----------------------------------------------------------------------- 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, 24 October 2018 11:18AM Process ID: 28856 Host: glados PSIDATADIR: /home/mirna.damergi1/yes/envs/p4env/share/psi4 Memory: 500.0 MiB Threads: 1 ==> 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 N8 R H9 90.0 C1 90.0 } # set the scan variable of R above, ex: distance, manually/automatically assign # ---------------------------------------------------------------- def frange(start, stop, step): ## do not change the section of def frange i = start while i < stop: yield i i += step # ---------------------------------------------------------------- # Rvals=[2.5, 3.0, 4.0] ## manually assign the variable, ex: distance at 2.5, 3.0 and 4.0 anstrom Rvals=[] #for j in frange(2.0, 6.0, 0.1): ## automatically assign the variable; the endpoint will not be performed for j in frange(2.0, 3.0, 0.1): ## Just testing as the difficulty to converge is over 3.0 angstrom ## 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-tzvpd assign Li def2-tzvpd assign Be def2-tzvpd assign C def2-tzvpd assign N def2-tzvpd assign O def2-tzvpd assign F def2-tzvpd assign Na def2-tzvpd assign Mg def2-tzvpd assign P def2-tzvpd assign S def2-tzvpd assign Cl def2-tzvpd assign K def2-tzvpd assign Ca def2-tzvpd assign Br def2-tzvpd assign I def2-tzvpd } set guess sad set scf_type df set maxiter 500 #set diis false # When I set is, there is no convergence from step 1 but without it we get to a distance of 3.1Angstrom. 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 glados *** at Wed Oct 24 11:18:22 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10494 B = 0.02463 C = 0.02237 [cm^-1] Rotational constants: A = 3146.07312 B = 738.39538 C = 670.53269 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.711 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.6764 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.2626829356E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 352.78280523117132 3.52783e+02 9.36528e-02 @DF-RHF iter 1: -60.98746176410923 -4.13770e+02 4.37327e-02 @DF-RHF iter 2: -256.52336307334264 -1.95536e+02 3.02978e-02 DIIS @DF-RHF iter 3: -294.65755265349850 -3.81342e+01 7.26618e-03 DIIS @DF-RHF iter 4: -296.71223657397695 -2.05468e+00 7.79827e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74351078754495 -3.12742e-02 2.26891e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74360052472730 -8.97372e-05 1.78780e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74360053249671 -7.76942e-09 2.31880e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464711 2A -5.312893 3A -5.312892 4A -5.312890 5A -2.006787 6A -2.006786 7A -2.006785 8A -2.006784 9A -2.006783 10A -0.607716 11A -0.126091 12A -0.126079 13A -0.126064 Virtual: 14A 0.156392 15A 0.165951 16A 0.170020 17A 0.172104 18A 0.201889 19A 0.217805 20A 0.228581 21A 0.251779 22A 0.254672 23A 0.292604 24A 0.303033 25A 0.309657 26A 0.319776 27A 0.325272 28A 0.335730 29A 0.341772 30A 0.349953 31A 0.360240 32A 0.365102 33A 0.383239 34A 0.392169 35A 0.395363 36A 0.400268 37A 0.405836 38A 0.412222 39A 0.422665 40A 0.431310 41A 0.438703 42A 0.443921 43A 0.456611 44A 0.463658 45A 0.466314 46A 0.477158 47A 0.488515 48A 0.503462 49A 0.511808 50A 0.518564 51A 0.526116 52A 0.537462 53A 0.541364 54A 0.551199 55A 0.552974 56A 0.565676 57A 0.569855 58A 0.590139 59A 0.596158 60A 0.612694 61A 0.615518 62A 0.620757 63A 0.628840 64A 0.638718 65A 0.641186 66A 0.650398 67A 0.658286 68A 0.661326 69A 0.686194 70A 0.694189 71A 0.705857 72A 0.723675 73A 0.732017 74A 0.745233 75A 0.752116 76A 0.763975 77A 0.764961 78A 0.776460 79A 0.783315 80A 0.796437 81A 0.810714 82A 0.822981 83A 0.836525 84A 0.842022 85A 0.853161 86A 0.856270 87A 0.866977 88A 0.875680 89A 0.892633 90A 0.899023 91A 0.907332 92A 0.925725 93A 0.944746 94A 0.954201 95A 0.959539 96A 0.967956 97A 0.980380 98A 0.990520 99A 1.004775 100A 1.013532 101A 1.022245 102A 1.040385 103A 1.056610 104A 1.061974 105A 1.081475 106A 1.096846 107A 1.115404 108A 1.148051 109A 1.158581 110A 1.173963 111A 1.189768 112A 1.231206 113A 1.260321 114A 1.292574 115A 1.346101 116A 1.355495 117A 1.389604 118A 1.400143 119A 1.427114 120A 1.446074 121A 1.467767 122A 1.471722 123A 1.485600 124A 1.491848 125A 1.542321 126A 1.553609 127A 1.560809 128A 1.582202 129A 1.609645 130A 1.616950 131A 1.622224 132A 1.652698 133A 1.667468 134A 1.678188 135A 1.687933 136A 1.713561 137A 1.732427 138A 1.772454 139A 1.777468 140A 1.809479 141A 1.842951 142A 1.851209 143A 1.861434 144A 1.887852 145A 1.892571 146A 1.913364 147A 1.941819 148A 1.953361 149A 1.978505 150A 1.991757 151A 2.021675 152A 2.056406 153A 2.075382 154A 2.108099 155A 2.115797 156A 2.146425 157A 2.158897 158A 2.181567 159A 2.206618 160A 2.216266 161A 2.228171 162A 2.239970 163A 2.250740 164A 2.294663 165A 2.338021 166A 2.352781 167A 2.408748 168A 2.423925 169A 2.452046 170A 2.509099 171A 2.532527 172A 2.549847 173A 2.578183 174A 2.602739 175A 2.649012 176A 2.668170 177A 2.702289 178A 2.750214 179A 2.774571 180A 2.817821 181A 2.845541 182A 2.855258 183A 2.875109 184A 2.952100 185A 2.996417 186A 3.025588 187A 3.075404 188A 3.119741 189A 3.170222 190A 3.180321 191A 3.224561 192A 3.241604 193A 3.295436 194A 3.326419 195A 3.367070 196A 3.395099 197A 3.438569 198A 3.467772 199A 3.513377 200A 3.573196 201A 3.632517 202A 3.727342 203A 3.774051 204A 3.779667 205A 3.803004 206A 3.837985 207A 3.849884 208A 3.877243 209A 3.898073 210A 3.930143 211A 3.956473 212A 3.975735 213A 3.988716 214A 4.008462 215A 4.040470 216A 4.080522 217A 4.103847 218A 4.137660 219A 4.162005 220A 4.279717 221A 4.369876 222A 4.387779 223A 4.437704 224A 4.465792 225A 4.484038 226A 4.561773 227A 4.575713 228A 4.609577 229A 4.674758 230A 4.741703 231A 4.813440 232A 4.849514 233A 4.861961 234A 4.923202 235A 4.935680 236A 4.944488 237A 5.008352 238A 5.054856 239A 5.113130 240A 5.124797 241A 5.171394 242A 5.243429 243A 5.299810 244A 5.333217 245A 5.443447 246A 5.519938 247A 5.529755 248A 5.553582 249A 5.583147 250A 5.623399 251A 5.638076 252A 5.734599 253A 5.772694 254A 5.882144 255A 5.916058 256A 5.991434 257A 6.038336 258A 6.095107 259A 6.238122 260A 6.282586 261A 6.328710 262A 6.366509 263A 6.484600 264A 6.527741 265A 6.551625 266A 6.612431 267A 6.698909 268A 6.763659 269A 6.786141 270A 6.812849 271A 6.929251 272A 6.958103 273A 7.043933 274A 7.226279 275A 7.244958 276A 7.258644 277A 7.309434 278A 7.339814 279A 7.403942 280A 7.472617 281A 7.504255 282A 7.537414 283A 7.587613 284A 7.666442 285A 7.677275 286A 7.723395 287A 7.808834 288A 7.899373 289A 7.972935 290A 8.009107 291A 8.206706 292A 8.220897 293A 8.262357 294A 8.314817 295A 8.361257 296A 8.551268 297A 8.596529 298A 9.067351 299A 9.404937 300A 9.607959 301A 9.776893 302A 10.709183 303A 11.711931 304A 14.616106 305A 14.759861 306A 15.033700 307A 35.699979 308A 35.811384 309A 36.087646 310A 44.243409 311A 66.478550 312A 67.443356 313A 94.197151 314A 94.390739 315A 94.750914 316A 119.078602 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74360053249671 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6406781618785544 Two-Electron Energy = 227.8970776293818403 Total Energy = -296.7436005324967141 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: 33.1044 Y: -29.4682 Z: -94.4863 Electronic Dipole Moment: [e a0] X: -34.4283 Y: 30.6474 Z: 98.2638 Dipole Moment: [e a0] X: -1.3240 Y: 1.1792 Z: 3.7775 Total: 4.1729 Dipole Moment: [D] X: -3.3651 Y: 2.9971 Z: 9.6016 Total: 10.6065 *** tstop() called on glados at Wed Oct 24 11:19:28 2018 Module time: user time = 42.40 seconds = 0.71 minutes system time = 15.15 seconds = 0.25 minutes total time = 66 seconds = 1.10 minutes Total time: user time = 42.40 seconds = 0.71 minutes system time = 15.15 seconds = 0.25 minutes total time = 66 seconds = 1.10 minutes *** tstart() called on glados *** at Wed Oct 24 11:19:28 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7436005324967141 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2152937204209297 [Eh] Opposite-Spin Energy = -0.3921184269761462 [Eh] Correlation Energy = -0.6074121473970759 [Eh] Total Energy = -297.3510126798938131 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0717645734736432 [Eh] SCS Opposite-Spin Energy = -0.4705421123713754 [Eh] SCS Correlation Energy = -0.5423066858450187 [Eh] SCS Total Energy = -297.2859072183417197 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:19:35 2018 Module time: user time = 5.66 seconds = 0.09 minutes system time = 0.49 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 48.06 seconds = 0.80 minutes system time = 15.64 seconds = 0.26 minutes total time = 73 seconds = 1.22 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.35101267989381) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 11:19:35 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10494 B = 0.02463 C = 0.02237 [cm^-1] Rotational constants: A = 3146.07312 B = 738.39538 C = 670.53269 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.711 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.6764 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.2626829356E-05. 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: -241.17111050802572 -2.41171e+02 1.53578e-02 @DF-RHF iter 1: -243.44107602826409 -2.26997e+00 2.16147e-03 @DF-RHF iter 2: -243.61253640465827 -1.71460e-01 9.86804e-04 DIIS @DF-RHF iter 3: -243.65308897362735 -4.05526e-02 1.79143e-04 DIIS @DF-RHF iter 4: -243.65565243106471 -2.56346e-03 5.75123e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65590242067265 -2.49990e-04 1.73250e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65590242409240 -3.41976e-09 9.58093e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789097 2A -15.786983 3A -15.786900 4A -11.594857 5A -11.439723 6A -1.534677 7A -1.399780 8A -1.386998 9A -1.142544 10A -1.041609 11A -0.976461 12A -0.938074 13A -0.861189 14A -0.858834 15A -0.825650 16A -0.796904 17A -0.745396 18A -0.726979 19A -0.622119 20A -0.592028 Virtual: 21A -0.082755 22A -0.067247 23A -0.059353 24A -0.055931 25A -0.023470 26A -0.020571 27A -0.013383 28A -0.012613 29A -0.006352 30A 0.003321 31A 0.019239 32A 0.036531 33A 0.045204 34A 0.051316 35A 0.053498 36A 0.060894 37A 0.070145 38A 0.073204 39A 0.078983 40A 0.085223 41A 0.093694 42A 0.106101 43A 0.115689 44A 0.132852 45A 0.140592 46A 0.145603 47A 0.154807 48A 0.159996 49A 0.169030 50A 0.169815 51A 0.177027 52A 0.182382 53A 0.191064 54A 0.199011 55A 0.204308 56A 0.209588 57A 0.215815 58A 0.232951 59A 0.236494 60A 0.238451 61A 0.247718 62A 0.255786 63A 0.261677 64A 0.266434 65A 0.274137 66A 0.280748 67A 0.285444 68A 0.300001 69A 0.309057 70A 0.311117 71A 0.318657 72A 0.324769 73A 0.328752 74A 0.333408 75A 0.352495 76A 0.362821 77A 0.371297 78A 0.373220 79A 0.382718 80A 0.387521 81A 0.399525 82A 0.413916 83A 0.415478 84A 0.420593 85A 0.434219 86A 0.440768 87A 0.450532 88A 0.456915 89A 0.462017 90A 0.467065 91A 0.475635 92A 0.485572 93A 0.489148 94A 0.522478 95A 0.528773 96A 0.535127 97A 0.561644 98A 0.570327 99A 0.574893 100A 0.579837 101A 0.609961 102A 0.625292 103A 0.633649 104A 0.653405 105A 0.674071 106A 0.677614 107A 0.700972 108A 0.707994 109A 0.716907 110A 0.725131 111A 0.736378 112A 0.749341 113A 0.755630 114A 0.772588 115A 0.784157 116A 0.789717 117A 0.804127 118A 0.812356 119A 0.826969 120A 0.832494 121A 0.839023 122A 0.854684 123A 0.870689 124A 0.871425 125A 0.895180 126A 0.905997 127A 0.919104 128A 0.941789 129A 0.957613 130A 0.992734 131A 1.015640 132A 1.025895 133A 1.042899 134A 1.056756 135A 1.062497 136A 1.064303 137A 1.101048 138A 1.124436 139A 1.155743 140A 1.199123 141A 1.223281 142A 1.241138 143A 1.310518 144A 1.331263 145A 1.372028 146A 1.399085 147A 1.419161 148A 1.436134 149A 1.461306 150A 1.482852 151A 1.516007 152A 1.569340 153A 1.607512 154A 1.625838 155A 1.659186 156A 1.688101 157A 1.720190 158A 1.723942 159A 1.787541 160A 1.812095 161A 1.841951 162A 1.857043 163A 1.889043 164A 1.896480 165A 1.913618 166A 1.929950 167A 1.955478 168A 1.958208 169A 1.981665 170A 2.009617 171A 2.028019 172A 2.050362 173A 2.062194 174A 2.068789 175A 2.082947 176A 2.109697 177A 2.148553 178A 2.159699 179A 2.176758 180A 2.199016 181A 2.205262 182A 2.234906 183A 2.249859 184A 2.263361 185A 2.285684 186A 2.290455 187A 2.317922 188A 2.343621 189A 2.363324 190A 2.383042 191A 2.396522 192A 2.398936 193A 2.436540 194A 2.463040 195A 2.483731 196A 2.493408 197A 2.535474 198A 2.575340 199A 2.608787 200A 2.647038 201A 2.657780 202A 2.660757 203A 2.683821 204A 2.698259 205A 2.776405 206A 2.806751 207A 2.836118 208A 2.847218 209A 2.879766 210A 2.900008 211A 2.928448 212A 2.945191 213A 2.978204 214A 3.021442 215A 3.061670 216A 3.062765 217A 3.124358 218A 3.150043 219A 3.172955 220A 3.208488 221A 3.246320 222A 3.264814 223A 3.287025 224A 3.304634 225A 3.340425 226A 3.390845 227A 3.450926 228A 3.462181 229A 3.490976 230A 3.517898 231A 3.525844 232A 3.569153 233A 3.574636 234A 3.605362 235A 3.644912 236A 3.653065 237A 3.671182 238A 3.685988 239A 3.708453 240A 3.782279 241A 3.877877 242A 3.904104 243A 3.958726 244A 4.037475 245A 4.081056 246A 4.197851 247A 4.248596 248A 4.275914 249A 4.350001 250A 4.400678 251A 4.413575 252A 4.428656 253A 4.451826 254A 4.470455 255A 4.534649 256A 4.621813 257A 4.734403 258A 4.756354 259A 4.786951 260A 4.977898 261A 5.007593 262A 5.054449 263A 5.109243 264A 5.143411 265A 5.174828 266A 5.220920 267A 5.238192 268A 5.266478 269A 5.322945 270A 5.339095 271A 5.363009 272A 5.386213 273A 5.518058 274A 5.527744 275A 5.532372 276A 5.552934 277A 5.558437 278A 5.583131 279A 5.654065 280A 5.692235 281A 5.752182 282A 5.823423 283A 5.864546 284A 5.951324 285A 5.964776 286A 6.069933 287A 6.295807 288A 6.301278 289A 6.521792 290A 6.589306 291A 10.075477 292A 10.088834 293A 10.132107 294A 10.145224 295A 10.180122 296A 10.196667 297A 10.266104 298A 10.338907 299A 10.465519 300A 10.799786 301A 12.634429 302A 12.636205 303A 12.763208 304A 12.834382 305A 13.066110 306A 17.368413 307A 23.544938 308A 24.337467 309A 33.428133 310A 33.602254 311A 33.915562 312A 84.205710 313A 84.337295 314A 84.649081 315A 88.658457 316A 289.283857 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65590242409240 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.5042677235037445 Two-Electron Energy = 266.4053334150839873 Total Energy = -243.6559024240924032 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: 0.0143 Y: 0.5614 Z: -0.0254 Dipole Moment: [e a0] X: 0.0143 Y: 0.5614 Z: -0.0254 Total: 0.5621 Dipole Moment: [D] X: 0.0362 Y: 1.4269 Z: -0.0647 Total: 1.4288 *** tstop() called on glados at Wed Oct 24 11:20:28 2018 Module time: user time = 40.70 seconds = 0.68 minutes system time = 11.20 seconds = 0.19 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 88.76 seconds = 1.48 minutes system time = 26.84 seconds = 0.45 minutes total time = 126 seconds = 2.10 minutes *** tstart() called on glados *** at Wed Oct 24 11:20:28 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6559024240924032 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2376536061778514 [Eh] Opposite-Spin Energy = -0.7889699631891801 [Eh] Correlation Energy = -1.0266235693670316 [Eh] Total Energy = -244.6825259934594214 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0792178687259505 [Eh] SCS Opposite-Spin Energy = -0.9467639558270161 [Eh] SCS Correlation Energy = -1.0259818245529666 [Eh] SCS Total Energy = -244.6818842486453605 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:20:35 2018 Module time: user time = 6.37 seconds = 0.11 minutes system time = 0.53 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 95.13 seconds = 1.59 minutes system time = 27.37 seconds = 0.46 minutes total time = 133 seconds = 2.22 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68252599345942) ==> 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 glados *** at Wed Oct 24 11:20:35 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.000000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10494 B = 0.02463 C = 0.02237 [cm^-1] Rotational constants: A = 3146.07312 B = 738.39538 C = 670.53269 [MHz] Nuclear repulsion = 399.505357604448193 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.711 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.6764 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.2626829356E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 76.38697561241409 7.63870e+01 9.06254e-02 @DF-RHF iter 1: -335.17826079372600 -4.11565e+02 3.73196e-02 @DF-RHF iter 2: -170.25740899514057 1.64921e+02 5.60378e-02 DIIS @DF-RHF iter 3: -408.68963182631694 -2.38432e+02 5.82373e-02 DIIS @DF-RHF iter 4: -502.51362086203403 -9.38240e+01 3.49671e-02 DIIS @DF-RHF iter 5: -533.18444751073889 -3.06708e+01 1.41771e-02 DIIS @DF-RHF iter 6: -538.62860882081907 -5.44416e+00 6.16504e-03 DIIS @DF-RHF iter 7: -539.84126718464336 -1.21266e+00 3.00613e-03 SOSCF, nmicro = 15 @DF-RHF iter 8: -540.06512632653983 -2.23859e-01 9.05969e-04 SOSCF, nmicro = 15 @DF-RHF iter 9: -540.18879357648677 -1.23667e-01 2.51540e-04 SOSCF, nmicro = 15 @DF-RHF iter 10: -540.19725043352435 -8.45686e-03 1.53081e-05 SOSCF, nmicro = 15 @DF-RHF iter 11: -540.19730482553905 -5.43920e-05 2.34364e-07 SOSCF, nmicro = 15 @DF-RHF iter 12: -540.19730483359581 -8.05676e-09 9.13629e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.635966 2A -15.635795 3A -15.635548 4A -11.444649 5A -11.285559 6A -7.621025 7A -5.474003 8A -5.467804 9A -5.466875 10A -2.172655 11A -2.167728 12A -2.166677 13A -2.160749 14A -2.160610 15A -1.405626 16A -1.277839 17A -1.238391 18A -1.007192 19A -0.904003 20A -0.851537 21A -0.833806 22A -0.793305 23A -0.721412 24A -0.710777 25A -0.661514 26A -0.628973 27A -0.609606 28A -0.581784 29A -0.494231 30A -0.473624 31A -0.292634 32A -0.272526 33A -0.148209 Virtual: 34A 0.041402 35A 0.055835 36A 0.058257 37A 0.080221 38A 0.089086 39A 0.095672 40A 0.101639 41A 0.109190 42A 0.116900 43A 0.130465 44A 0.156200 45A 0.164331 46A 0.168546 47A 0.182298 48A 0.190396 49A 0.193033 50A 0.206281 51A 0.214840 52A 0.225950 53A 0.242557 54A 0.252864 55A 0.257773 56A 0.261046 57A 0.267895 58A 0.274873 59A 0.279226 60A 0.285289 61A 0.292698 62A 0.296595 63A 0.304365 64A 0.316391 65A 0.320145 66A 0.323013 67A 0.329916 68A 0.339855 69A 0.342537 70A 0.352052 71A 0.359499 72A 0.374900 73A 0.380745 74A 0.389310 75A 0.392295 76A 0.399407 77A 0.413762 78A 0.415652 79A 0.429704 80A 0.433175 81A 0.436264 82A 0.442341 83A 0.449136 84A 0.458163 85A 0.471027 86A 0.483619 87A 0.490286 88A 0.498468 89A 0.500876 90A 0.510288 91A 0.521837 92A 0.526870 93A 0.537544 94A 0.540524 95A 0.552325 96A 0.554343 97A 0.566982 98A 0.570560 99A 0.572014 100A 0.584462 101A 0.589578 102A 0.597543 103A 0.613699 104A 0.617619 105A 0.632343 106A 0.649100 107A 0.657474 108A 0.678754 109A 0.685402 110A 0.688457 111A 0.716023 112A 0.731720 113A 0.735578 114A 0.759510 115A 0.767744 116A 0.785416 117A 0.791663 118A 0.811146 119A 0.819812 120A 0.824731 121A 0.841058 122A 0.852466 123A 0.863380 124A 0.880956 125A 0.888264 126A 0.912200 127A 0.927094 128A 0.941678 129A 0.947543 130A 0.951815 131A 0.970010 132A 0.978432 133A 0.990263 134A 0.998191 135A 1.022949 136A 1.026064 137A 1.067580 138A 1.074889 139A 1.094775 140A 1.107457 141A 1.126777 142A 1.141301 143A 1.158336 144A 1.168351 145A 1.173340 146A 1.181869 147A 1.206930 148A 1.225401 149A 1.267405 150A 1.285954 151A 1.311119 152A 1.314524 153A 1.342236 154A 1.350778 155A 1.367606 156A 1.382804 157A 1.435594 158A 1.445534 159A 1.477579 160A 1.498125 161A 1.525919 162A 1.564365 163A 1.580665 164A 1.590975 165A 1.647665 166A 1.663014 167A 1.717573 168A 1.724815 169A 1.753223 170A 1.779582 171A 1.811487 172A 1.833313 173A 1.857502 174A 1.892518 175A 1.901466 176A 1.921960 177A 1.966046 178A 1.973178 179A 1.978831 180A 1.996999 181A 2.017468 182A 2.032028 183A 2.061761 184A 2.067300 185A 2.100680 186A 2.114652 187A 2.130674 188A 2.150309 189A 2.170164 190A 2.179041 191A 2.189283 192A 2.228129 193A 2.233695 194A 2.292216 195A 2.316382 196A 2.358665 197A 2.380526 198A 2.409719 199A 2.433313 200A 2.454078 201A 2.462202 202A 2.507870 203A 2.548512 204A 2.577206 205A 2.595960 206A 2.623193 207A 2.637390 208A 2.708521 209A 2.733778 210A 2.759500 211A 2.800419 212A 2.821406 213A 2.828562 214A 2.856991 215A 2.897390 216A 2.936694 217A 2.968260 218A 3.008734 219A 3.019325 220A 3.052209 221A 3.061217 222A 3.079087 223A 3.115886 224A 3.166581 225A 3.189778 226A 3.211429 227A 3.273724 228A 3.312417 229A 3.341303 230A 3.378584 231A 3.391499 232A 3.420093 233A 3.433524 234A 3.468152 235A 3.505926 236A 3.520371 237A 3.547829 238A 3.565775 239A 3.594602 240A 3.613338 241A 3.632762 242A 3.646812 243A 3.666906 244A 3.677215 245A 3.693329 246A 3.713996 247A 3.747788 248A 3.767033 249A 3.816850 250A 3.819629 251A 3.844993 252A 3.868338 253A 3.927419 254A 3.957863 255A 3.990899 256A 4.039136 257A 4.060475 258A 4.113305 259A 4.165910 260A 4.194088 261A 4.245040 262A 4.341713 263A 4.395745 264A 4.428640 265A 4.499525 266A 4.541023 267A 4.554416 268A 4.586349 269A 4.615786 270A 4.628493 271A 4.759116 272A 4.858898 273A 4.891727 274A 4.921937 275A 5.114748 276A 5.158005 277A 5.200557 278A 5.240168 279A 5.282208 280A 5.290203 281A 5.353355 282A 5.371647 283A 5.389135 284A 5.411587 285A 5.462572 286A 5.485228 287A 5.503701 288A 5.542244 289A 5.652413 290A 5.675667 291A 5.684812 292A 5.695341 293A 5.727574 294A 5.730811 295A 5.794119 296A 5.836565 297A 5.895964 298A 5.964367 299A 6.005915 300A 6.094070 301A 6.108998 302A 6.207476 303A 6.439544 304A 6.446071 305A 6.667294 306A 6.733285 307A 23.697296 308A 24.486330 309A 33.579091 310A 33.751531 311A 34.062263 312A 35.548846 313A 35.660079 314A 35.933121 315A 44.090155 316A 118.927979 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.19730483359581 => Energetics <= Nuclear Repulsion Energy = 399.5053576044481929 One-Electron Energy = -1642.6000605079557317 Two-Electron Energy = 702.8973980699117874 Total Energy = -540.1973048335958083 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: 33.1044 Y: -29.4682 Z: -94.4863 Electronic Dipole Moment: [e a0] X: -34.4362 Y: 30.8424 Z: 97.8231 Dipole Moment: [e a0] X: -1.3318 Y: 1.3742 Z: 3.3368 Total: 3.8466 Dipole Moment: [D] X: -3.3852 Y: 3.4929 Z: 8.4813 Total: 9.7772 *** tstop() called on glados at Wed Oct 24 11:22:46 2018 Module time: user time = 89.09 seconds = 1.48 minutes system time = 40.02 seconds = 0.67 minutes total time = 131 seconds = 2.18 minutes Total time: user time = 184.22 seconds = 3.07 minutes system time = 67.39 seconds = 1.12 minutes total time = 264 seconds = 4.40 minutes *** tstart() called on glados *** at Wed Oct 24 11:22:46 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.1973048335958083 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4887207861768598 [Eh] Opposite-Spin Energy = -1.2181156816060776 [Eh] Correlation Energy = -1.7068364677829373 [Eh] Total Energy = -541.9041413013787860 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1629069287256199 [Eh] SCS Opposite-Spin Energy = -1.4617388179272932 [Eh] SCS Correlation Energy = -1.6246457466529132 [Eh] SCS Total Energy = -541.8219505802487674 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:22:55 2018 Module time: user time = 8.30 seconds = 0.14 minutes system time = 0.73 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 192.52 seconds = 3.21 minutes system time = 68.12 seconds = 1.14 minutes total time = 273 seconds = 4.55 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -541.90414130137879) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.033538673353 0.000000000000 0.000000000000 2 -541.904141301379 81.198080188965 81.198080188965 => 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 81.198080 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 glados *** at Wed Oct 24 11:22:56 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10394 B = 0.02292 C = 0.02094 [cm^-1] Rotational constants: A = 3116.14792 B = 687.14173 C = 627.67095 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.710 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.7966 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.2920068797E-05. 