -519.19411447258551 -7.73305e+01 7.08126e-02 DIIS @DF-RHF iter 6: -533.02298462046940 -1.38289e+01 3.92394e-02 DIIS @DF-RHF iter 7: -540.10128020438015 -7.07830e+00 8.67362e-03 DIIS @DF-RHF iter 8: -540.22171232783558 -1.20432e-01 3.76664e-03 SOSCF, nmicro = 10 @DF-RHF iter 9: -540.24110351949219 -1.93912e-02 6.00238e-05 SOSCF, nmicro = 10 @DF-RHF iter 10: -540.24111712686658 -1.36074e-05 1.08838e-07 SOSCF, nmicro = 10 @DF-RHF iter 11: -540.24111712688693 -2.03499e-11 2.73347e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.685019 2Ap -15.667124 3Ap -15.655838 4Ap -11.478416 5Ap -11.331655 6Ap -7.570222 7Ap -5.419686 8Ap -5.418217 1App -5.417818 9Ap -2.113334 10Ap -2.112927 2App -2.112512 3App -2.111002 11Ap -2.110979 12Ap -1.403449 13Ap -1.264176 14Ap -1.257696 15Ap -1.015534 16Ap -0.917977 17Ap -0.857977 18Ap -0.820946 19Ap -0.746780 20Ap -0.740367 21Ap -0.715438 4App -0.706828 22Ap -0.676187 5App -0.632095 23Ap -0.608345 6App -0.511078 7App -0.465337 24Ap -0.241290 25Ap -0.234614 8App -0.233331 Virtual: 26Ap 0.093995 9App 0.126278 27Ap 0.127960 28Ap 0.165402 29Ap 0.190314 30Ap 0.199739 10App 0.218772 31Ap 0.227477 32Ap 0.250965 33Ap 0.323713 34Ap 0.338436 35Ap 0.435555 36Ap 0.445156 37Ap 0.486527 38Ap 0.570907 11App 0.587088 39Ap 0.611502 40Ap 0.642041 12App 0.651786 41Ap 0.665740 42Ap 0.679737 13App 0.696486 43Ap 0.697233 44Ap 0.706738 45Ap 0.722678 46Ap 0.755197 14App 0.757845 47Ap 0.760954 15App 0.761126 48Ap 0.802907 49Ap 0.806649 16App 0.833909 50Ap 0.837074 51Ap 0.865031 52Ap 0.871797 53Ap 0.885396 17App 0.929320 18App 0.959338 54Ap 0.965139 55Ap 1.007727 56Ap 1.029936 19App 1.057531 57Ap 1.064171 58Ap 1.175358 59Ap 1.230244 60Ap 1.259124 61Ap 1.318495 20App 1.343145 21App 1.398902 22App 1.421110 62Ap 1.423847 23App 1.498719 24App 1.524936 63Ap 1.530695 64Ap 1.552342 65Ap 1.643681 25App 1.730280 26App 1.794109 66Ap 1.858744 67Ap 1.907465 27App 1.965359 68Ap 2.002312 28App 2.007865 69Ap 2.043478 29App 2.058046 70Ap 2.072808 71Ap 2.098859 72Ap 2.125842 73Ap 2.128430 30App 2.188070 74Ap 2.217812 75Ap 2.240919 76Ap 2.286525 77Ap 2.396114 78Ap 2.460345 79Ap 2.541365 80Ap 2.542493 31App 2.545875 81Ap 2.619582 82Ap 2.703103 32App 2.718820 83Ap 2.754991 33App 2.772192 34App 2.800895 35App 2.902382 84Ap 2.922260 36App 3.046684 37App 3.096116 85Ap 3.190522 38App 3.232998 86Ap 3.260387 87Ap 3.296043 88Ap 3.305240 89Ap 3.380229 90Ap 3.461491 91Ap 3.504389 92Ap 3.566322 93Ap 3.939051 94Ap 3.995017 39App 19.294629 95Ap 19.322105 96Ap 19.439210 97Ap 56.573577 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.24111712688693 => Energetics <= Nuclear Repulsion Energy = 305.8389235340827099 One-Electron Energy = -1455.6516954318854005 Two-Electron Energy = 609.5716547709156430 Total Energy = -540.2411171268869339 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SCF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0C19A89F 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: cs Full point group: Cs 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 4.705171193650 -0.352904836192 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13210 B = 0.00585 C = 