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: 352.76882982551865 3.52769e+02 9.28042e-02 @DF-RHF iter 1: -59.66039167543114 -4.12429e+02 4.36489e-02 @DF-RHF iter 2: -256.57264425836559 -1.96912e+02 3.02254e-02 DIIS @DF-RHF iter 3: -294.64511394205755 -3.80725e+01 7.28685e-03 DIIS @DF-RHF iter 4: -296.71176176610186 -2.06665e+00 7.82407e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74350463865557 -3.17429e-02 2.31448e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74359744607312 -9.28074e-05 1.83025e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74359745414972 -8.07660e-09 2.39693e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464701 2A -5.312883 3A -5.312882 4A -5.312880 5A -2.006777 6A -2.006777 7A -2.006776 8A -2.006774 9A -2.006773 10A -0.607711 11A -0.126088 12A -0.126076 13A -0.126060 Virtual: 14A 0.157139 15A 0.165035 16A 0.170629 17A 0.173006 18A 0.200101 19A 0.216469 20A 0.226963 21A 0.251052 22A 0.253231 23A 0.290354 24A 0.302415 25A 0.307288 26A 0.318058 27A 0.323837 28A 0.334284 29A 0.340825 30A 0.351236 31A 0.358525 32A 0.362687 33A 0.382739 34A 0.392176 35A 0.397387 36A 0.400856 37A 0.404663 38A 0.410378 39A 0.420728 40A 0.429110 41A 0.436715 42A 0.441722 43A 0.455078 44A 0.462129 45A 0.464027 46A 0.474426 47A 0.485579 48A 0.502193 49A 0.509793 50A 0.515828 51A 0.524400 52A 0.534237 53A 0.539031 54A 0.550229 55A 0.551455 56A 0.564682 57A 0.569466 58A 0.588594 59A 0.594792 60A 0.610949 61A 0.613604 62A 0.619707 63A 0.626680 64A 0.637073 65A 0.638542 66A 0.649052 67A 0.656311 68A 0.660486 69A 0.682818 70A 0.693037 71A 0.703059 72A 0.720392 73A 0.730604 74A 0.742008 75A 0.750030 76A 0.760749 77A 0.762972 78A 0.772734 79A 0.781506 80A 0.792625 81A 0.806582 82A 0.816880 83A 0.834300 84A 0.838421 85A 0.850897 86A 0.854991 87A 0.863188 88A 0.873260 89A 0.891145 90A 0.894925 91A 0.903667 92A 0.921890 93A 0.942136 94A 0.952055 95A 0.954992 96A 0.964695 97A 0.973572 98A 0.987070 99A 1.000335 100A 1.011878 101A 1.021483 102A 1.038424 103A 1.052477 104A 1.060978 105A 1.080955 106A 1.094693 107A 1.113196 108A 1.146539 109A 1.153329 110A 1.168242 111A 1.171046 112A 1.225421 113A 1.254918 114A 1.283297 115A 1.339056 116A 1.360698 117A 1.391661 118A 1.400181 119A 1.429885 120A 1.448462 121A 1.466340 122A 1.468628 123A 1.480216 124A 1.489445 125A 1.536817 126A 1.550888 127A 1.555137 128A 1.568615 129A 1.605892 130A 1.614268 131A 1.624930 132A 1.641556 133A 1.664731 134A 1.670698 135A 1.687060 136A 1.711753 137A 1.733864 138A 1.766116 139A 1.768946 140A 1.804226 141A 1.836668 142A 1.841251 143A 1.858854 144A 1.888712 145A 1.891666 146A 1.906899 147A 1.937902 148A 1.944913 149A 1.968712 150A 1.984864 151A 2.008624 152A 2.058198 153A 2.074754 154A 2.092548 155A 2.104461 156A 2.137440 157A 2.146473 158A 2.170213 159A 2.203486 160A 2.213115 161A 2.226164 162A 2.233522 163A 2.253274 164A 2.288467 165A 2.327076 166A 2.338391 167A 2.377855 168A 2.405844 169A 2.428394 170A 2.501269 171A 2.513473 172A 2.540729 173A 2.570333 174A 2.590241 175A 2.644403 176A 2.650388 177A 2.694778 178A 2.719727 179A 2.769613 180A 2.806650 181A 2.832850 182A 2.851714 183A 2.865063 184A 2.934870 185A 2.986426 186A 3.020137 187A 3.059477 188A 3.114093 189A 3.164966 190A 3.169085 191A 3.215696 192A 3.228415 193A 3.288635 194A 3.322307 195A 3.363978 196A 3.385411 197A 3.429375 198A 3.459000 199A 3.510777 200A 3.568721 201A 3.626420 202A 3.720343 203A 3.763662 204A 3.772895 205A 3.796683 206A 3.832332 207A 3.837792 208A 3.865475 209A 3.893180 210A 3.921631 211A 3.938002 212A 3.967978 213A 3.968681 214A 4.002956 215A 4.040566 216A 4.071526 217A 4.092621 218A 4.099810 219A 4.147245 220A 4.267600 221A 4.360456 222A 4.387477 223A 4.436085 224A 4.454770 225A 4.481356 226A 4.556800 227A 4.564957 228A 4.595211 229A 4.667272 230A 4.737995 231A 4.807081 232A 4.839526 233A 4.854490 234A 4.915887 235A 4.927961 236A 4.942133 237A 5.002614 238A 5.049040 239A 5.104631 240A 5.122306 241A 5.151515 242A 5.239262 243A 5.292269 244A 5.324850 245A 5.418201 246A 5.497291 247A 5.524925 248A 5.550156 249A 5.567890 250A 5.611892 251A 5.630642 252A 5.719685 253A 5.760999 254A 5.861567 255A 5.903702 256A 5.983304 257A 6.026355 258A 6.093208 259A 6.234332 260A 6.271892 261A 6.323797 262A 6.357254 263A 6.466537 264A 6.521061 265A 6.537284 266A 6.606615 267A 6.694247 268A 6.758555 269A 6.781761 270A 6.805478 271A 6.921617 272A 6.951249 273A 7.039493 274A 7.222898 275A 7.240598 276A 7.250004 277A 7.304772 278A 7.336342 279A 7.395760 280A 7.449584 281A 7.497991 282A 7.520388 283A 7.581265 284A 7.650217 285A 7.671979 286A 7.719121 287A 7.804406 288A 7.890957 289A 7.925974 290A 8.003878 291A 8.140492 292A 8.215081 293A 8.258213 294A 8.300427 295A 8.343441 296A 8.536490 297A 8.587995 298A 9.050205 299A 9.395785 300A 9.597951 301A 9.762023 302A 10.702916 303A 11.704066 304A 14.610963 305A 14.750109 306A 15.025387 307A 35.676010 308A 35.777419 309A 36.051229 310A 44.206474 311A 66.469354 312A 67.431597 313A 94.192080 314A 94.379130 315A 94.733565 316A 119.069258 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74359745414972 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6408801685538492 Two-Electron Energy = 227.8972827144041275 Total Energy = -296.7435974541497217 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: 33.1044 Y: -29.4682 Z: -99.2106 Electronic Dipole Moment: [e a0] X: -34.4284 Y: 30.6474 Z: 103.1773 Dipole Moment: [e a0] X: -1.3240 Y: 1.1792 Z: 3.9667 Total: 4.3449 Dipole Moment: [D] X: -3.3653 Y: 2.9971 Z: 10.0823 Total: 11.0436 *** tstop() called on glados at Wed Oct 24 11:23:54 2018 Module time: user time = 41.95 seconds = 0.70 minutes system time = 14.28 seconds = 0.24 minutes total time = 58 seconds = 0.97 minutes Total time: user time = 234.89 seconds = 3.91 minutes system time = 82.41 seconds = 1.37 minutes total time = 332 seconds = 5.53 minutes *** tstart() called on glados *** at Wed Oct 24 11:23:54 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435974541497217 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2149076845422037 [Eh] Opposite-Spin Energy = -0.3907524654798420 [Eh] Correlation Energy = -0.6056601500220458 [Eh] Total Energy = -297.3492576041717825 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0716358948474012 [Eh] SCS Opposite-Spin Energy = -0.4689029585758104 [Eh] SCS Correlation Energy = -0.5405388534232116 [Eh] SCS Total Energy = -297.2841363075729078 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:24:00 2018 Module time: user time = 5.70 seconds = 0.09 minutes system time = 0.41 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 240.59 seconds = 4.01 minutes system time = 82.82 seconds = 1.38 minutes total time = 338 seconds = 5.63 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34925760417178) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 11:24:00 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10394 B = 0.02292 C = 0.02094 [cm^-1] Rotational constants: A = 3116.14792 B = 687.14173 C = 627.67095 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.710 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.7966 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.2920068797E-05. 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: -241.18002821773652 -2.41180e+02 1.49490e-02 @DF-RHF iter 1: -243.44227775103815 -2.26225e+00 2.16049e-03 @DF-RHF iter 2: -243.61360712624548 -1.71329e-01 9.86553e-04 DIIS @DF-RHF iter 3: -243.65414189810443 -4.05348e-02 1.79112e-04 DIIS @DF-RHF iter 4: -243.65670389951674 -2.56200e-03 5.75161e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65695360889134 -2.49709e-04 1.72383e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65695361228023 -3.38889e-09 9.48784e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789210 2A -15.787657 3A -15.787010 4A -11.595115 5A -11.439825 6A -1.534875 7A -1.400023 8A -1.387113 9A -1.142694 10A -1.041765 11A -0.976639 12A -0.938204 13A -0.861376 14A -0.858942 15A -0.825878 16A -0.797128 17A -0.745476 18A -0.727073 19A -0.622205 20A -0.592359 Virtual: 21A -0.082588 22A -0.066830 23A -0.058980 24A -0.055200 25A -0.023880 26A -0.020715 27A -0.013990 28A -0.012692 29A -0.006709 30A 0.002771 31A 0.018212 32A 0.036479 33A 0.045489 34A 0.051458 35A 0.053837 36A 0.061157 37A 0.070045 38A 0.073758 39A 0.078841 40A 0.085386 41A 0.093525 42A 0.106140 43A 0.115714 44A 0.131894 45A 0.140270 46A 0.144475 47A 0.154340 48A 0.158071 49A 0.167736 50A 0.169544 51A 0.176694 52A 0.182457 53A 0.190236 54A 0.198471 55A 0.203465 56A 0.208547 57A 0.215219 58A 0.232079 59A 0.235562 60A 0.237269 61A 0.245952 62A 0.255531 63A 0.261407 64A 0.263583 65A 0.273295 66A 0.280750 67A 0.284373 68A 0.299685 69A 0.308821 70A 0.309868 71A 0.317661 72A 0.323938 73A 0.328215 74A 0.333146 75A 0.349431 76A 0.361661 77A 0.371051 78A 0.372414 79A 0.379894 80A 0.387173 81A 0.397844 82A 0.413722 83A 0.414888 84A 0.420356 85A 0.432984 86A 0.441011 87A 0.449476 88A 0.455391 89A 0.460569 90A 0.466482 91A 0.475070 92A 0.486383 93A 0.488385 94A 0.522782 95A 0.529768 96A 0.535047 97A 0.561566 98A 0.569256 99A 0.573994 100A 0.578113 101A 0.605668 102A 0.626040 103A 0.631369 104A 0.651090 105A 0.672577 106A 0.673215 107A 0.698321 108A 0.704430 109A 0.715761 110A 0.722207 111A 0.735170 112A 0.744805 113A 0.755571 114A 0.769413 115A 0.780736 116A 0.787458 117A 0.798289 118A 0.812019 119A 0.818663 120A 0.827424 121A 0.831220 122A 0.850519 123A 0.866012 124A 0.873698 125A 0.893839 126A 0.905217 127A 0.919781 128A 0.942501 129A 0.957882 130A 0.992406 131A 1.016311 132A 1.026495 133A 1.040266 134A 1.053585 135A 1.058135 136A 1.064121 137A 1.099279 138A 1.116768 139A 1.167132 140A 1.199241 141A 1.216241 142A 1.233137 143A 1.305555 144A 1.331538 145A 1.366525 146A 1.397562 147A 1.411827 148A 1.434671 149A 1.458876 150A 1.471340 151A 1.515499 152A 1.567967 153A 1.609946 154A 1.633829 155A 1.659786 156A 1.686022 157A 1.720448 158A 1.727900 159A 1.790844 160A 1.801449 161A 1.840647 162A 1.860313 163A 1.886869 164A 1.894704 165A 1.909452 166A 1.923138 167A 1.945030 168A 1.954384 169A 1.977143 170A 2.005800 171A 2.022303 172A 2.045271 173A 2.057841 174A 2.058389 175A 2.077910 176A 2.097674 177A 2.139832 178A 2.147202 179A 2.164564 180A 2.185060 181A 2.200592 182A 2.230059 183A 2.248102 184A 2.253736 185A 2.278523 186A 2.284203 187A 2.307530 188A 2.332927 189A 2.360481 190A 2.366300 191A 2.377760 192A 2.387976 193A 2.420146 194A 2.454117 195A 2.475760 196A 2.486582 197A 2.515644 198A 2.572837 199A 2.598730 200A 2.626707 201A 2.644416 202A 2.658996 203A 2.681114 204A 2.695893 205A 2.767120 206A 2.774955 207A 2.818620 208A 2.841882 209A 2.874395 210A 2.895646 211A 2.925238 212A 2.935525 213A 2.953122 214A 3.009843 215A 3.047206 216A 3.057813 217A 3.108114 218A 3.139644 219A 3.170560 220A 3.204662 221A 3.242388 222A 3.257824 223A 3.287444 224A 3.298416 225A 3.335324 226A 3.385594 227A 3.442352 228A 3.456640 229A 3.488469 230A 3.501314 231A 3.515901 232A 3.531325 233A 3.561092 234A 3.583348 235A 3.627458 236A 3.638937 237A 3.651908 238A 3.682069 239A 3.707895 240A 3.771411 241A 3.860282 242A 3.895279 243A 3.944385 244A 4.033998 245A 4.069121 246A 4.196009 247A 4.245855 248A 4.273313 249A 4.338339 250A 4.401806 251A 4.407528 252A 4.430050 253A 4.451040 254A 4.457668 255A 4.512849 256A 4.619379 257A 4.731838 258A 4.742231 259A 4.777913 260A 4.975210 261A 5.007185 262A 5.049268 263A 5.102054 264A 5.139292 265A 5.165745 266A 5.214078 267A 5.234661 268A 5.261783 269A 5.306148 270A 5.335048 271A 5.341576 272A 5.375238 273A 5.503289 274A 5.517174 275A 5.530255 276A 5.543445 277A 5.549537 278A 5.581901 279A 5.652749 280A 5.687158 281A 5.747425 282A 5.809153 283A 5.858637 284A 5.946422 285A 5.959556 286A 6.057519 287A 6.289678 288A 6.300267 289A 6.520518 290A 6.586152 291A 10.073097 292A 10.084908 293A 10.117740 294A 10.133251 295A 10.166848 296A 10.178295 297A 10.247822 298A 10.318115 299A 10.424663 300A 10.763587 301A 12.619686 302A 12.625064 303A 12.736506 304A 12.792842 305A 12.926258 306A 17.332391 307A 23.540258 308A 24.330371 309A 33.426057 310A 33.592676 311A 33.901323 312A 84.181653 313A 84.301300 314A 84.611630 315A 88.617107 316A 289.255920 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65695361228023 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4988361613977759 Two-Electron Energy = 266.3988506647901886 Total Energy = -243.6569536122802333 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: 0.0130 Y: 0.5624 Z: -0.0189 Dipole Moment: [e a0] X: 0.0130 Y: 0.5624 Z: -0.0189 Total: 0.5629 Dipole Moment: [D] X: 0.0330 Y: 1.4295 Z: -0.0482 Total: 1.4307 *** tstop() called on glados at Wed Oct 24 11:24:54 2018 Module time: user time = 40.30 seconds = 0.67 minutes system time = 11.18 seconds = 0.19 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 280.90 seconds = 4.68 minutes system time = 94.00 seconds = 1.57 minutes total time = 392 seconds = 6.53 minutes *** tstart() called on glados *** at Wed Oct 24 11:24:54 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6569536122802333 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2376009234926861 [Eh] Opposite-Spin Energy = -0.7887561475093262 [Eh] Correlation Energy = -1.0263570710020122 [Eh] Total Energy = -244.6833106832822580 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0792003078308954 [Eh] SCS Opposite-Spin Energy = -0.9465073770111914 [Eh] SCS Correlation Energy = -1.0257076848420867 [Eh] SCS Total Energy = -244.6826612971223085 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:25:01 2018 Module time: user time = 6.34 seconds = 0.11 minutes system time = 0.52 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 287.24 seconds = 4.79 minutes system time = 94.52 seconds = 1.58 minutes total time = 399 seconds = 6.65 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68331068328226) ==> 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 glados *** at Wed Oct 24 11:25:01 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.100000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10394 B = 0.02292 C = 0.02094 [cm^-1] Rotational constants: A = 3116.14792 B = 687.14173 C = 627.67095 [MHz] Nuclear repulsion = 393.088875244530300 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.710 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.7966 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.2920068797E-05. 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: 76.37729237615068 7.63773e+01 8.98356e-02 @DF-RHF iter 1: -334.49107960914608 -4.10868e+02 3.68259e-02 @DF-RHF iter 2: -165.07223235507527 1.69419e+02 5.49615e-02 DIIS @DF-RHF iter 3: -414.80431152804675 -2.49732e+02 5.81082e-02 DIIS @DF-RHF iter 4: -501.83286218817813 -8.70286e+01 3.45374e-02 DIIS @DF-RHF iter 5: -534.13564350785032 -3.23028e+01 1.31248e-02 DIIS @DF-RHF iter 6: -538.77414174084117 -4.63850e+00 5.89910e-03 DIIS @DF-RHF iter 7: -539.94444270881127 -1.17030e+00 2.81094e-03 SOSCF, nmicro = 15 @DF-RHF iter 8: -540.20544468606511 -2.61002e-01 5.31045e-04 SOSCF, nmicro = 15 @DF-RHF iter 9: -540.26532213279381 -5.98774e-02 1.84818e-04 SOSCF, nmicro = 13 @DF-RHF iter 10: -540.26850219987739 -3.18007e-03 5.04722e-06 SOSCF, nmicro = 15 @DF-RHF iter 11: -540.26851055225097 -8.35237e-06 3.65901e-08 SOSCF, nmicro = 15 @DF-RHF iter 12: -540.26851055241173 -1.60753e-10 2.65323e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.634856 2A -15.634599 3A -15.627452 4A -11.439026 5A -11.280926 6A -7.606713 7A -5.458091 8A -5.454071 9A -5.453327 10A -2.155176 11A -2.152085 12A -2.151305 13A -2.147617 14A -2.147526 15A -1.393571 16A -1.265649 17A -1.236133 18A -0.998367 19A -0.896650 20A -0.833829 21A -0.826193 22A -0.789822 23A -0.715470 24A -0.709231 25A -0.652534 26A -0.630633 27A -0.603450 28A -0.576557 29A -0.482623 30A -0.469800 31A -0.283181 32A -0.266954 33A -0.168343 Virtual: 34A 0.041057 35A 0.057392 36A 0.059969 37A 0.081881 38A 0.090110 39A 0.096237 40A 0.101274 41A 0.109271 42A 0.116851 43A 0.134938 44A 0.156937 45A 0.164725 46A 0.169262 47A 0.183854 48A 0.191083 49A 0.194120 50A 0.207057 51A 0.215637 52A 0.226933 53A 0.244098 54A 0.253949 55A 0.257319 56A 0.262212 57A 0.271007 58A 0.276292 59A 0.282354 60A 0.285597 61A 0.294126 62A 0.296603 63A 0.305362 64A 0.316399 65A 0.320544 66A 0.323512 67A 0.329944 68A 0.340011 69A 0.342434 70A 0.353245 71A 0.360961 72A 0.376153 73A 0.382076 74A 0.389852 75A 0.393852 76A 0.400818 77A 0.414119 78A 0.417781 79A 0.431475 80A 0.434384 81A 0.437453 82A 0.443916 83A 0.450473 84A 0.458707 85A 0.471869 86A 0.485801 87A 0.489375 88A 0.498593 89A 0.503244 90A 0.510106 91A 0.521857 92A 0.527480 93A 0.539063 94A 0.542374 95A 0.553740 96A 0.555702 97A 0.568026 98A 0.570560 99A 0.573203 100A 0.585307 101A 0.592206 102A 0.597408 103A 0.614128 104A 0.618714 105A 0.631114 106A 0.650554 107A 0.655217 108A 0.678920 109A 0.685734 110A 0.691307 111A 0.714627 112A 0.731946 113A 0.735863 114A 0.759447 115A 0.764519 116A 0.785908 117A 0.788966 118A 0.811816 119A 0.816535 120A 0.823064 121A 0.844136 122A 0.851514 123A 0.864374 124A 0.880824 125A 0.890359 126A 0.913461 127A 0.930019 128A 0.942371 129A 0.949374 130A 0.953936 131A 0.971116 132A 0.979828 133A 0.996383 134A 1.001744 135A 1.029779 136A 1.031401 137A 1.070686 138A 1.082346 139A 1.093987 140A 1.110083 141A 1.132757 142A 1.141368 143A 1.160049 144A 1.169725 145A 1.177621 146A 1.184262 147A 1.207797 148A 1.232208 149A 1.273563 150A 1.294180 151A 1.309163 152A 1.322707 153A 1.335476 154A 1.351378 155A 1.365479 156A 1.393288 157A 1.432600 158A 1.447083 159A 1.482498 160A 1.501465 161A 1.526557 162A 1.565625 163A 1.582023 164A 1.591639 165A 1.650104 166A 1.663588 167A 1.706391 168A 1.723228 169A 1.745811 170A 1.777175 171A 1.814252 172A 1.825790 173A 1.857972 174A 1.888716 175A 1.901132 176A 1.938059 177A 1.963444 178A 1.974473 179A 1.983512 180A 1.993335 181A 2.016135 182A 2.035107 183A 2.061356 184A 2.068035 185A 2.085975 186A 2.112808 187A 2.125437 188A 2.148356 189A 2.165232 190A 2.182144 191A 2.189927 192A 2.225282 193A 2.228865 194A 2.290624 195A 2.313270 196A 2.357261 197A 2.375119 198A 2.407778 199A 2.435487 200A 2.454023 201A 2.464235 202A 2.503107 203A 2.547955 204A 2.575999 205A 2.592101 206A 2.604215 207A 2.638458 208A 2.710754 209A 2.737190 210A 2.755531 211A 2.803759 212A 2.822591 213A 2.826607 214A 2.860359 215A 2.890908 216A 2.933074 217A 2.970017 218A 3.003943 219A 3.016556 220A 3.055348 221A 3.059915 222A 3.076501 223A 3.096590 224A 3.155658 225A 3.192345 226A 3.211292 227A 3.275958 228A 3.313814 229A 3.345059 230A 3.380119 231A 3.390373 232A 3.423107 233A 3.429076 234A 3.467398 235A 3.488947 236A 3.508208 237A 3.538283 238A 3.555625 239A 3.594546 240A 3.616758 241A 3.639071 242A 3.650596 243A 3.667029 244A 3.677213 245A 3.687797 246A 3.705523 247A 3.747863 248A 3.770441 249A 3.813866 250A 3.825867 251A 3.848898 252A 3.858458 253A 3.907567 254A 3.950273 255A 3.978622 256A 4.027140 257A 4.057547 258A 4.099906 259A 4.155947 260A 4.193663 261A 4.237740 262A 4.345735 263A 4.396262 264A 4.427109 265A 4.500576 266A 4.546861 267A 4.555929 268A 4.587560 269A 4.615464 270A 4.620955 271A 4.763272 272A 4.865279 273A 4.894490 274A 4.928351 275A 5.124100 276A 5.159226 277A 5.204115 278A 5.243947 279A 5.272295 280A 5.289807 281A 5.339872 282A 5.369596 283A 5.386297 284A 5.412664 285A 5.453766 286A 5.483478 287A 5.498542 288A 5.528978 289A 5.659063 290A 5.676573 291A 5.678292 292A 5.694684 293A 5.701560 294A 5.731868 295A 5.801413 296A 5.837093 297A 5.900074 298A 5.956320 299A 6.007206 300A 6.096832 301A 6.108891 302A 6.204815 303A 6.440547 304A 6.449050 305A 6.670901 306A 6.736242 307A 23.697593 308A 24.485247 309A 33.578475 310A 33.745780 311A 34.057459 312A 35.537664 313A 35.639013 314A 35.909965 315A 44.066725 316A 118.931875 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.26851055241173 => Energetics <= Nuclear Repulsion Energy = 393.0888752445302998 One-Electron Energy = -1630.4312527990132367 Two-Electron Energy = 697.0738670020712107 Total Energy = -540.2685105524117262 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: 33.1044 Y: -29.4682 Z: -99.2106 Electronic Dipole Moment: [e a0] X: -34.3403 Y: 30.8816 Z: 102.7526 Dipole Moment: [e a0] X: -1.2359 Y: 1.4134 Z: 3.5420 Total: 4.0089 Dipole Moment: [D] X: -3.1413 Y: 3.5926 Z: 9.0029 Total: 10.1895 *** tstop() called on glados at Wed Oct 24 11:27:09 2018 Module time: user time = 86.98 seconds = 1.45 minutes system time = 39.15 seconds = 0.65 minutes total time = 128 seconds = 2.13 minutes Total time: user time = 374.23 seconds = 6.24 minutes system time = 133.67 seconds = 2.23 minutes total time = 527 seconds = 8.78 minutes *** tstart() called on glados *** at Wed Oct 24 11:27:09 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.2685105524117262 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4835026818763416 [Eh] Opposite-Spin Energy = -1.2117206781983354 [Eh] Correlation Energy = -1.6952233600746771 [Eh] Total Energy = -541.9637339124864184 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1611675606254472 [Eh] SCS Opposite-Spin Energy = -1.4540648138380023 [Eh] SCS Correlation Energy = -1.6152323744634496 [Eh] SCS Total Energy = -541.8837429268751293 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:27:18 2018 Module time: user time = 8.34 seconds = 0.14 minutes system time = 0.76 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 382.57 seconds = 6.38 minutes system time = 134.43 seconds = 2.24 minutes total time = 536 seconds = 8.93 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -541.96373391248642) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.032568287454 0.000000000000 0.000000000000 2 -541.963733912486 43.194224218763 43.194224218763 => 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 43.194224 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 glados *** at Wed Oct 24 11:27:19 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10308 B = 0.02136 C = 0.01962 [cm^-1] Rotational constants: A = 3090.23868 B = 640.38610 C = 588.16635 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.709 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.9007 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3212726386E-05. 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: 352.76930730273159 3.52769e+02 9.20332e-02 @DF-RHF iter 1: -58.71556314124698 -4.11485e+02 4.35601e-02 @DF-RHF iter 2: -256.61096098047403 -1.97895e+02 3.01396e-02 DIIS @DF-RHF iter 3: -294.64502744246471 -3.80341e+01 7.28307e-03 DIIS @DF-RHF iter 4: -296.71145169601965 -2.06642e+00 7.82121e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74349826355893 -3.20466e-02 2.35919e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74359441750687 -9.61539e-05 1.88272e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74359442599649 -8.48962e-09 2.51025e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464690 2A -5.312873 3A -5.312871 4A -5.312869 5A -2.006767 6A -2.006766 7A -2.006766 8A -2.006764 9A -2.006763 10A -0.607706 11A -0.126085 12A -0.126073 13A -0.126055 Virtual: 14A 0.157806 15A 0.164170 16A 0.171325 17A 0.173852 18A 0.198420 19A 0.215144 20A 0.225412 21A 0.250213 22A 0.251793 23A 0.288288 24A 0.301596 25A 0.304965 26A 0.316462 27A 0.322387 28A 0.332736 29A 0.339858 30A 0.352211 31A 0.357062 32A 0.360782 33A 0.381595 34A 0.391598 35A 0.398654 36A 0.401182 37A 0.404728 38A 0.408947 39A 0.418861 40A 0.426826 41A 0.434598 42A 0.439674 43A 0.453527 44A 0.460328 45A 0.461875 46A 0.471791 47A 0.482525 48A 0.500776 49A 0.507605 50A 0.513313 51A 0.522692 52A 0.531098 53A 0.536538 54A 0.549277 55A 0.550320 56A 0.563520 57A 0.569063 58A 0.586948 59A 0.593637 60A 0.608931 61A 0.611720 62A 0.618412 63A 0.624652 64A 0.634393 65A 0.636641 66A 0.647534 67A 0.654351 68A 0.659730 69A 0.679420 70A 0.691444 71A 0.700571 72A 0.716600 73A 0.728679 74A 0.739029 75A 0.747838 76A 0.757305 77A 0.760801 78A 0.768694 79A 0.780662 80A 0.788829 81A 0.801669 82A 0.810887 83A 0.832057 84A 0.835473 85A 0.848168 86A 0.853305 87A 0.859579 88A 0.870525 89A 0.888897 90A 0.891768 91A 0.900027 92A 0.918157 93A 0.939208 94A 0.947959 95A 0.952243 96A 0.960179 97A 0.968380 98A 0.982806 99A 0.996396 100A 1.009894 101A 1.020302 102A 1.037115 103A 1.048444 104A 1.060247 105A 1.080499 106A 1.092015 107A 1.110578 108A 1.137485 109A 1.147489 110A 1.156035 111A 1.167006 112A 1.218723 113A 1.251967 114A 1.275519 115A 1.330360 116A 1.363365 117A 1.387400 118A 1.402218 119A 1.435058 120A 1.447187 121A 1.462591 122A 1.467292 123A 1.479267 124A 1.490950 125A 1.528450 126A 1.543048 127A 1.549506 128A 1.554944 129A 1.602306 130A 1.614108 131A 1.621066 132A 1.641728 133A 1.658165 134A 1.670282 135A 1.685869 136A 1.710655 137A 1.733116 138A 1.758808 139A 1.760908 140A 1.799853 141A 1.828881 142A 1.837765 143A 1.854651 144A 1.883801 145A 1.892801 146A 1.902659 147A 1.927187 148A 1.934635 149A 1.962896 150A 1.979173 151A 2.000865 152A 2.051138 153A 2.062284 154A 2.077772 155A 2.104416 156A 2.129026 157A 2.135482 158A 2.167276 159A 2.200875 160A 2.208475 161A 2.222338 162A 2.228383 163A 2.250933 164A 2.283333 165A 2.315640 166A 2.321461 167A 2.351469 168A 2.392119 169A 2.414900 170A 2.485562 171A 2.505281 172A 2.535265 173A 2.562930 174A 2.579823 175A 2.631218 176A 2.642210 177A 2.685752 178A 2.690746 179A 2.764591 180A 2.795579 181A 2.822814 182A 2.849113 183A 2.856845 184A 2.920208 185A 2.979710 186A 3.014894 187A 3.049207 188A 3.108632 189A 3.153846 190A 3.162379 191A 3.201531 192A 3.220978 193A 3.283721 194A 3.318316 195A 3.361510 196A 3.376685 197A 3.419834 198A 3.453941 199A 3.508187 200A 3.565369 201A 3.621693 202A 3.712301 203A 3.754486 204A 3.767527 205A 3.791502 206A 3.824412 207A 3.825940 208A 3.860139 209A 3.886602 210A 3.908305 211A 3.930540 212A 3.952056 213A 3.960889 214A 3.998114 215A 4.038407 216A 4.055396 217A 4.071290 218A 4.079015 219A 4.134549 220A 4.258661 221A 4.342566 222A 4.379301 223A 4.428278 224A 4.445418 225A 4.476639 226A 4.546865 227A 4.554574 228A 4.590676 229A 4.661947 230A 4.734656 231A 4.802041 232A 4.826682 233A 4.850257 234A 4.908278 235A 4.915418 236A 4.938867 237A 4.997291 238A 5.045363 239A 5.097970 240A 5.116786 241A 5.128869 242A 5.235380 243A 5.285352 244A 5.317428 245A 5.398422 246A 5.464887 247A 5.521526 248A 5.546699 249A 5.558407 250A 5.601440 251A 5.624491 252A 5.706194 253A 5.738179 254A 5.847388 255A 5.895594 256A 5.977043 257A 6.016503 258A 6.089926 259A 6.230808 260A 6.264377 261A 6.318591 262A 6.349544 263A 6.452516 264A 6.511528 265A 6.528217 266A 6.601409 267A 6.689911 268A 6.753763 269A 6.776987 270A 6.799254 271A 6.914271 272A 6.944837 273A 7.035295 274A 7.219357 275A 7.236032 276A 7.241536 277A 7.299890 278A 7.332179 279A 7.386781 280A 7.427584 281A 7.493180 282A 7.507882 283A 7.575765 284A 7.635763 285A 7.665370 286A 7.714829 287A 7.799330 288A 7.854805 289A 7.897475 290A 7.998577 291A 8.095076 292A 8.209962 293A 8.254384 294A 8.289901 295A 8.334602 296A 8.526335 297A 8.580941 298A 9.034717 299A 9.387936 300A 9.589653 301A 9.746918 302A 10.696919 303A 11.697039 304A 14.606951 305A 14.741587 306A 15.018698 307A 35.655549 308A 35.746606 309A 36.017837 310A 44.173938 311A 66.461801 312A 67.421829 313A 94.188369 314A 94.368829 315A 94.721285 316A 119.060965 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74359442599649 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6410930136283923 Two-Electron Energy = 227.8974985876318726 Total Energy = -296.7435944259965481 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: 33.1044 Y: -29.4682 Z: -103.9349 Electronic Dipole Moment: [e a0] X: -34.4285 Y: 30.6473 Z: 108.0908 Dipole Moment: [e a0] X: -1.3241 Y: 1.1791 Z: 4.1559 Total: 4.5183 Dipole Moment: [D] X: -3.3655 Y: 2.9971 Z: 10.5631 Total: 11.4843 *** tstop() called on glados at Wed Oct 24 11:28:17 2018 Module time: user time = 41.88 seconds = 0.70 minutes system time = 14.27 seconds = 0.24 minutes total time = 58 seconds = 0.97 minutes Total time: user time = 424.87 seconds = 7.08 minutes system time = 148.70 seconds = 2.48 minutes total time = 595 seconds = 9.92 minutes *** tstart() called on glados *** at Wed Oct 24 11:28:17 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435944259964913 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2145898007167340 [Eh] Opposite-Spin Energy = -0.3896088517118384 [Eh] Correlation Energy = -0.6041986524285724 [Eh] Total Energy = -297.3477930784250702 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0715299335722447 [Eh] SCS Opposite-Spin Energy = -0.4675306220542060 [Eh] SCS Correlation Energy = -0.5390605556264507 [Eh] SCS Total Energy = -297.2826549816229544 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:28:23 2018 Module time: user time = 5.68 seconds = 0.09 minutes system time = 0.42 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 430.55 seconds = 7.18 minutes system time = 149.12 seconds = 2.49 minutes total time = 601 seconds = 10.02 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34779307842507) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 11:28:23 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10308 B = 0.02136 C = 0.01962 [cm^-1] Rotational constants: A = 3090.23868 B = 640.38610 C = 588.16635 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.709 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.9007 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3212726386E-05. 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: -241.18629222088276 -2.41186e+02 1.46559e-02 @DF-RHF iter 1: -243.44307194430985 -2.25678e+00 2.15978e-03 @DF-RHF iter 2: -243.61430203542668 -1.71230e-01 9.86454e-04 DIIS @DF-RHF iter 3: -243.65483087357762 -4.05288e-02 1.79113e-04 DIIS @DF-RHF iter 4: -243.65739197216124 -2.56110e-03 5.75534e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65764166625414 -2.49694e-04 1.71896e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65764166962674 -3.37261e-09 9.44150e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789295 2A -15.788168 3A -15.787089 4A -11.595308 5A -11.439910 6A -1.535027 7A -1.400209 8A -1.387201 9A -1.142815 10A -1.041886 11A -0.976778 12A -0.938303 13A -0.861522 14A -0.859024 15A -0.826039 16A -0.797307 17A -0.745542 18A -0.727153 19A -0.622271 20A -0.592585 Virtual: 21A -0.082428 22A -0.066413 23A -0.058628 24A -0.054460 25A -0.024285 26A -0.020848 27A -0.014606 28A -0.012757 29A -0.007004 30A 0.002276 31A 0.017171 32A 0.036446 33A 0.045708 34A 0.051499 35A 0.054117 36A 0.061376 37A 0.070020 38A 0.074235 39A 0.078839 40A 0.085569 41A 0.093463 42A 0.106208 43A 0.115717 44A 0.130950 45A 0.139924 46A 0.143373 47A 0.153755 48A 0.156261 49A 0.166471 50A 0.169307 51A 0.176377 52A 0.182346 53A 0.189415 54A 0.197958 55A 0.202534 56A 0.207494 57A 0.214636 58A 0.231094 59A 0.234798 60A 0.236061 61A 0.243783 62A 0.254892 63A 0.261013 64A 0.261465 65A 0.272351 66A 0.280863 67A 0.283637 68A 0.299343 69A 0.308445 70A 0.308641 71A 0.316362 72A 0.323354 73A 0.327739 74A 0.332873 75A 0.346776 76A 0.360674 77A 0.370633 78A 0.371382 79A 0.377082 80A 0.386539 81A 0.396344 82A 0.413356 83A 0.414688 84A 0.420168 85A 0.431740 86A 0.441012 87A 0.448420 88A 0.453458 89A 0.459745 90A 0.465968 91A 0.474719 92A 0.487045 93A 0.487539 94A 0.522894 95A 0.530766 96A 0.534621 97A 0.560922 98A 0.567632 99A 0.572988 100A 0.576256 101A 0.600188 102A 0.626837 103A 0.628934 104A 0.648336 105A 0.669465 106A 0.671799 107A 0.694936 108A 0.700811 109A 0.714384 110A 0.719208 111A 0.733933 112A 0.740845 113A 0.755931 114A 0.764957 115A 0.777098 116A 0.781471 117A 0.793470 118A 0.808112 119A 0.812572 120A 0.822443 121A 0.829406 122A 0.848441 123A 0.861630 124A 0.875915 125A 0.892903 126A 0.904774 127A 0.921910 128A 0.943171 129A 0.958522 130A 0.991977 131A 1.015760 132A 1.026106 133A 1.038806 134A 1.050853 135A 1.054455 136A 1.064320 137A 1.096121 138A 1.110649 139A 1.177356 140A 1.199643 141A 1.210735 142A 1.224818 143A 1.297297 144A 1.331162 145A 1.357759 146A 1.394999 147A 1.406122 148A 1.433486 149A 1.451093 150A 1.472358 151A 1.514444 152A 1.566562 153A 1.613301 154A 1.640522 155A 1.661713 156A 1.685143 157A 1.724083 158A 1.733551 159A 1.790453 160A 1.799726 161A 1.839566 162A 1.865145 163A 1.884074 164A 1.893046 165A 1.906828 166A 1.916363 167A 1.936449 168A 1.953406 169A 1.971965 170A 2.000520 171A 2.017228 172A 2.040144 173A 2.042605 174A 2.052603 175A 2.075960 176A 2.085523 177A 2.126036 178A 2.135583 179A 2.159443 180A 2.168689 181A 2.198689 182A 2.226624 183A 2.237441 184A 2.245332 185A 2.274607 186A 2.277091 187A 2.296101 188A 2.328397 189A 2.351606 190A 2.359452 191A 2.367069 192A 2.378798 193A 2.402774 194A 2.451194 195A 2.465344 196A 2.477848 197A 2.507378 198A 2.567827 199A 2.586356 200A 2.607327 201A 2.630584 202A 2.659326 203A 2.679405 204A 2.693557 205A 2.745716 206A 2.762152 207A 2.801701 208A 2.837122 209A 2.871966 210A 2.889710 211A 2.920631 212A 2.923784 213A 2.941334 214A 2.993745 215A 3.032807 216A 3.055041 217A 3.086556 218A 3.136469 219A 3.168370 220A 3.201501 221A 3.238819 222A 3.251524 223A 3.287040 224A 3.293818 225A 3.330580 226A 3.381803 227A 3.429290 228A 3.449354 229A 3.470137 230A 3.485816 231A 3.498206 232A 3.511308 233A 3.550308 234A 3.561717 235A 3.610461 236A 3.623741 237A 3.649207 238A 3.680462 239A 3.707027 240A 3.764721 241A 3.842034 242A 3.890983 243A 3.936174 244A 4.031672 245A 4.062108 246A 4.194918 247A 4.244093 248A 4.272009 249A 4.327656 250A 4.399945 251A 4.402815 252A 4.427439 253A 4.431799 254A 4.458288 255A 4.504163 256A 4.616320 257A 4.725385 258A 4.735101 259A 4.774532 260A 4.973422 261A 5.006624 262A 5.043045 263A 5.095236 264A 5.135434 265A 5.157378 266A 5.206472 267A 5.232308 268A 5.258109 269A 5.294122 270A 5.324483 271A 5.332302 272A 5.368425 273A 5.476801 274A 5.513439 275A 5.528894 276A 5.539996 277A 5.543911 278A 5.581003 279A 5.650902 280A 5.682884 281A 5.741185 282A 5.797187 283A 5.854109 284A 5.942531 285A 5.955142 286A 6.047992 287A 6.284708 288A 6.299489 289A 6.519502 290A 6.583716 291A 10.071412 292A 10.081458 293A 10.103757 294A 10.123639 295A 10.154237 296A 10.163265 297A 10.230287 298A 10.293048 299A 10.386992 300A 10.727126 301A 12.608241 302A 12.616051 303A 12.711048 304A 12.763345 305A 12.842116 306A 17.302625 307A 23.537313 308A 24.325313 309A 33.425343 310A 33.584987 311A 33.893033 312A 84.161148 313A 84.268542 314A 84.576398 315A 88.580306 316A 289.230981 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65764166962674 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4944824794215492 Two-Electron Energy = 266.3938089254674537 Total Energy = -243.6576416696267415 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: 0.0120 Y: 0.5631 Z: -0.0140 Dipole Moment: [e a0] X: 0.0120 Y: 0.5631 Z: -0.0140 Total: 0.5634 Dipole Moment: [D] X: 0.0306 Y: 1.4312 Z: -0.0355 Total: 1.4320 *** tstop() called on glados at Wed Oct 24 11:29:16 2018 Module time: user time = 40.30 seconds = 0.67 minutes system time = 11.12 seconds = 0.19 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 470.86 seconds = 7.85 minutes system time = 160.24 seconds = 2.67 minutes total time = 654 seconds = 10.90 minutes *** tstart() called on glados *** at Wed Oct 24 11:29:16 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6576416696267415 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2375600016376923 [Eh] Opposite-Spin Energy = -0.7885879328590448 [Eh] Correlation Energy = -1.0261479344967370 [Eh] Total Energy = -244.6837896041234899 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0791866672125641 [Eh] SCS Opposite-Spin Energy = -0.9463055194308537 [Eh] SCS Correlation Energy = -1.0254921866434179 [Eh] SCS Total Energy = -244.6831338562701603 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:29:23 2018 Module time: user time = 6.38 seconds = 0.11 minutes system time = 0.52 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 477.25 seconds = 7.95 minutes system time = 160.76 seconds = 2.68 minutes total time = 661 seconds = 11.02 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68378960412349) ==> 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 glados *** at Wed Oct 24 11:29:23 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.200000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10308 B = 0.02136 C = 0.01962 [cm^-1] Rotational constants: A = 3090.23868 B = 640.38610 C = 588.16635 [MHz] Nuclear repulsion = 387.020061230323108 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.709 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 1.9007 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3212726386E-05. 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: 76.38201335104316 7.63820e+01 8.91226e-02 @DF-RHF iter 1: -333.64318153359164 -4.10025e+02 3.62306e-02 @DF-RHF iter 2: -160.26015401037719 1.73383e+02 5.41023e-02 DIIS @DF-RHF iter 3: -411.41340686102342 -2.51153e+02 5.70968e-02 DIIS @DF-RHF iter 4: -496.12475411606397 -8.47113e+01 3.64945e-02 DIIS @DF-RHF iter 5: -533.97655471990470 -3.78518e+01 1.33785e-02 DIIS @DF-RHF iter 6: -538.53299816908680 -4.55644e+00 6.45595e-03 DIIS @DF-RHF iter 7: -539.94660175312993 -1.41360e+00 3.00158e-03 SOSCF, nmicro = 15 @DF-RHF iter 8: -539.83216854076534 1.14433e-01 1.88842e-03 SOSCF, nmicro = 15 @DF-RHF iter 9: -538.21111476145279 1.62105e+00 4.64888e-03 SOSCF, nmicro = 15 Did not take a SOSCF step, using normal convergence methods @DF-RHF iter 10: -528.37772342668234 9.83339e+00 1.30722e-02 DIIS @DF-RHF iter 11: -539.79122196072967 -1.14135e+01 3.54739e-03 DIIS @DF-RHF iter 12: -540.30491930721917 -5.13697e-01 6.34718e-04 SOSCF, nmicro = 12 @DF-RHF iter 13: -540.32644452017621 -2.15252e-02 1.19538e-05 SOSCF, nmicro = 12 @DF-RHF iter 14: -540.32645955184910 -1.50317e-05 2.30404e-08 SOSCF, nmicro = 12 @DF-RHF iter 15: -540.32645955194039 -9.12905e-11 2.09788e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.635149 2A -15.634844 3A -15.623121 4A -11.437114 5A -11.278717 6A -7.599143 7A -5.449377 8A -5.446942 9A -5.446306 10A -2.145444 11A -2.143574 12A -2.142946 13A -2.140840 14A -2.140777 15A -1.387104 16A -1.257423 17A -1.235628 18A -0.993146 19A -0.892875 20A -0.827215 21A -0.813782 22A -0.788435 23A -0.712152 24A -0.709083 25A -0.647302 26A -0.634658 27A -0.599482 28A -0.573603 29A -0.477148 30A -0.464697 31A -0.277363 32A -0.264523 33A -0.186882 Virtual: 34A 0.040587 35A 0.058702 36A 0.061142 37A 0.082851 38A 0.090495 39A 0.096416 40A 0.100627 41A 0.109017 42A 0.116359 43A 0.137314 44A 0.157172 45A 0.164615 46A 0.169369 47A 0.184581 48A 0.191058 49A 0.194553 50A 0.207109 51A 0.215752 52A 0.227149 53A 0.244786 54A 0.253665 55A 0.256548 56A 0.262911 57A 0.272185 58A 0.278053 59A 0.282702 60A 0.286979 61A 0.293897 62A 0.295985 63A 0.305522 64A 0.315885 65A 0.320192 66A 0.323639 67A 0.329517 68A 0.339342 69A 0.342119 70A 0.353589 71A 0.361390 72A 0.375641 73A 0.382191 74A 0.390035 75A 0.394310 76A 0.401702 77A 0.413579 78A 0.418982 79A 0.431955 80A 0.435173 81A 0.437833 82A 0.444699 83A 0.450864 84A 0.458519 85A 0.471391 86A 0.485911 87A 0.487979 88A 0.497399 89A 0.504877 90A 0.509109 91A 0.520827 92A 0.527282 93A 0.539384 94A 0.543010 95A 0.554028 96A 0.555808 97A 0.567890 98A 0.569770 99A 0.573432 100A 0.583757 101A 0.593785 102A 0.597007 103A 0.613457 104A 0.618881 105A 0.628361 106A 0.650882 107A 0.652340 108A 0.677235 109A 0.685438 110A 0.692956 111A 0.710588 112A 0.727102 113A 0.739333 114A 0.758404 115A 0.759612 116A 0.781525 117A 0.789009 118A 0.810237 119A 0.811073 120A 0.818460 121A 0.845992 122A 0.849961 123A 0.864778 124A 0.878515 125A 0.891260 126A 0.913637 127A 0.931332 128A 0.941746 129A 0.949318 130A 0.955045 131A 0.971188 132A 0.979569 133A 0.997558 134A 1.005992 135A 1.032928 136A 1.037671 137A 1.072278 138A 1.086604 139A 1.093042 140A 1.109525 141A 1.129577 142A 1.141152 143A 1.160772 144A 1.166158 145A 1.176942 146A 1.188894 147A 1.207174 148A 