0.00561 [cm^-1] Rotational constants: A = 3960.25318 B = 175.51450 C = 168.25094 [MHz] Nuclear repulsion = 305.838923534082710 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: ANONYMOUS0C19A89F 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: ANONYMOUS0C19A89F Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A' 253 253 0 0 0 0 A" 127 127 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: (ANONYMOUS0C19A89F 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 1.2512142132E-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: -540.38011156595394 -5.40380e+02 1.34303e-02 @DF-RHF iter 1: -540.53070925536065 -1.50598e-01 4.46739e-04 @DF-RHF iter 2: -540.53235044160078 -1.64119e-03 8.85120e-05 DIIS @DF-RHF iter 3: -540.53249617547840 -1.45734e-04 3.59379e-05 DIIS @DF-RHF iter 4: -540.53251685860209 -2.06831e-05 1.04320e-05 SOSCF, nmicro = 10 @DF-RHF iter 5: -540.53252094613151 -4.08753e-06 1.15659e-08 SOSCF, nmicro = 10 @DF-RHF iter 6: -540.53252094613401 -2.50111e-12 1.23325e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ap -15.680218 2Ap -15.663264 3Ap -15.655001 4Ap -11.473547 5Ap -11.324234 6Ap -7.589908 7Ap -5.438581 8Ap -5.437929 1App -5.437745 9Ap -2.132593 10Ap -2.132378 2App -2.132162 3App -2.131414 11Ap -2.131403 12Ap -1.413808 13Ap -1.275723 14Ap -1.269377 15Ap -1.022828 16Ap -0.922234 17Ap -0.855916 18Ap -0.818976 19Ap -0.744644 20Ap -0.739559 21Ap -0.730871 4App -0.705547 22Ap -0.673213 5App -0.630522 23Ap -0.607753 6App -0.509160 7App -0.464836 24Ap -0.257381 25Ap -0.250403 8App -0.249042 Virtual: 26Ap 0.015270 27Ap 0.044625 28Ap 0.064763 29Ap 0.086486 9App 0.087505 30Ap 0.088531 10App 0.103625 31Ap 0.105631 11App 0.113149 32Ap 0.115688 33Ap 0.127686 34Ap 0.150365 12App 0.157623 35Ap 0.159772 36Ap 0.171183 13App 0.178965 37Ap 0.189227 14App 0.196968 38Ap 0.204857 15App 0.209656 39Ap 0.214977 40Ap 0.233073 16App 0.235553 41Ap 0.239635 42Ap 0.250178 17App 0.256145 43Ap 0.257459 44Ap 0.268132 45Ap 0.277228 46Ap 0.285254 18App 0.288735 19App 0.297826 47Ap 0.300971 48Ap 0.308350 49Ap 0.321207 50Ap 0.324892 20App 0.329101 51Ap 0.337084 21App 0.338078 52Ap 0.353377 53Ap 0.355793 22App 0.361912 54Ap 0.366038 55Ap 0.379562 56Ap 0.389745 23App 0.390242 57Ap 0.406956 58Ap 0.412483 24App 0.424224 59Ap 0.431225 25App 0.433592 60Ap 0.437007 26App 0.446755 61Ap 0.460579 27App 0.463830 62Ap 0.466983 63Ap 0.472155 64Ap 0.485191 65Ap 0.498533 66Ap 0.510225 28App 0.514893 67Ap 0.522725 68Ap 0.525123 29App 0.528512 69Ap 0.533436 30App 0.549096 70Ap 0.549857 71Ap 0.563051 72Ap 0.566172 73Ap 0.583910 74Ap 0.587640 31App 0.591694 75Ap 0.605320 32App 0.605724 33App 0.622264 76Ap 0.631464 34App 0.641555 77Ap 0.648627 78Ap 0.651791 79Ap 0.673665 35App 0.673971 80Ap 0.683428 36App 0.697307 81Ap 0.701605 82Ap 0.716862 37App 0.729240 83Ap 0.751317 38App 0.772466 84Ap 0.785819 85Ap 0.797888 86Ap 0.828720 87Ap 0.840268 39App 0.852185 88Ap 0.872363 89Ap 0.879385 40App 0.886039 90Ap 0.891163 41App 0.906152 91Ap 0.906653 92Ap 0.925083 93Ap 0.954094 94Ap 0.967335 95Ap 1.003695 96Ap 1.018779 97Ap 1.039402 42App 1.039708 98Ap 1.069071 43App 1.075501 99Ap 1.095569 100Ap 