1.237762 149A 1.276163 150A 1.298156 151A 1.304870 152A 1.326899 153A 1.330189 154A 1.348842 155A 1.370961 156A 1.402708 157A 1.423835 158A 1.449193 159A 1.486203 160A 1.502095 161A 1.527557 162A 1.563341 163A 1.575897 164A 1.596529 165A 1.648121 166A 1.663104 167A 1.692644 168A 1.717425 169A 1.739973 170A 1.773377 171A 1.810221 172A 1.819818 173A 1.852237 174A 1.887233 175A 1.897479 176A 1.953542 177A 1.959518 178A 1.969437 179A 1.981679 180A 1.993226 181A 2.012427 182A 2.036507 183A 2.055090 184A 2.067818 185A 2.069132 186A 2.102423 187A 2.121569 188A 2.145213 189A 2.161215 190A 2.181075 191A 2.188744 192A 2.217083 193A 2.226717 194A 2.288150 195A 2.309137 196A 2.353972 197A 2.370507 198A 2.405198 199A 2.435397 200A 2.450287 201A 2.465270 202A 2.498935 203A 2.547787 204A 2.571924 205A 2.583813 206A 2.596324 207A 2.639269 208A 2.710943 209A 2.738469 210A 2.750494 211A 2.805610 212A 2.822478 213A 2.822560 214A 2.863741 215A 2.883136 216A 2.929033 217A 2.965671 218A 2.988950 219A 3.017278 220A 3.050941 221A 3.061534 222A 3.074311 223A 3.084790 224A 3.147748 225A 3.193397 226A 3.212232 227A 3.276615 228A 3.313529 229A 3.346135 230A 3.379408 231A 3.388580 232A 3.418656 233A 3.420452 234A 3.462819 235A 3.474836 236A 3.508519 237A 3.534285 238A 3.541412 239A 3.594119 240A 3.619218 241A 3.643230 242A 3.649858 243A 3.666078 244A 3.676499 245A 3.686969 246A 3.700552 247A 3.741211 248A 3.772310 249A 3.804585 250A 3.828947 251A 3.845580 252A 3.851692 253A 3.889228 254A 3.934862 255A 3.958179 256A 4.007783 257A 4.048911 258A 4.089713 259A 4.123606 260A 4.190955 261A 4.231561 262A 4.349180 263A 4.397780 264A 4.426535 265A 4.499380 266A 4.549883 267A 4.555550 268A 4.587181 269A 4.601584 270A 4.618764 271A 4.765844 272A 4.868354 273A 4.890328 274A 4.930092 275A 5.126291 276A 5.158785 277A 5.199466 278A 5.245164 279A 5.266236 280A 5.288255 281A 5.325420 282A 5.364481 283A 5.384764 284A 5.411775 285A 5.446503 286A 5.475996 287A 5.494434 288A 5.520466 289A 5.647798 290A 5.664027 291A 5.677943 292A 5.690980 293A 5.696126 294A 5.731576 295A 5.805612 296A 5.836227 297A 5.898467 298A 5.948159 299A 6.006617 300A 6.097071 301A 6.108016 302A 6.201461 303A 6.439378 304A 6.450070 305A 6.672130 306A 6.737215 307A 23.697124 308A 24.482481 309A 33.577771 310A 33.739707 311A 34.053619 312A 35.523678 313A 35.614746 314A 35.883788 315A 44.041075 316A 118.930234 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.32645955194039 => Energetics <= Nuclear Repulsion Energy = 387.0200612303231082 One-Electron Energy = -1618.6794530742890856 Two-Electron Energy = 691.3329322920255890 Total Energy = -540.3264595519403883 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: 33.1044 Y: -29.4682 Z: -103.9349 Electronic Dipole Moment: [e a0] X: -34.2961 Y: 30.9104 Z: 107.6043 Dipole Moment: [e a0] X: -1.1918 Y: 1.4422 Z: 3.6693 Total: 4.1187 Dipole Moment: [D] X: -3.0292 Y: 3.6656 Z: 9.3265 Total: 10.4688 *** tstop() called on glados at Wed Oct 24 11:31:43 2018 Module time: user time = 93.94 seconds = 1.57 minutes system time = 44.07 seconds = 0.73 minutes total time = 140 seconds = 2.33 minutes Total time: user time = 571.19 seconds = 9.52 minutes system time = 204.83 seconds = 3.41 minutes total time = 801 seconds = 13.35 minutes *** tstart() called on glados *** at Wed Oct 24 11:31:43 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.3264595519403883 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4790411162566948 [Eh] Opposite-Spin Energy = -1.2062000727642310 [Eh] Correlation Energy = -1.6852411890209258 [Eh] Total Energy = -542.0117007409612597 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1596803720855649 [Eh] SCS Opposite-Spin Energy = -1.4474400873170772 [Eh] SCS Correlation Energy = -1.6071204594026420 [Eh] SCS Total Energy = -541.9335800113429968 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:31:52 2018 Module time: user time = 8.31 seconds = 0.14 minutes system time = 0.75 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 579.50 seconds = 9.66 minutes system time = 205.58 seconds = 3.43 minutes total time = 810 seconds = 13.50 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.01170074096126) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.031582682549 0.000000000000 0.000000000000 2 -542.011700740961 12.476107224476 12.476107224476 => 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 12.476107 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 glados *** at Wed Oct 24 11:31:53 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10233 B = 0.01994 C = 0.01841 [cm^-1] Rotational constants: A = 3067.67792 B = 597.72052 C = 551.76937 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.708 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.0650 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3495726988E-05. 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: 352.76941984463355 3.52769e+02 9.12778e-02 @DF-RHF iter 1: -57.90375749250577 -4.10673e+02 4.34641e-02 @DF-RHF iter 2: -256.65237742880197 -1.98749e+02 3.00786e-02 DIIS @DF-RHF iter 3: -294.63573601712159 -3.79834e+01 7.29890e-03 DIIS @DF-RHF iter 4: -296.71102162474943 -2.07529e+00 7.85952e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74349038227149 -3.24688e-02 2.41299e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74359143030699 -1.01048e-04 1.99258e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74359143996298 -9.65599e-09 2.84698e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464679 2A -5.312863 3A -5.312861 4A -5.312859 5A -2.006757 6A -2.006756 7A -2.006756 8A -2.006754 9A -2.006753 10A -0.607702 11A -0.126082 12A -0.126070 13A -0.126050 Virtual: 14A 0.158143 15A 0.163702 16A 0.171983 17A 0.174631 18A 0.196860 19A 0.213832 20A 0.223919 21A 0.249263 22A 0.250346 23A 0.286421 24A 0.300328 25A 0.302990 26A 0.314936 27A 0.320926 28A 0.331109 29A 0.338880 30A 0.351965 31A 0.355789 32A 0.360393 33A 0.380075 34A 0.390592 35A 0.398603 36A 0.400355 37A 0.406399 38A 0.408426 39A 0.417091 40A 0.424501 41A 0.432364 42A 0.437764 43A 0.451977 44A 0.458258 45A 0.459788 46A 0.469388 47A 0.479408 48A 0.499210 49A 0.505282 50A 0.510987 51A 0.520981 52A 0.528024 53A 0.534037 54A 0.548260 55A 0.549426 56A 0.562285 57A 0.568565 58A 0.585176 59A 0.592610 60A 0.606640 61A 0.609901 62A 0.616932 63A 0.622798 64A 0.631176 65A 0.635140 66A 0.645864 67A 0.652540 68A 0.658582 69A 0.676269 70A 0.689590 71A 0.698441 72A 0.712285 73A 0.726263 74A 0.736389 75A 0.745516 76A 0.753641 77A 0.758466 78A 0.764941 79A 0.780250 80A 0.785074 81A 0.796248 82A 0.805348 83A 0.828554 84A 0.834050 85A 0.844901 86A 0.851233 87A 0.856345 88A 0.867346 89A 0.885887 90A 0.889202 91A 0.896255 92A 0.914563 93A 0.935461 94A 0.943528 95A 0.949832 96A 0.955387 97A 0.964513 98A 0.978049 99A 0.992929 100A 1.006218 101A 1.019854 102A 1.036232 103A 1.045031 104A 1.058830 105A 1.079994 106A 1.088557 107A 1.106731 108A 1.120519 109A 1.142524 110A 1.152899 111A 1.163342 112A 1.212160 113A 1.250230 114A 1.268212 115A 1.321048 116A 1.360308 117A 1.384873 118A 1.403506 119A 1.435174 120A 1.443492 121A 1.460327 122A 1.467461 123A 1.479845 124A 1.495695 125A 1.519486 126A 1.528644 127A 1.543711 128A 1.546574 129A 1.597307 130A 1.613356 131A 1.616126 132A 1.643433 133A 1.658810 134A 1.667967 135A 1.684346 136A 1.709947 137A 1.730125 138A 1.750388 139A 1.753830 140A 1.795564 141A 1.822184 142A 1.835908 143A 1.848841 144A 1.876583 145A 1.893712 146A 1.899450 147A 1.907205 148A 1.931333 149A 1.959072 150A 1.973214 151A 1.994960 152A 2.040380 153A 2.051019 154A 2.064034 155A 2.104186 156A 2.120859 157A 2.125451 158A 2.166392 159A 2.198134 160A 2.201959 161A 2.217723 162A 2.223001 163A 2.242968 164A 2.280327 165A 2.299188 166A 2.310104 167A 2.337133 168A 2.378494 169A 2.407253 170A 2.470676 171A 2.500459 172A 2.531796 173A 2.554809 174A 2.569473 175A 2.612002 176A 2.638328 177A 2.659522 178A 2.683758 179A 2.759670 180A 2.785795 181A 2.815589 182A 2.844878 183A 2.851643 184A 2.910802 185A 2.975762 186A 3.009220 187A 3.043940 188A 3.103248 189A 3.138408 190A 3.156050 191A 3.188921 192A 3.215347 193A 3.280268 194A 3.314463 195A 3.359524 196A 3.368900 197A 3.410989 198A 3.450406 199A 3.505204 200A 3.562815 201A 3.618137 202A 3.703810 203A 3.747073 204A 3.763283 205A 3.787064 206A 3.811320 207A 3.820023 208A 3.854502 209A 3.881813 210A 3.894277 211A 3.921837 212A 3.948393 213A 3.951488 214A 3.992672 215A 4.022512 216A 4.037641 217A 4.056696 218A 4.068108 219A 4.126148 220A 4.250277 221A 4.321939 222A 4.364921 223A 4.413572 224A 4.438072 225A 4.470885 226A 4.534908 227A 4.549639 228A 4.588641 229A 4.657764 230A 4.731572 231A 4.797490 232A 4.813742 233A 4.847098 234A 4.892917 235A 4.904788 236A 4.934901 237A 4.992873 238A 5.042762 239A 5.086700 240A 5.100496 241A 5.118736 242A 5.231585 243A 5.280829 244A 5.310238 245A 5.381840 246A 5.426795 247A 5.518477 248A 5.543253 249A 5.552695 250A 5.593036 251A 5.618979 252A 5.693441 253A 5.712777 254A 5.839156 255A 5.888494 256A 5.970840 257A 6.008512 258A 6.085735 259A 6.226939 260A 6.258839 261A 6.313426 262A 6.342716 263A 6.441806 264A 6.500246 265A 6.522272 266A 6.596520 267A 6.685651 268A 6.749386 269A 6.771815 270A 6.793780 271A 6.907419 272A 6.938559 273A 7.031106 274A 7.215639 275A 7.231208 276A 7.233494 277A 7.294351 278A 7.327254 279A 7.377272 280A 7.409920 281A 7.488873 282A 7.499708 283A 7.570961 284A 7.623424 285A 7.656223 286A 7.710464 287A 7.789807 288A 7.808466 289A 7.890498 290A 7.993104 291A 8.067977 292A 8.204865 293A 8.250750 294A 8.281814 295A 8.327939 296A 8.518463 297A 8.574677 298A 9.020416 299A 9.381240 300A 9.582735 301A 9.732647 302A 10.691009 303A 11.690865 304A 14.603822 305A 14.734292 306A 15.013227 307A 35.637439 308A 35.718950 309A 35.981727 310A 44.141252 311A 66.455235 312A 67.413856 313A 94.185648 314A 94.360005 315A 94.712898 316A 119.052623 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74359143996298 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6412967032961205 Two-Electron Energy = 227.8977052633331368 Total Energy = -296.7435914399629837 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: 33.1044 Y: -29.4682 Z: -108.6593 Electronic Dipole Moment: [e a0] X: -34.4285 Y: 30.6473 Z: 113.0043 Dipole Moment: [e a0] X: -1.3241 Y: 1.1791 Z: 4.3450 Total: 4.6929 Dipole Moment: [D] X: -3.3657 Y: 2.9970 Z: 11.0440 Total: 11.9281 *** tstop() called on glados at Wed Oct 24 11:32:50 2018 Module time: user time = 41.71 seconds = 0.70 minutes system time = 14.24 seconds = 0.24 minutes total time = 57 seconds = 0.95 minutes Total time: user time = 621.63 seconds = 10.36 minutes system time = 219.83 seconds = 3.66 minutes total time = 868 seconds = 14.47 minutes *** tstart() called on glados *** at Wed Oct 24 11:32:50 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435914399629837 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2143211607537137 [Eh] Opposite-Spin Energy = -0.3886459135166091 [Eh] Correlation Energy = -0.6029670742703228 [Eh] Total Energy = -297.3465585142333225 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0714403869179046 [Eh] SCS Opposite-Spin Energy = -0.4663750962199309 [Eh] SCS Correlation Energy = -0.5378154831378354 [Eh] SCS Total Energy = -297.2814069231008034 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:32:57 2018 Module time: user time = 5.67 seconds = 0.09 minutes system time = 0.43 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 627.31 seconds = 10.46 minutes system time = 220.26 seconds = 3.67 minutes total time = 875 seconds = 14.58 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34655851423332) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 11:32:57 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10233 B = 0.01994 C = 0.01841 [cm^-1] Rotational constants: A = 3067.67792 B = 597.72052 C = 551.76937 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.708 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.0650 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3495726988E-05. 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: -241.19073866829328 -2.41191e+02 1.44457e-02 @DF-RHF iter 1: -243.44359474595871 -2.25286e+00 2.15928e-03 @DF-RHF iter 2: -243.61475035364998 -1.71156e-01 9.86446e-04 DIIS @DF-RHF iter 3: -243.65528019515938 -4.05298e-02 1.79131e-04 DIIS @DF-RHF iter 4: -243.65784076127036 -2.56057e-03 5.76060e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65809058339056 -2.49822e-04 1.71644e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65809058675865 -3.36809e-09 9.42127e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789358 2A -15.788550 3A -15.787148 4A -11.595452 5A -11.439979 6A -1.535142 7A -1.400351 8A -1.387267 9A -1.142911 10A -1.041980 11A -0.976884 12A -0.938379 13A -0.861635 14A -0.859086 15A -0.826153 16A -0.797446 17A -0.745594 18A -0.727219 19A -0.622321 20A -0.592738 Virtual: 21A -0.082279 22A -0.065997 23A -0.058293 24A -0.053717 25A -0.024681 26A -0.020976 27A -0.015203 28A -0.012829 29A -0.007247 30A 0.001829 31A 0.016117 32A 0.036431 33A 0.045881 34A 0.051446 35A 0.054336 36A 0.061517 37A 0.070084 38A 0.074640 39A 0.078957 40A 0.085773 41A 0.093508 42A 0.106297 43A 0.115691 44A 0.130046 45A 0.139542 46A 0.142300 47A 0.152780 48A 0.154864 49A 0.165241 50A 0.169079 51A 0.176062 52A 0.181953 53A 0.188624 54A 0.197468 55A 0.201474 56A 0.206483 57A 0.214058 58A 0.229988 59A 0.234123 60A 0.234856 61A 0.241401 62A 0.253253 63A 0.259565 64A 0.261842 65A 0.271359 66A 0.281035 67A 0.283151 68A 0.298973 69A 0.307411 70A 0.307911 71A 0.315010 72A 0.322966 73A 0.327298 74A 0.332595 75A 0.344660 76A 0.359607 77A 0.369441 78A 0.370404 79A 0.374580 80A 0.385645 81A 0.395216 82A 0.413002 83A 0.414622 84A 0.420003 85A 0.430473 86A 0.440767 87A 0.447332 88A 0.451449 89A 0.459320 90A 0.465526 91A 0.474536 92A 0.486462 93A 0.487611 94A 0.522839 95A 0.531597 96A 0.533718 97A 0.559182 98A 0.565604 99A 0.571958 100A 0.574270 101A 0.594430 102A 0.626558 103A 0.627769 104A 0.645195 105A 0.666582 106A 0.671323 107A 0.690983 108A 0.696965 109A 0.712240 110A 0.717004 111A 0.732433 112A 0.737413 113A 0.756231 114A 0.758456 115A 0.771975 116A 0.773901 117A 0.790824 118A 0.802623 119A 0.812255 120A 0.818079 121A 0.828058 122A 0.846846 123A 0.857937 124A 0.877389 125A 0.892304 126A 0.904583 127A 0.924763 128A 0.943697 129A 0.959434 130A 0.991453 131A 1.013657 132A 1.024048 133A 1.038052 134A 1.048619 135A 1.051272 136A 1.064885 137A 1.091611 138A 1.106272 139A 1.185910 140A 1.199803 141A 1.206233 142A 1.217094 143A 1.286786 144A 1.329810 145A 1.347353 146A 1.392836 147A 1.403519 148A 1.432247 149A 1.444305 150A 1.475401 151A 1.512946 152A 1.565131 153A 1.616564 154A 1.643311 155A 1.664153 156A 1.686026 157A 1.727346 158A 1.738793 159A 1.785487 160A 1.812678 161A 1.838603 162A 1.870267 163A 1.882109 164A 1.889469 165A 1.906700 166A 1.910300 167A 1.930175 168A 1.952951 169A 1.966042 170A 1.993755 171A 2.012104 172A 2.025079 173A 2.035303 174A 2.045284 175A 2.073644 176A 2.077070 177A 2.111004 178A 2.128212 179A 2.152479 180A 2.155454 181A 2.197710 182A 2.218239 183A 2.224958 184A 2.239685 185A 2.266762 186A 2.272156 187A 2.287588 188A 2.324439 189A 2.343988 190A 2.350293 191A 2.368261 192A 2.371408 193A 2.388459 194A 2.447902 195A 2.452653 196A 2.476033 197A 2.506087 198A 2.548793 199A 2.576052 200A 2.597693 201A 2.620233 202A 2.659641 203A 2.678071 204A 2.690050 205A 2.732828 206A 2.748267 207A 2.790750 208A 2.832227 209A 2.871357 210A 2.878179 211A 2.907989 212A 2.921836 213A 2.937092 214A 2.971822 215A 3.019386 216A 3.051542 217A 3.070969 218A 3.135969 219A 3.166662 220A 3.198693 221A 3.236073 222A 3.246261 223A 3.284795 224A 3.289932 225A 3.325967 226A 3.379163 227A 3.403331 228A 3.431889 229A 3.446936 230A 3.473218 231A 3.489637 232A 3.509198 233A 3.537377 234A 3.549748 235A 3.600323 236A 3.610326 237A 3.646823 238A 3.679523 239A 3.705504 240A 3.761125 241A 3.825786 242A 3.888164 243A 3.931860 244A 4.029609 245A 4.058189 246A 4.193611 247A 4.241824 248A 4.270443 249A 4.318098 250A 4.391297 251A 4.398886 252A 4.410558 253A 4.431891 254A 4.458808 255A 4.495561 256A 4.613411 257A 4.718886 258A 4.731616 259A 4.772420 260A 4.971825 261A 5.005887 262A 5.035545 263A 5.089575 264A 5.132190 265A 5.149778 266A 5.200126 267A 5.230713 268A 5.255150 269A 5.286554 270A 5.313889 271A 5.328232 272A 5.363901 273A 5.451495 274A 5.510636 275A 5.527573 276A 5.537994 277A 5.540111 278A 5.580261 279A 5.648222 280A 5.679090 281A 5.734329 282A 5.788312 283A 5.850486 284A 5.939375 285A 5.951063 286A 6.041204 287A 6.280772 288A 6.298861 289A 6.518727 290A 6.581871 291A 10.070368 292A 10.078561 293A 10.091997 294A 10.115915 295A 10.142573 296A 10.150833 297A 10.215885 298A 10.267372 299A 10.352346 300A 10.679973 301A 12.599558 302A 12.608534 303A 12.688010 304A 12.744703 305A 12.797934 306A 17.273525 307A 23.535412 308A 24.322061 309A 33.425630 310A 33.579310 311A 33.889049 312A 84.143033 313A 84.239180 314A 84.537858 315A 88.542390 316A 289.205333 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65809058675865 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4910581873834872 Two-Electron Energy = 266.3899357162974866 Total Energy = -243.6580905867586466 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: 0.0113 Y: 0.5635 Z: -0.0102 Dipole Moment: [e a0] X: 0.0113 Y: 0.5635 Z: -0.0102 Total: 0.5637 Dipole Moment: [D] X: 0.0288 Y: 1.4323 Z: -0.0259 Total: 1.4328 *** tstop() called on glados at Wed Oct 24 11:33:49 2018 Module time: user time = 40.10 seconds = 0.67 minutes system time = 11.13 seconds = 0.19 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 667.41 seconds = 11.12 minutes system time = 231.39 seconds = 3.86 minutes total time = 927 seconds = 15.45 minutes *** tstart() called on glados *** at Wed Oct 24 11:33:49 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6580905867586466 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2375284161512352 [Eh] Opposite-Spin Energy = -0.7884574303011630 [Eh] Correlation Energy = -1.0259858464523981 [Eh] Total Energy = -244.6840764332110325 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0791761387170784 [Eh] SCS Opposite-Spin Energy = -0.9461489163613955 [Eh] SCS Correlation Energy = -1.0253250550784738 [Eh] SCS Total Energy = -244.6834156418371151 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:33:56 2018 Module time: user time = 6.37 seconds = 0.11 minutes system time = 0.52 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 673.79 seconds = 11.23 minutes system time = 231.91 seconds = 3.87 minutes total time = 934 seconds = 15.57 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68407643321103) ==> 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 glados *** at Wed Oct 24 11:33:56 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.300000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10233 B = 0.01994 C = 0.01841 [cm^-1] Rotational constants: A = 3067.67792 B = 597.72052 C = 551.76937 [MHz] Nuclear repulsion = 381.271341790695089 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.708 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.0650 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3495726988E-05. 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: 76.38532857771936 7.63853e+01 8.84250e-02 @DF-RHF iter 1: -333.01877907172559 -4.09404e+02 3.58261e-02 @DF-RHF iter 2: -155.72467785095432 1.77294e+02 5.34260e-02 DIIS @DF-RHF iter 3: -411.10756407303637 -2.55383e+02 5.64565e-02 DIIS @DF-RHF iter 4: -479.39680583908830 -6.82892e+01 4.32246e-02 DIIS @DF-RHF iter 5: -533.23780982731216 -5.38410e+01 1.47771e-02 DIIS @DF-RHF iter 6: -537.98391875134007 -4.74611e+00 7.42039e-03 DIIS @DF-RHF iter 7: -539.94873553890886 -1.96482e+00 3.22073e-03 SOSCF, nmicro = 15 @DF-RHF iter 8: -540.05212504903545 -1.03390e-01 1.51503e-03 SOSCF, nmicro = 14 @DF-RHF iter 9: -540.35219962605947 -3.00075e-01 3.18937e-04 SOSCF, nmicro = 13 @DF-RHF iter 10: -540.37251146891913 -2.03118e-02 4.01107e-05 SOSCF, nmicro = 13 @DF-RHF iter 11: -540.37278673986657 -2.75271e-04 7.26422e-07 SOSCF, nmicro = 14 @DF-RHF iter 12: -540.37278684452463 -1.04658e-07 3.09607e-10 SOSCF, nmicro = 13 @DF-RHF iter 13: -540.37278684452406 5.68434e-13 1.90170e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.635962 2A -15.635763 3A -15.621276 4A -11.436841 5A -11.278010 6A -7.594983 7A -5.444406 8A -5.443103 9A -5.442540 10A -2.139815 11A -2.138745 12A -2.138205 13A -2.137207 14A -2.137147 15A -1.383685 16A -1.252052 17A -1.235917 18A -0.990143 19A -0.891076 20A -0.825260 21A -0.800765 22A -0.788114 23A -0.710542 24A -0.709476 25A -0.645067 26A -0.638751 27A -0.596914 28A -0.572113 29A -0.475572 30A -0.458647 31A -0.273274 32A -0.263311 33A -0.202912 Virtual: 34A 0.040079 35A 0.059730 36A 0.062015 37A 0.083626 38A 0.090620 39A 0.096420 40A 0.099888 41A 0.108575 42A 0.115609 43A 0.138433 44A 0.157096 45A 0.164193 46A 0.169204 47A 0.184833 48A 0.190653 49A 0.194587 50A 0.206745 51A 0.215488 52A 0.226894 53A 0.244994 54A 0.253106 55A 0.255520 56A 0.263219 57A 0.272193 58A 0.279715 59A 0.282422 60A 0.288957 61A 0.292061 62A 0.295870 63A 0.305204 64A 0.315112 65A 0.319653 66A 0.323414 67A 0.328739 68A 0.338236 69A 0.341718 70A 0.353465 71A 0.361114 72A 0.374210 73A 0.381630 74A 0.389961 75A 0.394168 76A 0.402337 77A 0.412566 78A 0.419519 79A 0.431705 80A 0.435628 81A 0.437861 82A 0.445009 83A 0.450655 84A 0.457963 85A 0.470265 86A 0.483121 87A 0.487863 88A 0.495591 89A 0.505867 90A 0.508342 91A 0.519211 92A 0.526579 93A 0.538861 94A 0.543120 95A 0.553711 96A 0.555174 97A 0.567109 98A 0.568807 99A 0.573076 100A 0.581188 101A 0.594365 102A 0.596512 103A 0.612254 104A 0.618470 105A 0.624825 106A 0.648274 107A 0.651800 108A 0.674749 109A 0.684881 110A 0.693683 111A 0.705580 112A 0.721801 113A 0.741668 114A 0.754486 115A 0.756654 116A 0.776424 117A 0.788949 118A 0.803597 119A 0.808416 120A 0.812808 121A 0.845846 122A 0.848814 123A 0.865063 124A 0.875176 125A 0.891413 126A 0.913412 127A 0.931806 128A 0.940429 129A 0.948265 130A 0.955947 131A 0.970731 132A 0.978410 133A 0.996403 134A 1.009664 135A 1.034911 136A 1.042657 137A 1.072713 138A 1.087658 139A 1.093819 140A 1.099409 141A 1.126323 142A 1.140102 143A 1.159518 144A 1.163869 145A 1.173766 146A 1.194950 147A 1.206476 148A 1.242007 149A 1.276994 150A 1.286398 151A 1.311327 152A 1.327967 153A 1.332729 154A 1.348371 155A 1.375419 156A 1.409875 157A 1.414945 158A 1.448206 159A 1.487018 160A 1.500274 161A 1.530012 162A 1.558432 163A 1.569091 164A 1.600491 165A 1.642566 166A 1.661916 167A 1.679776 168A 1.708135 169A 1.737817 170A 1.768503 171A 1.799307 172A 1.818954 173A 1.847362 174A 1.884773 175A 1.896767 176A 1.944106 177A 1.961075 178A 1.967426 179A 1.981255 180A 1.994595 181A 2.006333 182A 2.035351 183A 2.045696 184A 2.051207 185A 2.069718 186A 2.090979 187A 2.117249 188A 2.141473 189A 2.158420 190A 2.176806 191A 2.187263 192A 2.210446 193A 2.222521 194A 2.285641 195A 2.305242 196A 2.350249 197A 2.367255 198A 2.402550 199A 2.433247 200A 2.445658 201A 2.464709 202A 2.495980 203A 2.548874 204A 2.563635 205A 2.577169 206A 2.594559 207A 2.638904 208A 2.709813 209A 2.738093 210A 2.746549 211A 2.806781 212A 2.817705 213A 2.822064 214A 2.867460 215A 2.875235 216A 2.923275 217A 2.958376 218A 2.980329 219A 3.017744 220A 3.045278 221A 3.062854 222A 3.071945 223A 3.080408 224A 3.142564 225A 3.192111 226A 3.212561 227A 3.276231 228A 3.312203 229A 3.344700 230A 3.377231 231A 3.386838 232A 3.410199 233A 3.415775 234A 3.459236 235A 3.469326 236A 3.506027 237A 3.525611 238A 3.535932 239A 3.593621 240A 3.621238 241A 3.643883 242A 3.649484 243A 3.664386 244A 3.676509 245A 3.682932 246A 3.701779 247A 3.731880 248A 3.772645 249A 3.791311 250A 3.827380 251A 3.835243 252A 3.845924 253A 3.874723 254A 3.917035 255A 3.937140 256A 3.979618 257A 4.037504 258A 4.079374 259A 4.095036 260A 4.188277 261A 4.225826 262A 4.350749 263A 4.398322 264A 4.426500 265A 4.497777 266A 4.550936 267A 4.553716 268A 4.582235 269A 4.589524 270A 4.617463 271A 4.767085 272A 4.869621 273A 4.882085 274A 4.928444 275A 5.124942 276A 5.157325 277A 5.187667 278A 5.242217 279A 5.261360 280A 5.286742 281A 5.311239 282A 5.359094 283A 5.383245 284A 5.409276 285A 5.441626 286A 5.469251 287A 5.487775 288A 5.517586 289A 5.617374 290A 5.664843 291A 5.677565 292A 5.689047 293A 5.694076 294A 5.730663 295A 5.806951 296A 5.834117 297A 5.892985 298A 5.941528 299A 6.004955 300A 6.095889 301A 6.106653 302A 6.198159 303A 6.437405 304A 6.450010 305A 6.672177 306A 6.737167 307A 23.696163 308A 24.479832 309A 33.577419 310A 33.734334 311A 34.051327 312A 35.508942 313A 35.590512 314A 35.851757 315A 44.011988 316A 118.925288 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.37278684452406 => Energetics <= Nuclear Repulsion Energy = 381.2713417906950895 One-Electron Energy = -1607.4130734059099268 Two-Electron Energy = 685.7689447706908368 Total Energy = -540.3727868445240574 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: 33.1044 Y: -29.4682 Z: -108.6593 Electronic Dipole Moment: [e a0] X: -34.2704 Y: 30.9330 Z: 112.4388 Dipole Moment: [e a0] X: -1.1660 Y: 1.4648 Z: 3.7795 Total: 4.2178 Dipole Moment: [D] X: -2.9638 Y: 3.7231 Z: 9.6066 Total: 10.7206 *** tstop() called on glados at Wed Oct 24 11:36:15 2018 Module time: user time = 93.92 seconds = 1.57 minutes system time = 43.44 seconds = 0.72 minutes total time = 139 seconds = 2.32 minutes Total time: user time = 767.72 seconds = 12.80 minutes system time = 275.35 seconds = 4.59 minutes total time = 1073 seconds = 17.88 minutes *** tstart() called on glados *** at Wed Oct 24 11:36:15 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.3727868445240574 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4752159352393429 [Eh] Opposite-Spin Energy = -1.2014530300831916 [Eh] Correlation Energy = -1.6766689653225346 [Eh] Total Energy = -542.0494558098465632 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1584053117464476 [Eh] SCS Opposite-Spin Energy = -1.4417436360998299 [Eh] SCS Correlation Energy = -1.6001489478462776 [Eh] SCS Total Energy = -541.9729357923703219 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:36:24 2018 Module time: user time = 8.28 seconds = 0.14 minutes system time = 0.74 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 776.00 seconds = 12.93 minutes system time = 276.09 seconds = 4.60 minutes total time = 1082 seconds = 18.03 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.04945580984656) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.030634947444 0.000000000000 0.000000000000 2 -542.049455809847 -11.810269955578 -11.810269955578 => 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 -11.810270 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 glados *** at Wed Oct 24 11:36:25 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10167 B = 0.01864 C = 0.01729 [cm^-1] Rotational constants: A = 3047.92571 B = 558.76100 C = 518.23440 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.707 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.2232 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3759655149E-05. 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: 352.76935041135744 3.52769e+02 9.05191e-02 @DF-RHF iter 1: -57.22288570160661 -4.09992e+02 4.33887e-02 @DF-RHF iter 2: -256.67204730512640 -1.99449e+02 2.99992e-02 DIIS @DF-RHF iter 3: -294.64057664125386 -3.79685e+01 7.28702e-03 DIIS @DF-RHF iter 4: -296.71058922184824 -2.07001e+00 7.84542e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74348071386248 -3.28915e-02 2.48956e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74358855951414 -1.07846e-04 2.12411e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74358857045547 -1.09413e-08 3.19591e-11 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.74358857045524 2.27374e-13 2.16306e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464670 2A -5.312853 3A -5.312851 4A -5.312850 5A -2.006748 6A -2.006747 7A -2.006747 8A -2.006745 9A -2.006744 10A -0.607697 11A -0.126080 12A -0.126067 13A -0.126046 Virtual: 14A 0.157872 15A 0.163912 16A 0.172548 17A 0.175333 18A 0.195432 19A 0.212537 20A 0.222479 21A 0.248210 22A 0.248875 23A 0.284737 24A 0.298375 25A 0.301637 26A 0.313450 27A 0.319451 28A 0.329417 29A 0.337891 30A 0.350556 31A 0.354135 32A 0.362010 33A 0.378326 34A 0.389341 35A 0.397300 36A 0.399043 37A 0.407763 38A 0.409459 39A 0.415480 40A 0.422178 41A 0.430036 42A 0.436006 43A 0.450441 44A 0.456047 45A 0.457586 46A 0.467316 47A 0.476302 48A 0.497491 49A 0.502859 50A 0.508807 51A 0.519253 52A 0.524999 53A 0.531617 54A 0.547186 55A 0.548582 56A 0.561025 57A 0.567944 58A 0.583283 59A 0.591558 60A 0.604170 61A 0.608101 62A 0.615347 63A 0.621108 64A 0.627907 65A 0.633665 66A 0.644078 67A 0.650848 68A 0.656684 69A 0.673626 70A 0.687741 71A 0.696559 72A 0.707531 73A 0.723398 74A 0.734021 75A 0.743042 76A 0.749809 77A 0.756089 78A 0.761726 79A 0.779825 80A 0.781535 81A 0.790766 82A 0.800194 83A 0.824343 84A 0.833384 85A 0.841223 86A 0.848914 87A 0.853390 88A 0.863645 89A 0.882608 90A 0.886456 91A 0.892162 92A 0.911033 93A 0.930591 94A 0.939810 95A 0.946668 96A 0.951774 97A 0.961076 98A 0.973145 99A 0.989794 100A 1.001090 101A 1.020099 102A 1.035408 103A 1.041957 104A 1.056661 105A 1.079256 106A 1.083113 107A 1.098086 108A 1.109840 109A 1.137207 110A 1.151777 111A 1.159745 112A 1.206282 113A 1.248513 114A 1.261053 115A 1.311896 116A 1.352666 117A 1.383108 118A 1.405639 119A 1.430084 120A 1.440812 121A 1.455399 122A 1.468477 123A 1.480678 124A 1.496793 125A 1.509925 126A 1.518489 127A 1.533997 128A 1.542998 129A 1.590775 130A 1.609752 131A 1.619037 132A 1.642643 133A 1.658659 134A 1.665635 135A 1.682742 136A 1.708810 137A 1.724336 138A 1.741596 139A 1.749248 140A 1.791041 141A 1.815361 142A 1.832573 143A 1.841576 144A 1.870668 145A 1.888166 146A 1.893537 147A 1.895907 148A 1.927752 149A 1.953269 150A 1.967795 151A 1.987872 152A 2.027641 153A 2.046998 154A 2.057498 155A 2.102055 156A 2.112525 157A 2.116645 158A 2.159356 159A 2.189925 160A 2.197597 161A 2.211913 162A 2.217926 163A 2.232107 164A 2.280305 165A 2.286924 166A 2.299496 167A 2.329347 168A 2.365814 169A 2.402160 170A 2.458745 171A 2.495951 172A 2.528927 173A 2.544922 174A 2.557135 175A 2.592864 176A 2.633720 177A 2.639732 178A 2.678701 179A 2.755067 180A 2.777514 181A 2.810094 182A 2.838714 183A 2.849139 184A 2.906456 185A 2.973096 186A 3.002821 187A 3.041625 188A 3.097331 189A 3.120646 190A 3.149903 191A 3.178950 192A 3.209977 193A 3.277707 194A 3.310752 195A 3.357758 196A 3.361993 197A 3.402785 198A 3.447481 199A 3.501628 200A 3.560637 201A 3.615267 202A 3.695373 203A 3.741181 204A 3.760113 205A 3.783167 206A 3.799751 207A 3.815229 208A 3.846460 209A 3.876984 210A 3.884728 211A 3.910006 212A 3.939141 213A 3.951170 214A 3.984224 215A 4.004360 216A 4.031254 217A 4.039587 218A 4.062146 219A 4.121387 220A 4.241020 221A 4.303693 222A 4.345499 223A 4.395702 224A 4.432317 225A 4.464677 226A 4.525173 227A 4.547353 228A 4.585356 229A 4.653610 230A 4.728560 231A 4.791927 232A 4.803197 233A 4.843596 234A 4.867932 235A 4.899573 236A 4.929779 237A 4.989011 238A 5.039952 239A 5.060830 240A 5.094649 241A 5.113866 242A 5.227732 243A 5.277770 244A 5.302070 245A 5.360310 246A 5.397236 247A 5.515146 248A 5.539892 249A 5.548613 250A 5.586359 251A 5.613463 252A 5.679638 253A 5.693310 254A 5.832160 255A 5.881616 256A 5.964570 257A 6.001617 258A 6.081062 259A 6.222297 260A 6.253886 261A 6.308313 262A 6.336263 263A 6.432750 264A 6.488949 265A 6.516792 266A 6.591841 267A 6.681276 268A 6.745360 269A 6.766435 270A 6.788761 271A 6.901150 272A 6.932330 273A 7.026846 274A 7.211722 275A 7.224914 276A 7.227394 277A 7.288066 278A 7.321747 279A 7.367855 280A 7.397546 281A 7.484916 282A 7.494396 283A 7.566856 284A 7.613156 285A 7.642810 286A 7.706084 287A 7.764376 288A 7.794800 289A 7.885800 290A 7.987464 291A 8.051136 292A 8.199840 293A 8.247243 294A 8.274970 295A 8.322096 296A 8.512025 297A 8.568993 298A 9.006811 299A 9.375547 300A 9.576803 301A 9.720002 302A 10.685063 303A 11.685423 304A 14.601225 305A 14.727985 306A 15.008384 307A 35.621044 308A 35.694348 309A 35.943129 310A 44.106358 311A 66.448967 312A 67.407218 313A 94.183421 314A 94.352405 315A 94.706748 316A 119.043736 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358857045524 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6414893334117551 Two-Electron Energy = 227.8979007629565103 Total Energy = -296.7435885704552447 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: 33.1044 Y: -29.4682 Z: -113.3836 Electronic Dipole Moment: [e a0] X: -34.4286 Y: 30.6473 Z: 117.9178 Dipole Moment: [e a0] X: -1.3242 Y: 1.1791 Z: 4.5342 Total: 4.8685 Dipole Moment: [D] X: -3.3658 Y: 2.9970 Z: 11.5248 Total: 12.3746 *** tstop() called on glados at Wed Oct 24 11:37:29 2018 Module time: user time = 45.12 seconds = 0.75 minutes system time = 17.77 seconds = 0.30 minutes total time = 64 seconds = 1.07 minutes Total time: user time = 821.54 seconds = 13.69 minutes system time = 293.86 seconds = 4.90 minutes total time = 1147 seconds = 19.12 minutes *** tstart() called on glados *** at Wed Oct 24 11:37:29 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435885704552447 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2140859159086112 [Eh] Opposite-Spin Energy = -0.3878235484898730 [Eh] Correlation Energy = -0.6019094643984843 [Eh] Total Energy = -297.3454980348537333 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0713619719695371 [Eh] SCS Opposite-Spin Energy = -0.4653882581878476 [Eh] SCS Correlation Energy = -0.5367502301573847 [Eh] SCS Total Energy = -297.2803388006126397 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:37:36 2018 Module time: user time = 5.69 seconds = 0.09 minutes system time = 0.43 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 827.23 seconds = 13.79 minutes system time = 294.29 seconds = 4.90 minutes total time = 1154 seconds = 19.23 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34549803485373) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 11:37:36 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10167 B = 0.01864 C = 0.01729 [cm^-1] Rotational constants: A = 3047.92571 B = 558.76100 C = 518.23440 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.707 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.2232 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3759655149E-05. 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: -241.19391685943725 -2.41194e+02 1.42949e-02 @DF-RHF iter 1: -243.44393643197731 -2.25002e+00 2.15893e-03 @DF-RHF iter 2: -243.61503651737962 -1.71100e-01 9.86487e-04 DIIS @DF-RHF iter 3: -243.65557090547313 -4.05344e-02 1.79156e-04 DIIS @DF-RHF iter 4: -243.65813117305055 -2.56027e-03 5.76624e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65838118656779 -2.50014e-04 1.71535e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65838118993355 -3.36576e-09 9.42082e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789405 2A -15.788834 3A -15.787191 4A -11.595559 5A -11.440035 6A -1.535229 7A -1.400457 8A -1.387317 9A -1.142986 10A -1.042051 11A -0.976966 12A -0.938437 13A -0.861721 14A -0.859134 15A -0.826231 16A -0.797553 17A -0.745636 18A -0.727272 19A -0.622358 20A -0.592842 Virtual: 21A -0.082144 22A -0.065583 23A -0.057976 24A -0.052973 25A -0.025065 26A -0.021105 27A -0.015774 28A -0.012911 29A -0.007446 30A 0.001424 31A 0.015049 32A 0.036435 33A 0.046021 34A 0.051317 35A 0.054492 36A 0.061566 37A 0.070229 38A 0.074978 39A 0.079158 40A 0.086015 41A 0.093646 42A 0.106393 43A 0.115616 44A 0.129202 45A 0.139107 46A 0.141255 47A 0.151276 48A 0.154025 49A 0.164033 50A 0.168847 51A 0.175726 52A 0.181193 53A 0.187886 54A 0.196971 55A 0.200261 56A 0.205586 57A 0.213472 58A 0.228758 59A 0.232997 60A 0.234088 61A 0.239052 62A 0.250945 63A 0.258943 64A 0.262661 65A 0.270350 66A 0.281224 67A 0.282840 68A 0.298563 69A 0.306231 70A 0.307141 71A 0.313854 72A 0.322671 73A 0.326894 74A 0.332309 75A 0.343019 76A 0.358268 77A 0.367347 78A 0.369167 79A 0.372910 80A 0.384647 81A 0.394476 82A 0.412724 83A 0.414535 84A 0.419849 85A 0.429175 86A 0.440282 87A 0.446133 88A 0.449680 89A 0.459068 90A 0.465164 91A 0.474481 92A 0.485263 93A 0.487869 94A 0.522509 95A 0.531716 96A 0.532478 97A 0.555622 98A 0.563773 99A 0.571019 100A 0.572251 101A 0.589560 102A 0.624722 103A 0.628453 104A 0.641779 105A 0.664331 106A 0.670812 107A 0.686823 108A 0.692751 109A 0.709487 110A 0.715767 111A 0.730335 112A 0.734329 113A 0.749408 114A 0.756198 115A 0.763983 116A 0.770745 117A 0.788125 118A 0.800101 119A 0.811954 120A 0.813920 121A 0.827086 122A 0.845510 123A 0.855030 124A 0.877843 125A 0.891756 126A 0.904486 127A 0.927767 128A 0.944040 129A 0.960533 130A 0.990744 131A 1.009954 132A 1.020233 133A 1.036786 134A 1.045978 135A 1.049456 136A 1.065521 137A 1.086648 138A 1.102853 139A 1.188171 140A 1.199198 141A 1.203256 142A 1.214026 143A 1.276573 144A 1.326948 145A 1.337928 146A 1.391886 147A 1.402168 148A 1.430792 149A 1.438598 150A 1.477551 151A 1.511432 152A 1.563655 153A 1.619056 154A 1.643282 155A 1.664176 156A 1.688603 157A 1.728490 158A 1.741435 159A 1.786469 160A 1.828051 161A 1.839374 162A 1.873895 163A 1.881620 164A 1.885439 165A 1.904909 166A 1.907435 167A 1.926755 168A 1.949653 169A 1.960591 170A 1.982375 171A 2.007961 172A 2.011747 173A 2.030320 174A 2.036705 175A 2.063662 176A 2.075224 177A 2.100659 178A 2.120289 179A 2.139270 180A 2.149540 181A 2.196052 182A 2.204795 183A 2.217613 184A 2.235506 185A 2.258271 186A 2.265083 187A 2.281216 188A 2.321462 189A 2.336608 190A 2.344414 191A 2.360938 192A 2.367335 193A 2.384615 194A 2.436557 195A 2.451194 196A 2.479482 197A 2.507980 198A 2.521715 199A 2.571844 200A 2.593219 201A 2.612567 202A 2.659723 203A 2.676935 204A 2.684564 205A 2.728099 206A 2.734492 207A 2.784253 208A 2.827116 209A 2.858829 210A 2.872308 211A 2.899989 212A 2.920508 213A 2.935013 214A 2.950626 215A 3.008133 216A 3.045771 217A 3.064988 218A 3.136028 219A 3.165370 220A 3.195990 221A 3.234228 222A 3.242056 223A 3.280216 224A 3.286001 225A 3.321848 226A 3.366392 227A 3.377964 228A 3.414102 229A 3.435655 230A 3.460597 231A 3.488454 232A 3.508438 233A 3.524578 234A 3.545728 235A 3.593916 236A 3.598314 237A 3.644164 238A 3.678918 239A 3.703589 240A 3.759354 241A 3.812469 242A 3.885755 243A 3.929636 244A 4.027424 245A 4.055960 246A 4.190947 247A 4.237923 248A 4.267359 249A 4.310757 250A 4.377201 251A 4.393629 252A 4.405795 253A 4.431763 254A 4.457875 255A 4.483091 256A 4.611285 257A 4.714146 258A 4.728285 259A 4.770520 260A 4.970155 261A 5.004937 262A 5.027385 263A 5.085611 264A 5.129616 265A 5.143157 266A 5.195642 267A 5.229545 268A 5.252707 269A 5.281842 270A 5.307460 271A 5.324262 272A 5.360249 273A 5.430462 274A 5.508179 275A 5.526154 276A 5.536127 277A 5.537739 278A 5.579611 279A 5.644582 280A 5.675534 281A 5.728060 282A 5.782234 283A 5.847484 284A 5.936766 285A 5.947034 286A 6.036791 287A 6.277631 288A 6.298337 289A 6.518114 290A 6.580491 291A 10.069808 292A 10.076177 293A 10.083177 294A 10.109754 295A 10.131940 296A 10.140233 297A 10.204220 298A 10.243788 299A 10.320666 300A 10.625391 301A 12.592855 302A 12.602207 303A 12.672022 304A 12.729816 305A 12.774255 306A 17.242091 307A 23.533859 308A 24.320166 309A 33.426436 310A 33.575240 311A 33.887538 312A 84.126688 313A 84.213188 314A 84.496714 315A 88.501247 316A 289.177486 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65838118993355 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4884009669915486 Two-Electron Energy = 266.3869878927306445 Total Energy = -243.6583811899335501 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: 0.0108 Y: 0.5638 Z: -0.0073 Dipole Moment: [e a0] X: 0.0108 Y: 0.5638 Z: -0.0073 Total: 0.5640 Dipole Moment: [D] X: 0.0274 Y: 1.4330 Z: -0.0186 Total: 1.4334 *** tstop() called on glados at Wed Oct 24 11:38:29 2018 Module time: user time = 40.05 seconds = 0.67 minutes system time = 11.14 seconds = 0.19 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 867.29 seconds = 14.45 minutes system time = 305.43 seconds = 5.09 minutes total time = 1207 seconds = 20.12 minutes *** tstart() called on glados *** at Wed Oct 24 11:38:29 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6583811899335501 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2375035668535428 [Eh] Opposite-Spin Energy = -0.7883555081844813 [Eh] Correlation Energy = -1.0258590750380241 [Eh] Total Energy = -244.6842402649715780 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0791678556178476 [Eh] SCS Opposite-Spin Energy = -0.9460266098213775 [Eh] SCS Correlation Energy = -1.0251944654392251 [Eh] SCS Total Energy = -244.6835756553727776 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:38:36 2018 Module time: user time = 6.37 seconds = 0.11 minutes system time = 0.53 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 873.66 seconds = 14.56 minutes system time = 305.96 seconds = 5.10 minutes total time = 1214 seconds = 20.23 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68424026497158) ==> 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 glados *** at Wed Oct 24 11:38:36 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.400000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10167 B = 0.01864 C = 0.01729 [cm^-1] Rotational constants: A = 3047.92571 B = 558.76100 C = 518.23440 [MHz] Nuclear repulsion = 375.818483919069479 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.707 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.2232 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3759655149E-05. 