1.109668 44App 1.110923 101Ap 1.124747 102Ap 1.132059 103Ap 1.158504 45App 1.171713 46App 1.179471 104Ap 1.182736 105Ap 1.210435 47App 1.213961 48App 1.240799 106Ap 1.243889 49App 1.263049 50App 1.264651 107Ap 1.264655 108Ap 1.271822 109Ap 1.280633 51App 1.284655 52App 1.307313 110Ap 1.315655 111Ap 1.318585 53App 1.321505 112Ap 1.341675 113Ap 1.351037 54App 1.372250 114Ap 1.387270 115Ap 1.413398 55App 1.420462 116Ap 1.425329 117Ap 1.468346 118Ap 1.486646 119Ap 1.491311 56App 1.499246 120Ap 1.541920 121Ap 1.555187 122Ap 1.574498 57App 1.581463 123Ap 1.611543 124Ap 1.618654 58App 1.624356 125Ap 1.660323 59App 1.668584 126Ap 1.683759 127Ap 1.712181 128Ap 1.733056 129Ap 1.753783 60App 1.754734 130Ap 1.791788 131Ap 1.798149 61App 1.800786 62App 1.839712 132Ap 1.857930 63App 1.909848 133Ap 1.922927 64App 1.927420 134Ap 1.961252 65App 1.972030 135Ap 1.997550 66App 2.013397 136Ap 2.030939 137Ap 2.062610 138Ap 2.079736 67App 2.102916 139Ap 2.112140 140Ap 2.120538 141Ap 2.136873 142Ap 2.182952 143Ap 2.225117 68App 2.301228 144Ap 2.388528 145Ap 2.436834 146Ap 2.508982 147Ap 2.529058 148Ap 2.574922 69App 2.664613 149Ap 2.688380 70App 2.723083 150Ap 2.775411 71App 2.816914 151Ap 2.870609 152Ap 2.918907 153Ap 2.956592 72App 2.999129 154Ap 3.001952 155Ap 3.045412 156Ap 3.067171 73App 3.106640 157Ap 3.115500 74App 3.120729 158Ap 3.153173 159Ap 3.166349 160Ap 3.182263 75App 3.186955 76App 3.257628 77App 3.273960 161Ap 3.282354 78App 3.310941 162Ap 3.333459 163Ap 3.363626 164Ap 3.395547 79App 3.401068 165Ap 3.404893 80App 3.417043 81App 3.421741 166Ap 3.435409 82App 3.444871 167Ap 3.460059 83App 3.472663 168Ap 3.481131 169Ap 3.538957 170Ap 3.554555 84App 3.600138 171Ap 3.608132 85App 3.625170 86App 3.625817 172Ap 3.625863 87App 3.636595 173Ap 3.639817 88App 3.643907 174Ap 3.663871 175Ap 3.673097 176Ap 3.684669 177Ap 3.703682 178Ap 3.714467 89App 3.716179 90App 3.746143 179Ap 3.779922 91App 3.781484 180Ap 3.788438 181Ap 3.817907 92App 3.869485 182Ap 3.878520 183Ap 3.919452 93App 3.945368 184Ap 3.994449 94App 4.014167 185Ap 4.049706 95App 4.060562 186Ap 4.063972 96App 4.136826 187Ap 4.150989 97App 4.161221 188Ap 4.172648 189Ap 4.224019 98App 4.255504 190Ap 4.260517 99App 4.295412 100App 4.318062 191Ap 4.333356 192Ap 4.347282 101App 4.347998 102App 4.355178 193Ap 4.365437 194Ap 4.390999 103App 4.407804 195Ap 4.431801 104App 4.466749 196Ap 4.473874 105App 4.515106 197Ap 4.545991 198Ap 4.553308 106App 4.574573 199Ap 4.598728 200Ap 4.624511 201Ap 4.655130 202Ap 4.691963 203Ap 4.703296 204Ap 4.732142 205Ap 4.753684 107App 4.789562 206Ap 4.845476 207Ap 4.936452 208Ap 4.971030 209Ap 5.017686 210Ap 5.041945 211Ap 5.056107 212Ap 5.069372 108App 5.089744 109App 5.091402 110App 5.135445 213Ap 5.139824 214Ap 5.154506 111App 5.178540 112App 5.196543 215Ap 5.243442 113App 5.264332 114App 5.322172 216Ap 5.363917 217Ap 5.390658 115App 5.394295 218Ap 5.458681 219Ap 5.504279 116App 5.514129 117App 5.522668 220Ap 5.580755 221Ap 5.624794 118App 5.639681 222Ap 5.679526 119App 5.686570 223Ap 5.688559 120App 5.735858 224Ap 5.754794 225Ap 5.799064 121App 5.861356 226Ap 5.904332 122App 5.912401 227Ap 5.944717 