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: 76.38797499416262 7.63880e+01 8.77242e-02 @DF-RHF iter 1: -332.53183730559488 -4.08920e+02 3.55869e-02 @DF-RHF iter 2: -151.41942759970385 1.81112e+02 5.28870e-02 DIIS @DF-RHF iter 3: -411.96495722312500 -2.60546e+02 5.61994e-02 DIIS @DF-RHF iter 4: -493.90806293284118 -8.19431e+01 3.64635e-02 DIIS @DF-RHF iter 5: -534.78669162191045 -4.08786e+01 1.25150e-02 DIIS @DF-RHF iter 6: -538.54661701118118 -3.75993e+00 6.41398e-03 DIIS @DF-RHF iter 7: -540.05267617373067 -1.50606e+00 2.79887e-03 SOSCF, nmicro = 15 @DF-RHF iter 8: -539.83742984842365 2.15246e-01 1.96393e-03 SOSCF, nmicro = 15 @DF-RHF iter 9: -539.98995110937699 -1.52521e-01 5.71251e-04 SOSCF, nmicro = 15 @DF-RHF iter 10: -539.54108427477979 4.48867e-01 2.92909e-03 SOSCF, nmicro = 15 @DF-RHF iter 11: -539.94182738876759 -4.00743e-01 7.43941e-04 SOSCF, nmicro = 15 @DF-RHF iter 12: -539.91091775166046 3.09096e-02 9.03991e-04 SOSCF, nmicro = 15 @DF-RHF iter 13: -537.93793387322069 1.97298e+00 5.32685e-03 SOSCF, nmicro = 15 @DF-RHF iter 14: -535.27264926783573 2.66528e+00 7.19420e-03 SOSCF, nmicro = 15 @DF-RHF iter 15: -536.19136611721046 -9.18717e-01 4.51607e-03 SOSCF, nmicro = 15 @DF-RHF iter 16: -530.89288986249687 5.29848e+00 1.01240e-02 SOSCF, nmicro = 15 @DF-RHF iter 17: -529.06552410258803 1.82737e+00 1.05029e-02 DIIS @DF-RHF iter 18: -540.01995649284754 -1.09544e+01 2.74880e-03 DIIS @DF-RHF iter 19: -540.38569540454876 -3.65739e-01 6.67463e-04 SOSCF, nmicro = 12 @DF-RHF iter 20: -540.40931992696892 -2.36245e-02 1.52412e-05 SOSCF, nmicro = 12 @DF-RHF iter 21: -540.40935304227457 -3.31153e-05 5.76638e-08 SOSCF, nmicro = 12 @DF-RHF iter 22: -540.40935304268817 -4.13593e-10 3.36210e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.637069 2A -15.637035 3A -15.621092 4A -11.437456 5A -11.278303 6A -7.592668 7A -5.441526 8A -5.441005 9A -5.440505 10A -2.136521 11A -2.135954 12A -2.135473 13A -2.135225 14A -2.135136 15A -1.382097 16A -1.248823 17A -1.236660 18A -0.988639 19A -0.890492 20A -0.824694 21A -0.789418 22A -0.788437 23A -0.710746 24A -0.709540 25A -0.646815 26A -0.640521 27A -0.595375 28A -0.571644 29A -0.475468 30A -0.453332 31A -0.270100 32A -0.262521 33A -0.216236 Virtual: 34A 0.039520 35A 0.060484 36A 0.062686 37A 0.084372 38A 0.090628 39A 0.096325 40A 0.099143 41A 0.108009 42A 0.114698 43A 0.138720 44A 0.156790 45A 0.163582 46A 0.168875 47A 0.184742 48A 0.190025 49A 0.194326 50A 0.206111 51A 0.215005 52A 0.226316 53A 0.244770 54A 0.252637 55A 0.254157 56A 0.263282 57A 0.271740 58A 0.279897 59A 0.283494 60A 0.289590 61A 0.290730 62A 0.296018 63A 0.304626 64A 0.314120 65A 0.319094 66A 0.322913 67A 0.327712 68A 0.336959 69A 0.341215 70A 0.353041 71A 0.360287 72A 0.372376 73A 0.380594 74A 0.389567 75A 0.393682 76A 0.402750 77A 0.411196 78A 0.419576 79A 0.431013 80A 0.435801 81A 0.437692 82A 0.445008 83A 0.450054 84A 0.457231 85A 0.468779 86A 0.479373 87A 0.487457 88A 0.493932 89A 0.505972 90A 0.508093 91A 0.517269 92A 0.525495 93A 0.537640 94A 0.542950 95A 0.552490 96A 0.554585 97A 0.565832 98A 0.567812 99A 0.572261 100A 0.578390 101A 0.594218 102A 0.595807 103A 0.610735 104A 0.617644 105A 0.620970 106A 0.645079 107A 0.651664 108A 0.671917 109A 0.684028 110A 0.693456 111A 0.700511 112A 0.716730 113A 0.740359 114A 0.751509 115A 0.754314 116A 0.771792 117A 0.787636 118A 0.796821 119A 0.804007 120A 0.808400 121A 0.843636 122A 0.848079 123A 0.865241 124A 0.871491 125A 0.891033 126A 0.913027 127A 0.931569 128A 0.938843 129A 0.946867 130A 0.956641 131A 0.969774 132A 0.976783 133A 0.994342 134A 1.011752 135A 1.036094 136A 1.046162 137A 1.070772 138A 1.082726 139A 1.087527 140A 1.094867 141A 1.126500 142A 1.138100 143A 1.155466 144A 1.164440 145A 1.170710 146A 1.199838 147A 1.205883 148A 1.245301 149A 1.267247 150A 1.284497 151A 1.315433 152A 1.327205 153A 1.337716 154A 1.349294 155A 1.378519 156A 1.406358 157A 1.415816 158A 1.444518 159A 1.479620 160A 1.501098 161A 1.532836 162A 1.552520 163A 1.563295 164A 1.601564 165A 1.634534 166A 1.657822 167A 1.669712 168A 1.697539 169A 1.737958 170A 1.763074 171A 1.789185 172A 1.817545 173A 1.845527 174A 1.878510 175A 1.898989 176A 1.925601 177A 1.956080 178A 1.969772 179A 1.975472 180A 1.995057 181A 2.001743 182A 2.028834 183A 2.036979 184A 2.042769 185A 2.069058 186A 2.082986 187A 2.112011 188A 2.137272 189A 2.156137 190A 2.170894 191A 2.185506 192A 2.206805 193A 2.217039 194A 2.283154 195A 2.301825 196A 2.347133 197A 2.364757 198A 2.399653 199A 2.428876 200A 2.440714 201A 2.462811 202A 2.493692 203A 2.548911 204A 2.554064 205A 2.572332 206A 2.594474 207A 2.637565 208A 2.707830 209A 2.736873 210A 2.744461 211A 2.806960 212A 2.812886 213A 2.821478 214A 2.867153 215A 2.871110 216A 2.916361 217A 2.954179 218A 2.977663 219A 3.016883 220A 3.040722 221A 3.063329 222A 3.068686 223A 3.079657 224A 3.139248 225A 3.187987 226A 3.211309 227A 3.275423 228A 3.309254 229A 3.341288 230A 3.373139 231A 3.386223 232A 3.406279 233A 3.414788 234A 3.457853 235A 3.464801 236A 3.499584 237A 3.519907 238A 3.534781 239A 3.593342 240A 3.622427 241A 3.640454 242A 3.651141 243A 3.660898 244A 3.675951 245A 3.680089 246A 3.702886 247A 3.722540 248A 3.769738 249A 3.779158 250A 3.810725 251A 3.830117 252A 3.842406 253A 3.856725 254A 3.902378 255A 3.923861 256A 3.945729 257A 4.018552 258A 4.064272 259A 4.089802 260A 4.185043 261A 4.220801 262A 4.349933 263A 4.397015 264A 4.424804 265A 4.496488 266A 4.549553 267A 4.550244 268A 4.572028 269A 4.587211 270A 4.615856 271A 4.766898 272A 4.869420 273A 4.872852 274A 4.925061 275A 5.121901 276A 5.154627 277A 5.173254 278A 5.236688 279A 5.251776 280A 5.284534 281A 5.298916 282A 5.354406 283A 5.381454 284A 5.406085 285A 5.438096 286A 5.465079 287A 5.481016 288A 5.515904 289A 5.591717 290A 5.664293 291A 5.676217 292A 5.687076 293A 5.692167 294A 5.729370 295A 5.805510 296A 5.830821 297A 5.886038 298A 5.936258 299A 6.002571 300A 6.093846 301A 6.104256 302A 6.195174 303A 6.435077 304A 6.449252 305A 6.671508 306A 6.736399 307A 23.694525 308A 24.477595 309A 33.577201 310A 33.729709 311A 34.050011 312A 35.494299 313A 35.567688 314A 35.815465 315A 43.978986 316A 118.918093 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.40935304268817 => Energetics <= Nuclear Repulsion Energy = 375.8184839190694788 One-Electron Energy = -1596.6426213062400166 Two-Electron Energy = 680.4147843444824275 Total Energy = -540.4093530426881671 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: 33.1044 Y: -29.4682 Z: -113.3836 Electronic Dipole Moment: [e a0] X: -34.2529 Y: 30.9510 Z: 117.2746 Dipole Moment: [e a0] X: -1.1486 Y: 1.4828 Z: 3.8910 Total: 4.3195 Dipole Moment: [D] X: -2.9193 Y: 3.7689 Z: 9.8899 Total: 10.9790 *** tstop() called on glados at Wed Oct 24 11:43:03 2018 Module time: user time = 171.48 seconds = 2.86 minutes system time = 93.90 seconds = 1.57 minutes total time = 267 seconds = 4.45 minutes Total time: user time = 1045.14 seconds = 17.42 minutes system time = 399.86 seconds = 6.66 minutes total time = 1481 seconds = 24.68 minutes *** tstart() called on glados *** at Wed Oct 24 11:43:03 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4093530426881671 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4719214925726559 [Eh] Opposite-Spin Energy = -1.1973694270535442 [Eh] Correlation Energy = -1.6692909196262002 [Eh] Total Energy = -542.0786439623143451 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1573071641908853 [Eh] SCS Opposite-Spin Energy = -1.4368433124642530 [Eh] SCS Correlation Energy = -1.5941504766551384 [Eh] SCS Total Energy = -542.0035035193433259 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:43:12 2018 Module time: user time = 8.33 seconds = 0.14 minutes system time = 0.73 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1053.47 seconds = 17.56 minutes system time = 400.59 seconds = 6.68 minutes total time = 1490 seconds = 24.83 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.07864396231435) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.029738299825 0.000000000000 0.000000000000 2 -542.078643962314 -30.688767815645 -30.688767815645 => 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 -30.688768 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 glados *** at Wed Oct 24 11:43:12 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10109 B = 0.01745 C = 0.01626 [cm^-1] Rotational constants: A = 3030.54313 B = 523.15191 C = 487.32576 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.707 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.3233 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3995937364E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 352.80105291724067 3.52801e+02 8.97609e-02 @DF-RHF iter 1: -57.32994788420821 -4.10131e+02 4.35017e-02 @DF-RHF iter 2: -256.73249603862598 -1.99403e+02 2.99686e-02 DIIS @DF-RHF iter 3: -294.69684150064592 -3.79643e+01 7.16437e-03 DIIS @DF-RHF iter 4: -296.71274425971978 -2.01590e+00 7.81139e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74350203678699 -3.07578e-02 2.21155e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74358589140809 -8.38546e-05 1.64882e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74358589796054 -6.55245e-09 2.00460e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464660 2A -5.312844 3A -5.312842 4A -5.312841 5A -2.006740 6A -2.006738 7A -2.006737 8A -2.006735 9A -2.006734 10A -0.607692 11A -0.126077 12A -0.126064 13A -0.126042 Virtual: 14A 0.157045 15A 0.164724 16A 0.172987 17A 0.175950 18A 0.194148 19A 0.211262 20A 0.221084 21A 0.247071 22A 0.247370 23A 0.283204 24A 0.296030 25A 0.300638 26A 0.311983 27A 0.317962 28A 0.327670 29A 0.336885 30A 0.348719 31A 0.352280 32A 0.364623 33A 0.376446 34A 0.387960 35A 0.395402 36A 0.397360 37A 0.408097 38A 0.411460 39A 0.414209 40A 0.419899 41A 0.427640 42A 0.434450 43A 0.448930 44A 0.453788 45A 0.455190 46A 0.465596 47A 0.473276 48A 0.495610 49A 0.500376 50A 0.506742 51A 0.517487 52A 0.522030 53A 0.529313 54A 0.546049 55A 0.547663 56A 0.559757 57A 0.567197 58A 0.581275 59A 0.590321 60A 0.601639 61A 0.606288 62A 0.613718 63A 0.619542 64A 0.624767 65A 0.632129 66A 0.642217 67A 0.649202 68A 0.653913 69A 0.671539 70A 0.686109 71A 0.694683 72A 0.702532 73A 0.720168 74A 0.731819 75A 0.740400 76A 0.746059 77A 0.753733 78A 0.759024 79A 0.777275 80A 0.780189 81A 0.785567 82A 0.795366 83A 0.819868 84A 0.832876 85A 0.837395 86A 0.846418 87A 0.850502 88A 0.859421 89A 0.879068 90A 0.883217 91A 0.887753 92A 0.907461 93A 0.924872 94A 0.936825 95A 0.943115 96A 0.949097 97A 0.957687 98A 0.968428 99A 0.986700 100A 0.995510 101A 1.020213 102A 1.034333 103A 1.039022 104A 1.053843 105A 1.072712 106A 1.078092 107A 1.089666 108A 1.105671 109A 1.131597 110A 1.150845 111A 1.156352 112A 1.201283 113A 1.244929 114A 1.255160 115A 1.303370 116A 1.343517 117A 1.380834 118A 1.407861 119A 1.424711 120A 1.437177 121A 1.449204 122A 1.468486 123A 1.479220 124A 1.487735 125A 1.500931 126A 1.513174 127A 1.524867 128A 1.542976 129A 1.584168 130A 1.608716 131A 1.621328 132A 1.643155 133A 1.651451 134A 1.665117 135A 1.681017 136A 1.705534 137A 1.716477 138A 1.732887 139A 1.747673 140A 1.786356 141A 1.807826 142A 1.825734 143A 1.832443 144A 1.865354 145A 1.876040 146A 1.888965 147A 1.892728 148A 1.923105 149A 1.940767 150A 1.964692 151A 1.982638 152A 2.016157 153A 2.040149 154A 2.063953 155A 2.099295 156A 2.104474 157A 2.109786 158A 2.148760 159A 2.177412 160A 2.195114 161A 2.204047 162A 2.213588 163A 2.221918 164A 2.276201 165A 2.280040 166A 2.291355 167A 2.323200 168A 2.354201 169A 2.398222 170A 2.448688 171A 2.491419 172A 2.525407 173A 2.530296 174A 2.546351 175A 2.576957 176A 2.620930 177A 2.633509 178A 2.673746 179A 2.750893 180A 2.770605 181A 2.805569 182A 2.832576 183A 2.846796 184A 2.904854 185A 2.970343 186A 2.995769 187A 3.039953 188A 3.088568 189A 3.105792 190A 3.143304 191A 3.169745 192A 3.204895 193A 3.275373 194A 3.307121 195A 3.355881 196A 3.355930 197A 3.394942 198A 3.444780 199A 3.497409 200A 3.558402 201A 3.612448 202A 3.687500 203A 3.736321 204A 3.758069 205A 3.779659 206A 3.789957 207A 3.811735 208A 3.837818 209A 3.869028 210A 3.878559 211A 3.898895 212A 3.925417 213A 3.951356 214A 3.975371 215A 3.996842 216A 4.022944 217A 4.027197 218A 4.056969 219A 4.118805 220A 4.231624 221A 4.289327 222A 4.323433 223A 4.378576 224A 4.427338 225A 4.458387 226A 4.517863 227A 4.545026 228A 4.580063 229A 4.648571 230A 4.725367 231A 4.784478 232A 4.795856 233A 4.838412 234A 4.841888 235A 4.895493 236A 4.922661 237A 4.985206 238A 5.035440 239A 5.038195 240A 5.091164 241A 5.109204 242A 5.223798 243A 5.274492 244A 5.289986 245A 5.330226 246A 5.386510 247A 5.511232 248A 5.536649 249A 5.545124 250A 5.580225 251A 5.607789 252A 5.664906 253A 5.680980 254A 5.825154 255A 5.874996 256A 5.958761 257A 5.994923 258A 6.076169 259A 6.216754 260A 6.248554 261A 6.303293 262A 6.329798 263A 6.423455 264A 6.478304 265A 6.511223 266A 6.587369 267A 6.676716 268A 6.741551 269A 6.761037 270A 6.784039 271A 6.895499 272A 6.926245 273A 7.022579 274A 7.207606 275A 7.218014 276A 7.222643 277A 7.281204 278A 7.316035 279A 7.359362 280A 7.389549 281A 7.481245 282A 7.490353 283A 7.563459 284A 7.604762 285A 7.626255 286A 7.701959 287A 7.748932 288A 7.789566 289A 7.881752 290A 7.981771 291A 8.040174 292A 8.194824 293A 8.243804 294A 8.268642 295A 8.316683 296A 8.506516 297A 8.563739 298A 8.993416 299A 9.370655 300A 9.571499 301A 9.709365 302A 10.679031 303A 11.680489 304A 14.598782 305A 14.722277 306A 15.003602 307A 35.606081 308A 35.672573 309A 35.905368 310A 44.069872 311A 66.442449 312A 67.401346 313A 94.181177 314A 94.345528 315A 94.701218 316A 119.034464 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358589796054 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6416772105849304 Two-Electron Energy = 227.8980913126243593 Total Energy = -296.7435858979605428 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: 33.1044 Y: -29.4682 Z: -118.1079 Electronic Dipole Moment: [e a0] X: -34.4286 Y: 30.6473 Z: 122.8313 Dipole Moment: [e a0] X: -1.3242 Y: 1.1791 Z: 4.7234 Total: 5.0452 Dipole Moment: [D] X: -3.3659 Y: 2.9969 Z: 12.0056 Total: 12.8236 *** tstop() called on glados at Wed Oct 24 11:44:12 2018 Module time: user time = 42.42 seconds = 0.71 minutes system time = 15.90 seconds = 0.26 minutes total time = 60 seconds = 1.00 minutes Total time: user time = 1096.31 seconds = 18.27 minutes system time = 416.49 seconds = 6.94 minutes total time = 1550 seconds = 25.83 minutes *** tstart() called on glados *** at Wed Oct 24 11:44:12 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435858979605428 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2138738077296566 [Eh] Opposite-Spin Energy = -0.3871081143786917 [Eh] Correlation Energy = -0.6009819221083483 [Eh] Total Energy = -297.3445678200689031 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0712912692432189 [Eh] SCS Opposite-Spin Energy = -0.4645297372544300 [Eh] SCS Correlation Energy = -0.5358210064976490 [Eh] SCS Total Energy = -297.2794069044581988 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:44:19 2018 Module time: user time = 5.69 seconds = 0.09 minutes system time = 0.52 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1102.01 seconds = 18.37 minutes system time = 417.01 seconds = 6.95 minutes total time = 1557 seconds = 25.95 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34456782006890) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 11:44:19 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10109 B = 0.01745 C = 0.01626 [cm^-1] Rotational constants: A = 3030.54313 B = 523.15191 C = 487.32576 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.707 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.3233 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3995937364E-05. 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: -241.19619610874733 -2.41196e+02 1.41869e-02 @DF-RHF iter 1: -243.44415822769673 -2.24796e+00 2.15869e-03 @DF-RHF iter 2: -243.61521717671945 -1.71059e-01 9.86550e-04 DIIS @DF-RHF iter 3: -243.65575753692497 -4.05404e-02 1.79182e-04 DIIS @DF-RHF iter 4: -243.65831764908501 -2.56011e-03 5.77158e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65856786930874 -2.50220e-04 1.71506e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65856787267748 -3.36874e-09 9.42405e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789440 2A -15.789043 3A -15.787223 4A -11.595638 5A -11.440078 6A -1.535293 7A -1.400536 8A -1.387355 9A -1.143043 10A -1.042105 11A -0.977028 12A -0.938480 13A -0.861785 14A -0.859170 15A -0.826286 16A -0.797633 17A -0.745668 18A -0.727314 19A -0.622387 20A -0.592912 Virtual: 21A -0.082027 22A -0.065171 23A -0.057675 24A -0.052232 25A -0.025435 26A -0.021236 27A -0.016319 28A -0.012999 29A -0.007609 30A 0.001057 31A 0.013962 32A 0.036454 33A 0.046141 34A 0.051135 35A 0.054588 36A 0.061522 37A 0.070432 38A 0.075253 39A 0.079390 40A 0.086313 41A 0.093858 42A 0.106483 43A 0.115473 44A 0.128433 45A 0.138602 46A 0.140245 47A 0.149577 48A 0.153406 49A 0.162834 50A 0.168600 51A 0.175327 52A 0.180055 53A 0.187215 54A 0.196382 55A 0.198980 56A 0.204842 57A 0.212864 58A 0.227387 59A 0.231328 60A 0.233722 61A 0.237041 62A 0.248645 63A 0.258560 64A 0.263819 65A 0.269342 66A 0.281406 67A 0.282650 68A 0.298095 69A 0.304988 70A 0.306288 71A 0.313029 72A 0.322388 73A 0.326540 74A 0.331999 75A 0.341740 76A 0.356450 77A 0.364736 78A 0.367483 79A 0.372115 80A 0.383727 81A 0.394022 82A 0.412507 83A 0.414365 84A 0.419692 85A 0.427856 86A 0.439573 87A 0.444765 88A 0.448315 89A 0.458841 90A 0.464889 91A 0.474513 92A 0.483780 93A 0.487873 94A 0.521384 95A 0.529173 96A 0.532595 97A 0.551017 98A 0.562350 99A 0.570199 100A 0.570372 101A 0.586070 102A 0.623185 103A 0.629110 104A 0.638208 105A 0.662458 106A 0.669743 107A 0.682962 108A 0.688163 109A 0.706803 110A 0.714918 111A 0.727183 112A 0.731259 113A 0.740206 114A 0.753379 115A 0.759177 116A 0.767864 117A 0.785113 118A 0.799272 119A 0.810011 120A 0.811614 121A 0.826535 122A 0.844423 123A 0.852682 124A 0.877323 125A 0.890826 126A 0.904305 127A 0.930487 128A 0.944180 129A 0.961758 130A 0.989542 131A 1.004842 132A 1.014334 133A 1.034721 134A 1.042695 135A 1.048706 136A 1.065872 137A 1.082034 138A 1.099675 139A 1.177823 140A 1.196567 141A 1.209529 142A 1.216001 143A 1.268848 144A 1.321366 145A 1.331004 146A 1.391659 147A 1.401283 148A 1.427370 149A 1.435393 150A 1.477723 151A 1.510242 152A 1.562058 153A 1.620544 154A 1.642141 155A 1.661376 156A 1.691531 157A 1.728845 158A 1.741613 159A 1.791715 160A 1.833074 161A 1.848485 162A 1.875999 163A 1.877536 164A 1.887097 165A 1.899754 166A 1.907338 167A 1.925812 168A 1.941029 169A 1.957745 170A 1.966640 171A 1.999623 172A 2.006798 173A 2.025069 174A 2.028415 175A 2.054338 176A 2.066612 177A 2.094225 178A 2.111920 179A 2.128581 180A 2.143575 181A 2.191527 182A 2.200681 183A 2.206798 184A 2.234145 185A 2.250696 186A 2.257139 187A 2.275312 188A 2.317330 189A 2.331120 190A 2.337923 191A 2.348094 192A 2.363867 193A 2.386192 194A 2.428926 195A 2.452276 196A 2.480709 197A 2.494791 198A 2.517141 199A 2.568204 200A 2.590465 201A 2.606639 202A 2.659385 203A 2.675979 204A 2.677729 205A 2.722401 206A 2.729416 207A 2.777721 208A 2.821646 209A 2.840586 210A 2.873645 211A 2.895051 212A 2.918306 213A 2.933075 214A 2.938627 215A 2.999599 216A 3.039454 217A 3.063781 218A 3.135936 219A 3.163963 220A 3.193251 221A 3.232483 222A 3.239270 223A 3.274283 224A 3.281004 225A 3.318657 226A 3.337981 227A 3.374951 228A 3.400397 229A 3.421330 230A 3.453159 231A 3.488237 232A 3.507820 233A 3.515667 234A 3.544298 235A 3.586304 236A 3.591685 237A 3.641295 238A 3.678438 239A 3.701413 240A 3.758433 241A 3.802391 242A 3.883302 243A 3.928174 244A 4.025183 245A 4.054253 246A 4.186249 247A 4.231852 248A 4.263353 249A 4.307007 250A 4.365034 251A 4.388995 252A 4.403867 253A 4.431043 254A 4.454026 255A 4.470188 256A 4.609818 257A 4.710107 258A 4.725277 259A 4.768527 260A 4.968351 261A 5.003698 262A 5.019660 263A 5.083187 264A 5.127478 265A 5.137905 266A 5.192711 267A 5.228668 268A 5.250714 269A 5.278592 270A 5.303858 271A 5.320563 272A 5.356660 273A 5.415017 274A 5.505978 275A 5.524692 276A 5.534192 277A 5.536346 278A 5.579005 279A 5.640083 280A 5.672005 281A 5.723161 282A 5.778336 283A 5.844925 284A 5.934597 285A 5.942995 286A 6.034230 287A 6.275068 288A 6.297879 289A 6.517549 290A 6.579436 291A 10.069436 292A 10.074065 293A 10.077461 294A 10.104874 295A 10.122072 296A 10.131318 297A 10.193274 298A 10.223740 299A 10.292094 300A 10.571419 301A 12.587751 302A 12.596894 303A 12.661827 304A 12.714965 305A 12.757354 306A 17.208333 307A 23.532107 308A 24.319078 309A 33.427257 310A 33.572095 311A 33.886850 312A 84.111854 313A 84.190352 314A 84.456718 315A 88.458170 316A 289.148195 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65856787267748 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4863649197475297 Two-Electron Energy = 266.3847651627427240 Total Energy = -243.6585678726774518 Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0104 Y: 0.5640 Z: -0.0052 Dipole Moment: [e a0] X: 0.0104 Y: 0.5640 Z: -0.0052 Total: 0.5641 Dipole Moment: [D] X: 0.0264 Y: 1.4335 Z: -0.0132 Total: 1.4338 *** tstop() called on glados at Wed Oct 24 11:45:12 2018 Module time: user time = 40.06 seconds = 0.67 minutes system time = 11.61 seconds = 0.19 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 1142.07 seconds = 19.03 minutes system time = 428.62 seconds = 7.14 minutes total time = 1610 seconds = 26.83 minutes *** tstart() called on glados *** at Wed Oct 24 11:45:12 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6585678726774802 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2374827823801911 [Eh] Opposite-Spin Energy = -0.7882724852176064 [Eh] Correlation Energy = -1.0257552675977974 [Eh] Total Energy = -244.6843231402752679 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0791609274600637 [Eh] SCS Opposite-Spin Energy = -0.9459269822611276 [Eh] SCS Correlation Energy = -1.0250879097211913 [Eh] SCS Total Energy = -244.6836557823986595 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:45:19 2018 Module time: user time = 6.41 seconds = 0.11 minutes system time = 0.58 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1148.48 seconds = 19.14 minutes system time = 429.20 seconds = 7.15 minutes total time = 1617 seconds = 26.95 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68432314027527) ==> 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 glados *** at Wed Oct 24 11:45:19 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.500000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10109 B = 0.01745 C = 0.01626 [cm^-1] Rotational constants: A = 3030.54313 B = 523.15191 C = 487.32576 [MHz] Nuclear repulsion = 370.639973428888879 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.707 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.3233 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.3995937364E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 76.41954083497380 7.64195e+01 8.70245e-02 @DF-RHF iter 1: -332.56953149354916 -4.08989e+02 3.57403e-02 @DF-RHF iter 2: -147.31777315847762 1.85252e+02 5.24502e-02 DIIS @DF-RHF iter 3: -460.99215921003406 -3.13674e+02 4.26576e-02 DIIS @DF-RHF iter 4: -534.52002934016582 -7.35279e+01 1.35748e-02 DIIS @DF-RHF iter 5: -536.63102243888420 -2.11099e+00 7.45561e-03 DIIS @DF-RHF iter 6: -539.08912091318609 -2.45810e+00 5.12112e-03 SOSCF, nmicro = 15 Did not take a SOSCF step, using normal convergence methods @DF-RHF iter 7: -528.24867916037397 1.08404e+01 1.24231e-02 DIIS @DF-RHF iter 8: -537.77257183551751 -9.52389e+00 6.91836e-03 DIIS @DF-RHF iter 9: -540.26458673926322 -2.49201e+00 1.72884e-03 SOSCF, nmicro = 14 @DF-RHF iter 10: -540.41206638250333 -1.47480e-01 4.33794e-04 SOSCF, nmicro = 12 @DF-RHF iter 11: -540.43742529046449 -2.53589e-02 5.50381e-05 SOSCF, nmicro = 12 @DF-RHF iter 12: -540.43790316054867 -4.77870e-04 1.76210e-06 SOSCF, nmicro = 12 @DF-RHF iter 13: -540.43790364294966 -4.82401e-07 1.88366e-09 SOSCF, nmicro = 12 @DF-RHF iter 14: -540.43790364295114 -1.47793e-12 2.24441e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.638546 2A -15.638372 3A -15.622028 4A -11.438627 5A -11.279292 6A -7.591366 7A -5.439866 8A -5.439815 9A -5.439395 10A -2.134625 11A -2.134318 12A -2.134105 13A -2.133954 14A -2.133858 15A -1.381694 16A -1.247195 17A -1.237715 18A -0.988199 19A -0.890717 20A -0.824952 21A -0.789243 22A -0.779673 23A -0.711842 24A -0.709785 25A -0.650877 26A -0.640905 27A -0.594646 28A -0.571916 29A -0.476011 30A -0.449207 31A -0.267449 32A -0.261800 33A -0.226965 Virtual: 34A 0.038893 35A 0.060978 36A 0.063186 37A 0.085147 38A 0.090565 39A 0.096162 40A 0.098461 41A 0.107357 42A 0.113682 43A 0.138422 44A 0.156304 45A 0.162862 46A 0.168422 47A 0.184361 48A 0.189266 49A 0.193822 50A 0.205287 51A 0.214393 52A 0.225500 53A 0.244165 54A 0.252175 55A 0.252489 56A 0.263091 57A 0.271188 58A 0.279645 59A 0.284802 60A 0.286971 61A 0.291901 62A 0.296605 63A 0.303976 64A 0.312911 65A 0.318556 66A 0.322213 67A 0.326540 68A 0.335647 69A 0.340618 70A 0.352413 71A 0.359002 72A 0.370405 73A 0.379228 74A 0.388817 75A 0.392947 76A 0.402923 77A 0.409511 78A 0.419279 79A 0.430025 80A 0.435667 81A 0.437417 82A 0.444792 83A 0.449201 84A 0.456430 85A 0.467049 86A 0.475323 87A 0.486519 88A 0.492768 89A 0.505234 90A 0.508052 91A 0.515286 92A 0.524115 93A 0.535699 94A 0.542570 95A 0.550512 96A 0.554189 97A 0.563934 98A 0.566867 99A 0.571067 100A 0.575959 101A 0.593592 102A 0.594788 103A 0.609021 104A 0.616439 105A 0.617193 106A 0.641965 107A 0.651273 108A 0.668967 109A 0.682576 110A 0.692149 111A 0.696192 112A 0.712134 113A 0.734739 114A 0.749498 115A 0.753407 116A 0.767719 117A 0.783269 118A 0.792384 119A 0.798039 120A 0.805600 121A 0.840280 122A 0.846989 123A 0.864997 124A 0.868017 125A 0.890259 126A 0.912552 127A 0.930503 128A 0.937335 129A 0.945419 130A 0.957029 131A 0.968098 132A 0.975165 133A 0.991577 134A 1.012100 135A 1.036385 136A 1.046804 137A 1.060272 138A 1.075327 139A 1.086750 140A 1.094611 141A 1.126622 142A 1.135801 143A 1.152110 144A 1.164611 145A 1.168341 146A 1.202567 147A 1.205203 148A 1.247375 149A 1.253655 150A 1.288757 151A 1.314656 152A 1.326495 153A 1.341430 154A 1.351006 155A 1.379439 156A 1.400842 157A 1.418854 158A 1.438812 159A 1.467084 160A 1.503491 161A 1.534541 162A 1.547390 163A 1.557970 164A 1.599064 165A 1.625335 166A 1.646035 167A 1.665226 168A 1.687718 169A 1.736954 170A 1.758417 171A 1.780965 172A 1.814712 173A 1.845973 174A 1.870265 175A 1.893495 176A 1.914064 177A 1.950613 178A 1.962660 179A 1.969205 180A 1.988672 181A 2.005286 182A 2.015571 183A 2.033843 184A 2.042756 185A 2.066717 186A 2.078364 187A 2.106259 188A 2.132575 189A 2.153664 190A 2.163900 191A 2.183435 192A 2.205592 193A 2.211921 194A 2.280396 195A 2.298766 196A 2.344847 197A 2.362479 198A 2.396005 199A 2.422540 200A 2.435671 201A 2.460022 202A 2.491164 203A 2.542757 204A 2.546141 205A 2.569906 206A 2.594263 207A 2.635582 208A 2.705377 209A 2.735236 210A 2.743276 211A 2.803858 212A 2.810245 213A 2.820611 214A 2.859450 215A 2.873884 216A 2.910684 217A 2.949431 218A 2.979012 219A 3.014101 220A 3.037852 221A 3.063059 222A 3.065509 223A 3.079907 224A 3.137040 225A 3.181242 226A 3.208341 227A 3.274180 228A 3.304830 229A 3.337034 230A 3.369593 231A 3.384734 232A 3.403223 233A 3.419484 234A 3.456611 235A 3.462004 236A 3.492647 237A 3.519020 238A 3.533278 239A 3.593219 240A 3.621059 241A 3.637498 242A 3.649078 243A 3.658636 244A 3.670969 245A 3.682314 246A 3.699478 247A 3.715626 248A 3.761014 249A 3.772967 250A 3.791004 251A 3.821551 252A 3.835124 253A 3.845145 254A 3.892764 255A 3.908496 256A 3.922535 257A 3.997251 258A 4.055266 259A 4.090073 260A 4.181232 261A 4.216319 262A 4.347048 263A 4.393655 264A 4.420646 265A 4.495610 266A 4.544894 267A 4.547064 268A 4.567012 269A 4.585795 270A 4.614140 271A 4.765155 272A 4.863040 273A 4.869800 274A 4.921180 275A 5.117090 276A 5.148645 277A 5.161227 278A 5.223520 279A 5.242473 280A 5.280791 281A 5.291176 282A 5.350290 283A 5.379577 284A 5.402986 285A 5.434838 286A 5.462560 287A 5.475491 288A 5.512882 289A 5.572867 290A 5.662773 291A 5.673852 292A 5.684814 293A 5.690141 294A 5.727790 295A 5.801429 296A 5.826599 297A 5.879517 298A 5.931903 299A 5.999705 300A 6.091299 301A 6.100530 302A 6.192568 303A 6.432462 304A 6.448000 305A 6.670299 306A 6.735023 307A 23.691958 308A 24.475545 309A 33.576721 310A 33.725413 311A 34.048631 312A 35.480242 313A 35.546820 314A 35.779020 315A 43.943526 316A 118.909621 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.43790364295114 => Energetics <= Nuclear Repulsion Energy = 370.6399734288888794 One-Electron Energy = -1586.3578416315651793 Two-Electron Energy = 675.2799645597251583 Total Energy = -540.4379036429511416 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: 33.1044 Y: -29.4682 Z: -118.1079 Electronic Dipole Moment: [e a0] X: -34.2402 Y: 30.9656 Z: 122.1173 Dipole Moment: [e a0] X: -1.1358 Y: 1.4974 Z: 4.0094 Total: 4.4281 Dipole Moment: [D] X: -2.8870 Y: 3.8061 Z: 10.1910 Total: 11.2551 *** tstop() called on glados at Wed Oct 24 11:47:37 2018 Module time: user time = 91.35 seconds = 1.52 minutes system time = 44.47 seconds = 0.74 minutes total time = 138 seconds = 2.30 minutes Total time: user time = 1239.84 seconds = 20.66 minutes system time = 473.67 seconds = 7.89 minutes total time = 1755 seconds = 29.25 minutes *** tstart() called on glados *** at Wed Oct 24 11:47:37 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4379036429511416 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4690736526944171 [Eh] Opposite-Spin Energy = -1.1938469547880173 [Eh] Correlation Energy = -1.6629206074824343 [Eh] Total Energy = -542.1008242504335612 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1563578842314723 [Eh] SCS Opposite-Spin Energy = -1.4326163457456207 [Eh] SCS Correlation Energy = -1.5889742299770930 [Eh] SCS Total Energy = -542.0268778729282531 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:47:47 2018 Module time: user time = 8.33 seconds = 0.14 minutes system time = 0.78 seconds = 0.01 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 1248.17 seconds = 20.80 minutes system time = 474.45 seconds = 7.91 minutes total time = 1765 seconds = 29.42 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.10082425043356) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.028890960344 0.000000000000 0.000000000000 2 -542.100824250434 -45.138822897366 -45.138822897366 => 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 -45.138823 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 glados *** at Wed Oct 24 11:47:47 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10058 B = 0.01636 C = 0.01530 [cm^-1] Rotational constants: A = 3015.17144 B = 490.56765 C = 458.82109 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.706 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.4615 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4198585641E-05. 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: 352.79832785623989 3.52798e+02 8.90716e-02 @DF-RHF iter 1: -56.58108814066603 -4.09379e+02 4.34204e-02 @DF-RHF iter 2: -256.73396825674564 -2.00153e+02 2.99950e-02 DIIS @DF-RHF iter 3: -294.64970542816604 -3.79157e+01 7.26857e-03 DIIS @DF-RHF iter 4: -296.71050550712664 -2.06080e+00 7.90018e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74347664812484 -3.29711e-02 2.49544e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74358345477816 -1.06807e-04 2.04643e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74358346446047 -9.68231e-09 2.78597e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464650 2A -5.312834 3A -5.312833 4A -5.312832 5A -2.006731 6A -2.006729 7A -2.006729 8A -2.006726 9A -2.006725 10A -0.607688 11A -0.126075 12A -0.126062 13A -0.126039 Virtual: 14A 0.155909 15A 0.165857 16A 0.173277 17A 0.176478 18A 0.193021 19A 0.210012 20A 0.219731 21A 0.245804 22A 0.245892 23A 0.281781 24A 0.293577 25A 0.299723 26A 0.310525 27A 0.316458 28A 0.325880 29A 0.335859 30A 0.346774 31A 0.350417 32A 0.367497 33A 0.374556 34A 0.386525 35A 0.393198 36A 0.395522 37A 0.407639 38A 0.412408 39A 0.414253 40A 0.417708 41A 0.425216 42A 0.433186 43A 0.447441 44A 0.451488 45A 0.452677 46A 0.464178 47A 0.470387 48A 0.493551 49A 0.497880 50A 0.504774 51A 0.515647 52A 0.519150 53A 0.527128 54A 0.544830 55A 0.546612 56A 0.558484 57A 0.566318 58A 0.579140 59A 0.588771 60A 0.599159 61A 0.604475 62A 0.612046 63A 0.618049 64A 0.621892 65A 0.630474 66A 0.640311 67A 0.647508 68A 0.650522 69A 0.669784 70A 0.684722 71A 0.692252 72A 0.697819 73A 0.716707 74A 0.729729 75A 0.737604 76A 0.742663 77A 0.751319 78A 0.756717 79A 0.773808 80A 0.779668 81A 0.780839 82A 0.791056 83A 0.815254 84A 0.832190 85A 0.833737 86A 0.843700 87A 0.847493 88A 0.854789 89A 0.874786 90A 0.879511 91A 0.883464 92A 0.903738 93A 0.918828 94A 0.934359 95A 0.939441 96A 0.946689 97A 0.954252 98A 0.964215 99A 0.983252 100A 0.990210 101A 1.019327 102A 1.032607 103A 1.036429 104A 1.050503 105A 1.059964 106A 1.076140 107A 1.085356 108A 1.102653 109A 1.125831 110A 1.149532 111A 1.153403 112A 1.197153 113A 1.237587 114A 1.252264 115A 1.295607 116A 1.334452 117A 1.378507 118A 1.409112 119A 1.419918 120A 1.433030 121A 1.442870 122A 1.466944 123A 1.473296 124A 1.475744 125A 1.494327 126A 1.504237 127A 1.517413 128A 1.545633 129A 1.577980 130A 1.608325 131A 1.621913 132A 1.640330 133A 1.644998 134A 1.663569 135A 1.678580 136A 1.698439 137A 1.709909 138A 1.724559 139A 1.746973 140A 1.781616 141A 1.800028 142A 1.815045 143A 1.823513 144A 1.855740 145A 1.869722 146A 1.883452 147A 1.890193 148A 1.915826 149A 1.927152 150A 1.961914 151A 1.979300 152A 2.006009 153A 2.032317 154A 2.074322 155A 2.094552 156A 2.097720 157A 2.106088 158A 2.140649 159A 2.165472 160A 2.191865 161A 2.195236 162A 2.209737 163A 2.213942 164A 2.267026 165A 2.270465 166A 2.289114 167A 2.316175 168A 2.343999 169A 2.394679 170A 2.439398 171A 2.486729 172A 2.513712 173A 2.520537 174A 2.538012 175A 2.563218 176A 2.608614 177A 2.630287 178A 2.668701 179A 2.747170 180A 2.764839 181A 2.801610 182A 2.826771 183A 2.843773 184A 2.903505 185A 2.966546 186A 2.988415 187A 3.037020 188A 3.074711 189A 3.097623 190A 3.135926 191A 3.160207 192A 3.200229 193A 3.272752 194A 3.303529 195A 3.350613 196A 3.353513 197A 3.387572 198A 3.442102 199A 3.492680 200A 3.555829 201A 3.609261 202A 3.680720 203A 3.732097 204A 3.757036 205A 3.776360 206A 3.781877 207A 3.809359 208A 3.829500 209A 3.860365 210A 3.871877 211A 3.886721 212A 3.912312 213A 3.949497 214A 3.969693 215A 3.990944 216A 4.013827 217A 4.019760 218A 4.051892 219A 4.117292 220A 4.223588 221A 4.277349 222A 4.302586 223A 4.363950 224A 4.422660 225A 4.452344 226A 4.512235 227A 4.540572 228A 4.572781 229A 4.642041 230A 4.721771 231A 4.776673 232A 4.789346 233A 4.817978 234A 4.833759 235A 4.891686 236A 4.913694 237A 4.981210 238A 5.020536 239A 5.031903 240A 5.087319 241A 5.104594 242A 5.219780 243A 5.265643 244A 5.273345 245A 5.308966 246A 5.382807 247A 5.506740 248A 5.533513 249A 5.541841 250A 5.573431 251A 5.602396 252A 5.651875 253A 5.672126 254A 5.818557 255A 5.868826 256A 5.953770 257A 5.987816 258A 6.071160 259A 6.210376 260A 6.242646 261A 6.298460 262A 6.323010 263A 6.412711 264A 6.468848 265A 6.505676 266A 6.583125 267A 6.671985 268A 6.737844 269A 6.755675 270A 6.779563 271A 6.890451 272A 6.920434 273A 7.018436 274A 7.203357 275A 7.211808 276A 7.218104 277A 7.274066 278A 7.310400 279A 7.352304 280A 7.384194 281A 7.477696 282A 7.486512 283A 7.560625 284A 7.598018 285A 7.610359 286A 7.698178 287A 7.743318 288A 7.785155 289A 7.878081 290A 7.976186 291A 8.032824 292A 8.189713 293A 8.240390 294A 8.262406 295A 8.311554 296A 8.501479 297A 8.558770 298A 8.979894 299A 9.366324 300A 9.566569 301A 9.700676 302A 10.672949 303A 11.675809 304A 14.596160 305A 14.716789 306A 14.998531 307A 35.592426 308A 35.653286 309A 35.871829 310A 44.034039 311A 66.435407 312A 67.395734 313A 94.178489 314A 94.338888 315A 94.695226 316A 119.025366 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358346446047 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6418632578872803 Two-Electron Energy = 227.8982797934268092 Total Energy = -296.7435834644604711 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: 33.1044 Y: -29.4682 Z: -122.8322 Electronic Dipole Moment: [e a0] X: -34.4286 Y: 30.6473 Z: 127.7448 Dipole Moment: [e a0] X: -1.3243 Y: 1.1791 Z: 4.9126 Total: 5.2227 Dipole Moment: [D] X: -3.3660 Y: 2.9969 Z: 12.4865 Total: 13.2749 *** tstop() called on glados at Wed Oct 24 11:48:46 2018 Module time: user time = 41.87 seconds = 0.70 minutes system time = 15.36 seconds = 0.26 minutes total time = 59 seconds = 0.98 minutes Total time: user time = 1290.46 seconds = 21.51 minutes system time = 489.81 seconds = 8.16 minutes total time = 1824 seconds = 30.40 minutes *** tstart() called on glados *** at Wed Oct 24 11:48:46 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435834644604711 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2136798050862552 [Eh] Opposite-Spin Energy = -0.3864740015998102 [Eh] Correlation Energy = -0.6001538066860653 [Eh] Total Energy = -297.3437372711465514 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0712266016954184 [Eh] SCS Opposite-Spin Energy = -0.4637688019197722 [Eh] SCS Correlation Energy = -0.5349954036151905 [Eh] SCS Total Energy = -297.2785788680756696 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:48:53 2018 Module time: user time = 5.69 seconds = 0.09 minutes system time = 0.45 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1296.15 seconds = 21.60 minutes system time = 490.26 seconds = 8.17 minutes total time = 1831 seconds = 30.52 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34373727114655) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 11:48:53 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10058 B = 0.01636 C = 0.01530 [cm^-1] Rotational constants: A = 3015.17144 B = 490.56765 C = 458.82109 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.706 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.4615 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4198585641E-05. 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: -241.19783059023990 -2.41198e+02 1.41099e-02 @DF-RHF iter 1: -243.44430129713254 -2.24647e+00 2.15852e-03 @DF-RHF iter 2: -243.61532990971108 -1.71029e-01 9.86616e-04 DIIS @DF-RHF iter 3: -243.65587636994852 -4.05465e-02 1.79207e-04 DIIS @DF-RHF iter 4: -243.65843641051089 -2.56004e-03 5.77627e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65868682533662 -2.50415e-04 1.71519e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65868682870791 -3.37130e-09 9.43408e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789466 2A -15.789196 3A -15.787247 4A -11.595695 5A -11.440112 6A -1.535341 7A -1.400595 8A -1.387383 9A -1.143085 10A -1.042146 11A -0.977074 12A -0.938512 13A -0.861834 14A -0.859198 15A -0.826323 16A -0.797693 17A -0.745693 18A -0.727347 19A -0.622409 20A -0.592959 Virtual: 21A -0.081929 22A -0.064762 23A -0.057389 24A -0.051498 25A -0.025789 26A -0.021370 27A -0.016837 28A -0.013090 29A -0.007742 30A 0.000722 31A 0.012854 32A 0.036487 33A 0.046249 34A 0.050916 35A 0.054634 36A 0.061397 37A 0.070662 38A 0.075464 39A 0.079611 40A 0.086684 41A 0.094122 42A 0.106554 43A 0.115246 44A 0.127745 45A 0.138002 46A 0.139284 47A 0.147893 48A 0.152783 49A 0.161634 50A 0.168330 51A 0.174761 52A 0.178680 53A 0.186597 54A 0.195530 55A 0.197872 56A 0.204239 57A 0.212220 58A 0.225840 59A 0.229463 60A 0.233345 61A 0.235615 62A 0.246586 63A 0.258167 64A 0.265144 65A 0.268360 66A 0.281560 67A 0.282547 68A 0.297533 69A 0.303564 70A 0.305591 71A 0.312544 72A 0.322070 73A 0.326246 74A 0.331634 75A 0.340725 76A 0.353968 77A 0.361977 78A 0.365828 79A 0.371702 80A 0.382979 81A 0.393740 82A 0.412327 83A 0.414073 84A 0.419519 85A 0.426530 86A 0.438664 87A 0.443279 88A 0.447319 89A 0.458535 90A 0.464705 91A 0.474570 92A 0.481900 93A 0.487616 94A 0.517840 95A 0.526619 96A 0.532595 97A 0.547236 98A 0.561072 99A 0.568507 100A 0.569667 101A 0.583676 102A 0.621922 103A 0.629719 104A 0.634594 105A 0.660648 106A 0.667715 107A 0.679810 108A 0.683356 109A 0.704457 110A 0.713948 111A 0.722499 112A 0.727233 113A 0.733042 114A 0.748119 115A 0.757118 116A 0.765135 117A 0.782335 118A 0.798838 119A 0.806949 120A 0.810984 121A 0.826374 122A 0.843572 123A 0.850575 124A 0.875960 125A 0.889258 126A 0.903959 127A 0.932549 128A 0.944092 129A 0.963009 130A 0.986950 131A 0.998154 132A 1.007059 133A 1.032338 134A 1.039059 135A 1.048214 136A 1.065711 137A 1.078061 138A 1.096580 139A 1.163899 140A 1.194421 141A 1.214674 142A 1.222834 143A 1.263984 144A 1.312883 145A 1.326527 146A 1.391658 147A 1.400704 148A 1.421935 149A 1.434844 150A 1.475715 151A 1.509397 152A 1.560259 153A 1.621098 154A 1.640441 155A 1.657467 156A 1.693696 157A 1.729872 158A 1.741210 159A 1.797178 160A 1.833515 161A 1.856319 162A 1.872646 163A 1.877941 164A 1.889779 165A 1.894535 166A 1.906451 167A 1.925044 168A 1.930623 169A 1.950165 170A 1.955840 171A 1.988024 172A 2.002362 173A 2.016236 174A 2.024220 175A 2.042717 176A 2.056745 177A 2.089662 178A 2.099181 179A 2.117436 180A 2.144396 181A 2.190403 182A 2.196298 183A 2.199306 184A 2.232192 185A 2.245320 186A 2.250555 187A 2.269596 188A 2.309175 189A 2.324339 190A 2.329402 191A 2.341566 192A 2.361021 193A 2.384294 194A 2.424542 195A 2.452491 196A 2.466627 197A 2.489555 198A 2.519101 199A 2.564312 200A 2.588993 201A 2.602110 202A 2.657785 203A 2.670969 204A 2.675699 205A 2.714058 206A 2.732224 207A 2.769268 208A 2.816453 209A 2.832540 210A 2.874242 211A 2.891894 212A 2.915162 213A 2.929646 214A 2.936767 215A 2.994007 216A 3.033423 217A 3.063423 218A 3.135414 219A 3.161727 220A 3.190427 221A 3.229461 222A 3.238243 223A 3.268321 224A 3.275651 225A 3.316553 226A 3.320086 227A 3.370469 228A 3.390205 229A 3.406199 230A 3.449122 231A 3.487938 232A 3.505666 233A 3.510808 234A 3.544011 235A 3.578301 236A 3.589261 237A 3.638555 238A 3.677945 239A 3.699092 240A 3.757858 241A 3.795371 242A 3.880651 243A 3.926671 244A 4.023100 245A 4.052156 246A 4.180200 247A 4.225067 248A 4.260197 249A 4.305498 250A 4.355129 251A 4.385453 252A 4.401758 253A 4.429026 254A 4.444520 255A 4.463928 256A 4.608529 257A 4.706216 258A 4.722978 259A 4.766516 260A 4.966424 261A 5.002008 262A 5.013363 263A 5.081815 264A 5.125526 265A 5.134337 266A 5.190822 267A 5.228013 268A 5.249140 269A 5.275992 270A 5.301816 271A 5.317323 272A 5.353011 273A 5.405167 274A 5.504073 275A 5.523325 276A 5.532462 277A 5.535332 278A 5.578389 279A 5.634989 280A 5.668396 281A 5.719771 282A 5.776032 283A 5.842695 284A 5.932745 285A 5.939086 286A 6.032896 287A 6.272948 288A 6.297458 289A 6.516937 290A 6.578545 291A 10.068489 292A 10.072239 293A 10.074806 294A 10.101005 295A 10.112847 296A 10.124042 297A 10.180437 298A 10.207959 299A 10.266797 300A 10.524183 301A 12.583937 302A 12.592476 303A 12.655088 304A 12.701390 305A 12.738407 306A 17.174415 307A 23.529865 308A 24.318286 309A 33.427666 310A 33.569240 311A 33.885881 312A 84.098435 313A 84.170301 314A 84.421464 315A 88.416255 316A 289.119508 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65868682870791 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4848240912376696 Two-Electron Energy = 266.3831053782024014 Total Energy = -243.6586868287079142 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: 0.0101 Y: 0.5641 Z: -0.0036 Dipole Moment: [e a0] X: 0.0101 Y: 0.5641 Z: -0.0036 Total: 0.5642 Dipole Moment: [D] X: 0.0257 Y: 1.4339 Z: -0.0091 Total: 1.4341 *** tstop() called on glados at Wed Oct 24 11:49:46 2018 Module time: user time = 40.30 seconds = 0.67 minutes system time = 12.02 seconds = 0.20 minutes total time = 53 seconds = 0.88 minutes Total time: user time = 1336.46 seconds = 22.27 minutes system time = 502.28 seconds = 8.37 minutes total time = 1884 seconds = 31.40 minutes *** tstart() called on glados *** at Wed Oct 24 11:49:46 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6586868287079142 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2374637458322585 [Eh] Opposite-Spin Energy = -0.7881996696674677 [Eh] Correlation Energy = -1.0256634154997262 [Eh] Total Energy = -244.6843502442076499 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0791545819440862 [Eh] SCS Opposite-Spin Energy = -0.9458396036009612 [Eh] SCS Correlation Energy = -1.0249941855450473 [Eh] SCS Total Energy = -244.6836810142529544 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:49:54 2018 Module time: user time = 6.37 seconds = 0.11 minutes system time = 0.55 seconds = 0.01 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 1342.83 seconds = 22.38 minutes system time = 502.83 seconds = 8.38 minutes total time = 1892 seconds = 31.53 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68435024420765) ==> 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 glados *** at Wed Oct 24 11:49:54 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.600000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10058 B = 0.01636 C = 0.01530 [cm^-1] Rotational constants: A = 3015.17144 B = 490.56765 C = 458.82109 [MHz] Nuclear repulsion = 365.716546651086844 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.706 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.4615 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4198585641E-05. 