123App 5.966911 124App 5.988705 228Ap 6.010482 229Ap 6.064900 230Ap 6.123635 125App 6.138294 231Ap 6.163066 126App 6.208457 232Ap 6.231972 233Ap 6.273658 234Ap 6.288525 235Ap 6.444784 236Ap 6.573360 237Ap 6.730648 238Ap 6.856440 239Ap 6.943639 240Ap 7.097144 241Ap 7.175234 242Ap 7.258363 243Ap 7.283593 244Ap 7.445069 245Ap 24.548432 246Ap 24.855047 247Ap 34.135141 248Ap 34.220385 249Ap 34.671754 127App 35.375113 250Ap 35.392903 251Ap 35.484563 252Ap 43.748318 253Ap 118.859067 Final Occupation by Irrep: Ap App DOCC [ 25, 8 ] Energy converged. @DF-RHF Final Energy: -540.53252094613401 => Energetics <= Nuclear Repulsion Energy = 305.8389235340827099 One-Electron Energy = -1455.7385504456888157 Two-Electron Energy = 609.3671059654719784 Total Energy = -540.5325209461340137 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: 222.2871 Y: -16.6723 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -229.7114 Y: 17.7523 Z: 0.0000 Dipole Moment: [e a0] X: -7.4243 Y: 1.0799 Z: 0.0000 Total: 7.5024 Dipole Moment: [D] X: -18.8706 Y: 2.7449 Z: 0.0000 Total: 19.0692 *** tstop() called on g1 at Wed Mar 13 12:57:24 2019 Module time: user time = 101.41 seconds = 1.69 minutes system time = 1.03 seconds = 0.02 minutes total time = 34 seconds = 0.57 minutes Total time: user time = 3545.34 seconds = 59.09 minutes system time = 31.65 seconds = 0.53 minutes total time = 1229 seconds = 20.48 minutes *** tstart() called on g1 *** at Wed Mar 13 12:57:24 2019 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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 = -540.5325209461340137 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4544708938194515 [Eh] Opposite-Spin Energy = -1.1916830463027219 [Eh] Correlation Energy = -1.6461539401221734 [Eh] Total Energy = -542.1786748862562035 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1514902979398172 [Eh] SCS Opposite-Spin Energy = -1.4300196555632663 [Eh] SCS Correlation Energy = -1.5815099535030834 [Eh] SCS Total Energy = -542.1140308996371004 [Eh] ----------------------------------------------------------- *** tstop() called on g1 at Wed Mar 13 12:57:29 2019 Module time: user time = 13.77 seconds = 0.23 minutes system time = 0.44 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 3559.11 seconds = 59.32 minutes system time = 32.09 seconds = 0.53 minutes total time = 1234 seconds = 20.57 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.17867488625620) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.047341409227 0.000000000000 0.000000000000 2 -542.178674886256 -82.413004503793 -82.413004503793 => 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 -82.413005 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 12:57:29 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: cs Full point group: Cs 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 4.804943233439 -0.346156497398 0.000000000000 126.904472681000 Running in cs symmetry. Rotational constants: A = 0.13205 B = 0.00562 C = 0.00540 [cm^-1] Rotational constants: A = 3958.87574 B = 168.50550 C = 161.79710 [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