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: 76.41799688485068 7.64180e+01 8.63859e-02 @DF-RHF iter 1: -331.71207563117810 -4.08130e+02 3.53170e-02 @DF-RHF iter 2: -143.37833757298819 1.88334e+02 5.20848e-02 DIIS @DF-RHF iter 3: -417.27333452266487 -2.73895e+02 5.73360e-02 DIIS @DF-RHF iter 4: -499.11164630024331 -8.18383e+01 3.30012e-02 DIIS @DF-RHF iter 5: -536.38207791096011 -3.72704e+01 1.05715e-02 DIIS @DF-RHF iter 6: -539.24567835276173 -2.86360e+00 5.00005e-03 DIIS @DF-RHF iter 7: -540.25879090701926 -1.01311e+00 2.04826e-03 SOSCF, nmicro = 15 @DF-RHF iter 8: -540.37879259431099 -1.20002e-01 5.78430e-04 SOSCF, nmicro = 12 @DF-RHF iter 9: -540.45606177612990 -7.72692e-02 1.96140e-04 SOSCF, nmicro = 11 @DF-RHF iter 10: -540.45995929724052 -3.89752e-03 4.66273e-06 SOSCF, nmicro = 12 @DF-RHF iter 11: -540.45996527496277 -5.97772e-06 1.75485e-08 SOSCF, nmicro = 11 @DF-RHF iter 12: -540.45996527501063 -4.78622e-11 1.41075e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.640219 2A -15.639846 3A -15.623716 4A -11.440180 5A -11.280773 6A -7.590597 7A -5.439149 8A -5.438833 9A -5.438743 10A -2.133619 11A -2.133460 12A -2.133260 13A -2.133058 14A -2.132894 15A -1.382102 16A -1.246752 17A -1.239013 18A -0.988539 19A -0.891511 20A -0.825783 21A -0.790375 22A -0.771386 23A -0.713199 24A -0.710574 25A -0.655118 26A -0.641624 27A -0.594575 28A -0.572740 29A -0.476940 30A -0.446282 31A -0.265113 32A -0.260991 33A -0.235337 Virtual: 34A 0.038187 35A 0.061232 36A 0.063515 37A 0.085969 38A 0.090425 39A 0.095946 40A 0.097906 41A 0.106647 42A 0.112603 43A 0.137691 44A 0.155671 45A 0.162075 46A 0.167863 47A 0.183719 48A 0.188439 49A 0.193113 50A 0.204320 51A 0.213712 52A 0.224503 53A 0.243276 54A 0.250566 55A 0.251548 56A 0.262526 57A 0.270654 58A 0.279819 59A 0.283912 60A 0.285978 61A 0.292348 62A 0.297537 63A 0.303524 64A 0.311508 65A 0.318017 66A 0.321378 67A 0.325324 68A 0.334370 69A 0.339941 70A 0.351637 71A 0.357331 72A 0.368424 73A 0.377645 74A 0.387737 75A 0.391965 76A 0.402823 77A 0.407574 78A 0.418714 79A 0.428829 80A 0.435168 81A 0.437077 82A 0.444423 83A 0.448192 84A 0.455610 85A 0.465087 86A 0.471370 87A 0.485243 88A 0.491993 89A 0.503875 90A 0.507688 91A 0.513631 92A 0.522518 93A 0.532846 94A 0.541958 95A 0.548244 96A 0.553778 97A 0.561519 98A 0.565897 99A 0.569690 100A 0.574110 101A 0.592538 102A 0.593562 103A 0.607174 104A 0.613456 105A 0.615211 106A 0.638792 107A 0.650586 108A 0.666031 109A 0.680111 110A 0.689828 111A 0.693213 112A 0.708073 113A 0.727609 114A 0.745848 115A 0.754076 116A 0.763935 117A 0.776300 118A 0.789941 119A 0.792529 120A 0.803202 121A 0.835998 122A 0.845605 123A 0.863383 124A 0.865757 125A 0.889210 126A 0.911981 127A 0.928634 128A 0.936021 129A 0.943982 130A 0.957028 131A 0.965533 132A 0.973895 133A 0.987865 134A 1.010562 135A 1.033621 136A 1.039248 137A 1.056331 138A 1.073320 139A 1.084951 140A 1.093588 141A 1.125365 142A 1.134142 143A 1.149763 144A 1.164271 145A 1.166491 146A 1.203142 147A 1.204340 148A 1.241352 149A 1.247771 150A 1.293070 151A 1.310581 152A 1.325348 153A 1.343053 154A 1.352914 155A 1.377571 156A 1.397586 157A 1.417862 158A 1.433495 159A 1.454468 160A 1.504878 161A 1.534329 162A 1.543596 163A 1.552747 164A 1.593232 165A 1.615067 166A 1.629977 167A 1.662832 168A 1.679123 169A 1.731167 170A 1.755880 171A 1.773989 172A 1.810510 173A 1.847583 174A 1.860829 175A 1.877548 176A 1.912869 177A 1.944313 178A 1.954323 179A 1.964340 180A 1.983872 181A 2.000220 182A 2.008271 183A 2.033952 184A 2.046147 185A 2.063932 186A 2.074860 187A 2.100127 188A 2.127203 189A 2.150539 190A 2.156060 191A 2.181387 192A 2.203121 193A 2.209321 194A 2.277325 195A 2.295996 196A 2.343129 197A 2.360063 198A 2.391052 199A 2.415277 200A 2.430379 201A 2.456508 202A 2.487941 203A 2.531951 204A 2.538527 205A 2.568776 206A 2.593196 207A 2.633285 208A 2.702730 209A 2.732872 210A 2.741973 211A 2.798305 212A 2.809361 213A 2.819249 214A 2.852443 215A 2.875401 216A 2.906471 217A 2.941907 218A 2.981579 219A 3.009447 220A 3.035913 221A 3.059970 222A 3.065072 223A 3.080044 224A 3.135115 225A 3.173200 226A 3.204521 227A 3.272001 228A 3.300088 229A 3.332866 230A 3.366888 231A 3.382379 232A 3.400673 233A 3.422866 234A 3.453860 235A 3.463063 236A 3.487975 237A 3.519546 238A 3.531235 239A 3.592789 240A 3.614655 241A 3.636483 242A 3.644838 243A 3.657715 244A 3.665186 245A 3.682289 246A 3.694912 247A 3.711517 248A 3.752065 249A 3.763633 250A 3.779901 251A 3.801419 252A 3.830638 253A 3.841147 254A 3.880908 255A 3.891226 256A 3.918513 257A 3.979043 258A 4.048106 259A 4.089833 260A 4.177152 261A 4.211830 262A 4.342910 263A 4.388136 264A 4.415566 265A 4.494627 266A 4.541282 267A 4.543130 268A 4.565715 269A 4.584422 270A 4.612414 271A 4.761904 272A 4.856347 273A 4.868553 274A 4.917710 275A 5.108720 276A 5.137884 277A 5.155342 278A 5.202367 279A 5.238310 280A 5.276483 281A 5.286835 282A 5.346543 283A 5.377695 284A 5.400124 285A 5.431469 286A 5.460360 287A 5.471114 288A 5.508375 289A 5.560573 290A 5.660662 291A 5.670823 292A 5.682495 293A 5.687793 294A 5.725952 295A 5.795205 296A 5.821789 297A 5.874196 298A 5.928301 299A 5.996535 300A 6.088452 301A 6.095697 302A 6.190236 303A 6.429561 304A 6.446382 305A 6.668615 306A 6.733108 307A 23.688368 308A 24.473348 309A 33.575616 310A 33.720996 311A 34.046342 312A 35.467083 313A 35.528003 314A 35.746284 315A 43.908320 316A 118.900890 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.45996527501063 => Energetics <= Nuclear Repulsion Energy = 365.7165466510868441 One-Electron Energy = -1576.5404219687977729 Two-Electron Energy = 670.3639100427002404 Total Energy = -540.4599652750106316 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: 33.1044 Y: -29.4682 Z: -122.8322 Electronic Dipole Moment: [e a0] X: -34.2308 Y: 30.9777 Z: 126.9686 Dipole Moment: [e a0] X: -1.1265 Y: 1.5095 Z: 4.1364 Total: 4.5451 Dipole Moment: [D] X: -2.8632 Y: 3.8368 Z: 10.5137 Total: 11.5524 *** tstop() called on glados at Wed Oct 24 11:51:58 2018 Module time: user time = 78.77 seconds = 1.31 minutes system time = 36.34 seconds = 0.61 minutes total time = 124 seconds = 2.07 minutes Total time: user time = 1421.61 seconds = 23.69 minutes system time = 539.17 seconds = 8.99 minutes total time = 2016 seconds = 33.60 minutes *** tstart() called on glados *** at Wed Oct 24 11:51:58 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4599652750106316 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4666039360177014 [Eh] Opposite-Spin Energy = -1.1907947531090541 [Eh] Correlation Energy = -1.6573986891267556 [Eh] Total Energy = -542.1173639641374393 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1555346453392338 [Eh] SCS Opposite-Spin Energy = -1.4289537037308648 [Eh] SCS Correlation Energy = -1.5844883490700987 [Eh] SCS Total Energy = -542.0444536240806883 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:52:08 2018 Module time: user time = 8.32 seconds = 0.14 minutes system time = 0.78 seconds = 0.01 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 1429.93 seconds = 23.83 minutes system time = 539.95 seconds = 9.00 minutes total time = 2026 seconds = 33.77 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.11736396413744) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.028087515354 0.000000000000 0.000000000000 2 -542.117363964137 -56.021819737763 -56.021819737763 => 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 -56.021820 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 glados *** at Wed Oct 24 11:52:09 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10012 B = 0.01537 C = 0.01443 [cm^-1] Rotational constants: A = 3001.51575 B = 460.71255 C = 432.51325 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.704 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.6618 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4365651950E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 352.79839731068756 3.52798e+02 8.84013e-02 @DF-RHF iter 1: -56.24248801407779 -4.09041e+02 4.33999e-02 @DF-RHF iter 2: -256.75556125227035 -2.00513e+02 2.98343e-02 DIIS @DF-RHF iter 3: -294.71435196212519 -3.79588e+01 7.12722e-03 DIIS @DF-RHF iter 4: -296.71213197409162 -1.99778e+00 7.74559e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74348787644641 -3.13559e-02 2.33287e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74358129102473 -9.34146e-05 1.81269e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74358129877311 -7.74838e-09 2.33556e-11 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464641 2A -5.312825 3A -5.312823 4A -5.312823 5A -2.006722 6A -2.006721 7A -2.006720 8A -2.006717 9A -2.006717 10A -0.607685 11A -0.126072 12A -0.126059 13A -0.126036 Virtual: 14A 0.154624 15A 0.167117 16A 0.173400 17A 0.176915 18A 0.192056 19A 0.208792 20A 0.218416 21A 0.244227 22A 0.244646 23A 0.280424 24A 0.291121 25A 0.298798 26A 0.309071 27A 0.314939 28A 0.324060 29A 0.334813 30A 0.344833 31A 0.348594 32A 0.369682 33A 0.373242 34A 0.385137 35A 0.390823 36A 0.393645 37A 0.406409 38A 0.411677 39A 0.415642 40A 0.415727 41A 0.422818 42A 0.432321 43A 0.445940 44A 0.449077 45A 0.450260 46A 0.462976 47A 0.467673 48A 0.491302 49A 0.495428 50A 0.502891 51A 0.513656 52A 0.516434 53A 0.525051 54A 0.543510 55A 0.545406 56A 0.557203 57A 0.565302 58A 0.576851 59A 0.586862 60A 0.596815 61A 0.602695 62A 0.610295 63A 0.616573 64A 0.619379 65A 0.628642 66A 0.638380 67A 0.645452 68A 0.647161 69A 0.668102 70A 0.683328 71A 0.688297 72A 0.694444 73A 0.713201 74A 0.727771 75A 0.734732 76A 0.739707 77A 0.748663 78A 0.754659 79A 0.770727 80A 0.776223 81A 0.778740 82A 0.787863 83A 0.810559 84A 0.829720 85A 0.831841 86A 0.840501 87A 0.844230 88A 0.850078 89A 0.869161 90A 0.875807 91A 0.879671 92A 0.899755 93A 0.912891 94A 0.931968 95A 0.935448 96A 0.944483 97A 0.950818 98A 0.960681 99A 0.979152 100A 0.985532 101A 1.016424 102A 1.030012 103A 1.034561 104A 1.046579 105A 1.049255 106A 1.073252 107A 1.082654 108A 1.099881 109A 1.120164 110A 1.147517 111A 1.151132 112A 1.193727 113A 1.228064 114A 1.251063 115A 1.288474 116A 1.326075 117A 1.376774 118A 1.409022 119A 1.415390 120A 1.429226 121A 1.436907 122A 1.459692 123A 1.464388 124A 1.468448 125A 1.488668 126A 1.494428 127A 1.510178 128A 1.546737 129A 1.572659 130A 1.606476 131A 1.620318 132A 1.630090 133A 1.643583 134A 1.661145 135A 1.674799 136A 1.689575 137A 1.704348 138A 1.717000 139A 1.745313 140A 1.776764 141A 1.792482 142A 1.803039 143A 1.816062 144A 1.842932 145A 1.863619 146A 1.877202 147A 1.888295 148A 1.904455 149A 1.920035 150A 1.957239 151A 1.976348 152A 1.994418 153A 2.025375 154A 2.081480 155A 2.089255 156A 2.092186 157A 2.103935 158A 2.138694 159A 2.156687 160A 2.183113 161A 2.192042 162A 2.206148 163A 2.207529 164A 2.250692 165A 2.265496 166A 2.285943 167A 2.307556 168A 2.335420 169A 2.391115 170A 2.430133 171A 2.481642 172A 2.499293 173A 2.513952 174A 2.529867 175A 2.551271 176A 2.598492 177A 2.626934 178A 2.663600 179A 2.743863 180A 2.759950 181A 2.797958 182A 2.821166 183A 2.839913 184A 2.900728 185A 2.961152 186A 2.981275 187A 3.031975 188A 3.059305 189A 3.092963 190A 3.127929 191A 3.150462 192A 3.195968 193A 3.269647 194A 3.300027 195A 3.345770 196A 3.350436 197A 3.381206 198A 3.439323 199A 3.487786 200A 3.552861 201A 3.605729 202A 3.675366 203A 3.728321 204A 3.756486 205A 3.772880 206A 3.775643 207A 3.807442 208A 3.821690 209A 3.851716 210A 3.864135 211A 3.874211 212A 3.899705 213A 3.946832 214A 3.964372 215A 3.985112 216A 4.003105 217A 4.014147 218A 4.046714 219A 4.116089 220A 4.216792 221A 4.266147 222A 4.286763 223A 4.352085 224A 4.418116 225A 4.446730 226A 4.507517 227A 4.532717 228A 4.564102 229A 4.634119 230A 4.717809 231A 4.769554 232A 4.782094 233A 4.802523 234A 4.827086 235A 4.887715 236A 4.904483 237A 4.977018 238A 5.010078 239A 5.026641 240A 5.082882 241A 5.100140 242A 5.215607 243A 5.239226 244A 5.268095 245A 5.297465 246A 5.379045 247A 5.501829 248A 5.530445 249A 5.538609 250A 5.565649 251A 5.597622 252A 5.640559 253A 5.665053 254A 5.812649 255A 5.863145 256A 5.949578 257A 5.980135 258A 6.066044 259A 6.203411 260A 6.236496 261A 6.293844 262A 6.315712 263A 6.400661 264A 6.460614 265A 6.500267 266A 6.579121 267A 6.667134 268A 6.734172 269A 6.750264 270A 6.775332 271A 6.885945 272A 6.914989 273A 7.014518 274A 7.199107 275A 7.206373 276A 7.213743 277A 7.266934 278A 7.304911 279A 7.346658 280A 7.379789 281A 7.474086 282A 7.482392 283A 7.558001 284A 7.592655 285A 7.597042 286A 7.694590 287A 7.740614 288A 7.781033 289A 7.874671 290A 7.970833 291A 8.027549 292A 8.184445 293A 8.236968 294A 8.256131 295A 8.306676 296A 8.496483 297A 8.553949 298A 8.966230 299A 9.362332 300A 9.561884 301A 9.693539 302A 10.666917 303A 11.671173 304A 14.593132 305A 14.711313 306A 14.993132 307A 35.580027 308A 35.636041 309A 35.843929 310A 44.001258 311A 66.427874 312A 67.390070 313A 94.175093 314A 94.332245 315A 94.688467 316A 119.017038 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74358129877311 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6420424261602875 Two-Electron Energy = 227.8984611273871792 Total Energy = -296.7435812987731083 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: 33.1044 Y: -29.4682 Z: -127.5565 Electronic Dipole Moment: [e a0] X: -34.4287 Y: 30.6472 Z: 132.6582 Dipole Moment: [e a0] X: -1.3243 Y: 1.1790 Z: 5.1017 Total: 5.4011 Dipole Moment: [D] X: -3.3660 Y: 2.9968 Z: 12.9673 Total: 13.7282 *** tstop() called on glados at Wed Oct 24 11:53:08 2018 Module time: user time = 41.70 seconds = 0.70 minutes system time = 15.39 seconds = 0.26 minutes total time = 59 seconds = 0.98 minutes Total time: user time = 1472.05 seconds = 24.53 minutes system time = 555.34 seconds = 9.26 minutes total time = 2086 seconds = 34.77 minutes *** tstart() called on glados *** at Wed Oct 24 11:53:08 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435812987731083 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2135018534079643 [Eh] Opposite-Spin Energy = -0.3859027094993843 [Eh] Correlation Energy = -0.5994045629073486 [Eh] Total Energy = -297.3429858616804609 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0711672844693214 [Eh] SCS Opposite-Spin Energy = -0.4630832513992611 [Eh] SCS Correlation Energy = -0.5342505358685825 [Eh] SCS Total Energy = -297.2778318346416881 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:53:14 2018 Module time: user time = 5.69 seconds = 0.09 minutes system time = 0.46 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 1477.74 seconds = 24.63 minutes system time = 555.80 seconds = 9.26 minutes total time = 2092 seconds = 34.87 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34298586168046) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 11:53:14 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10012 B = 0.01537 C = 0.01443 [cm^-1] Rotational constants: A = 3001.51575 B = 460.71255 C = 432.51325 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.704 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.6618 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4365651950E-05. 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: -241.19899939437300 -2.41199e+02 1.40552e-02 @DF-RHF iter 1: -243.44439307476401 -2.24539e+00 2.15840e-03 @DF-RHF iter 2: -243.61539936987069 -1.71006e-01 9.86675e-04 DIIS @DF-RHF iter 3: -243.65595131913875 -4.05519e-02 1.79228e-04 DIIS @DF-RHF iter 4: -243.65851133467760 -2.56002e-03 5.78016e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65876191857970 -2.50584e-04 1.71551e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65876192195424 -3.37454e-09 9.44378e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789485 2A -15.789306 3A -15.787266 4A -11.595736 5A -11.440137 6A -1.535376 7A -1.400638 8A -1.387405 9A -1.143117 10A -1.042176 11A -0.977108 12A -0.938536 13A -0.861870 14A -0.859219 15A -0.826349 16A -0.797736 17A -0.745712 18A -0.727371 19A -0.622425 20A -0.592991 Virtual: 21A -0.081852 22A -0.064355 23A -0.057118 24A -0.050772 25A -0.026125 26A -0.021507 27A -0.017331 28A -0.013181 29A -0.007848 30A 0.000417 31A 0.011726 32A 0.036531 33A 0.046352 34A 0.050675 35A 0.054640 36A 0.061211 37A 0.070884 38A 0.075604 39A 0.079790 40A 0.087130 41A 0.094416 42A 0.106596 43A 0.114926 44A 0.127138 45A 0.137282 46A 0.138393 47A 0.146290 48A 0.152059 49A 0.160431 50A 0.168029 51A 0.173827 52A 0.177409 53A 0.186010 54A 0.194335 55A 0.197111 56A 0.203732 57A 0.211524 58A 0.224106 59A 0.227639 60A 0.232699 61A 0.234885 62A 0.244773 63A 0.257687 64A 0.266349 65A 0.267520 66A 0.281653 67A 0.282527 68A 0.296829 69A 0.301995 70A 0.305146 71A 0.312357 72A 0.321705 73A 0.326016 74A 0.331175 75A 0.339900 76A 0.350795 77A 0.359358 78A 0.364440 79A 0.371411 80A 0.382410 81A 0.393554 82A 0.412166 83A 0.413619 84A 0.419313 85A 0.425211 86A 0.437592 87A 0.441752 88A 0.446565 89A 0.458086 90A 0.464597 91A 0.474428 92A 0.479564 93A 0.487110 94A 0.511497 95A 0.525483 96A 0.532390 97A 0.544914 98A 0.559795 99A 0.566834 100A 0.569189 101A 0.581940 102A 0.620866 103A 0.630167 104A 0.631174 105A 0.658490 106A 0.664974 107A 0.676835 108A 0.678960 109A 0.702341 110A 0.711884 111A 0.716715 112A 0.721662 113A 0.729318 114A 0.743240 115A 0.755054 116A 0.762656 117A 0.780034 118A 0.797881 119A 0.805024 120A 0.810219 121A 0.826513 122A 0.842910 123A 0.848433 124A 0.873760 125A 0.887193 126A 0.903438 127A 0.933501 128A 0.943742 129A 0.963795 130A 0.980500 131A 0.990219 132A 1.001720 133A 1.030047 134A 1.035196 135A 1.047955 136A 1.064978 137A 1.074567 138A 1.093788 139A 1.150782 140A 1.192583 141A 1.216928 142A 1.231503 143A 1.261515 144A 1.303278 145A 1.323106 146A 1.391607 147A 1.400415 148A 1.416478 149A 1.435187 150A 1.472066 151A 1.508681 152A 1.558202 153A 1.620927 154A 1.637958 155A 1.654231 156A 1.694843 157A 1.731718 158A 1.741389 159A 1.800743 160A 1.834048 161A 1.858926 162A 1.869055 163A 1.878450 164A 1.888448 165A 1.891406 166A 1.901912 167A 1.921877 168A 1.924800 169A 1.935179 170A 1.953492 171A 1.972339 172A 1.994077 173A 2.006109 174A 2.020747 175A 2.032873 176A 2.050021 177A 2.082930 178A 2.087285 179A 2.105263 180A 2.148865 181A 2.186030 182A 2.193832 183A 2.197502 184A 2.228446 185A 2.240194 186A 2.248172 187A 2.263962 188A 2.295850 189A 2.313910 190A 2.326795 191A 2.337914 192A 2.358185 193A 2.378819 194A 2.421452 195A 2.440403 196A 2.460386 197A 2.489289 198A 2.510378 199A 2.561154 200A 2.588631 201A 2.598722 202A 2.653023 203A 2.667783 204A 2.675458 205A 2.708513 206A 2.735361 207A 2.762253 208A 2.810720 209A 2.832648 210A 2.872299 211A 2.890590 212A 2.913683 213A 2.926632 214A 2.937739 215A 2.991177 216A 3.027501 217A 3.061856 218A 3.134305 219A 3.158474 220A 3.187537 221A 3.225518 222A 3.237433 223A 3.263140 224A 3.272831 225A 3.310136 226A 3.315566 227A 3.363408 228A 3.383999 229A 3.393335 230A 3.446720 231A 3.486712 232A 3.502203 233A 3.508251 234A 3.543995 235A 3.572731 236A 3.587902 237A 3.636387 238A 3.677360 239A 3.696871 240A 3.757471 241A 3.790856 242A 3.877950 243A 3.924695 244A 4.021324 245A 4.049319 246A 4.175168 247A 4.219687 248A 4.258189 249A 4.302639 250A 4.346486 251A 4.383100 252A 4.398639 253A 4.424124 254A 4.437146 255A 4.462010 256A 4.607055 257A 4.702619 258A 4.721330 259A 4.764710 260A 4.964442 261A 4.999680 262A 5.009077 263A 5.081036 264A 5.123821 265A 5.132262 266A 5.189520 267A 5.227523 268A 5.247960 269A 5.273650 270A 5.300445 271A 5.314688 272A 5.349628 273A 5.399806 274A 5.502497 275A 5.522170 276A 5.530951 277A 5.534499 278A 5.577716 279A 5.629584 280A 5.664770 281A 5.717611 282A 5.774778 283A 5.840736 284A 5.930866 285A 5.935731 286A 6.032157 287A 6.271202 288A 6.297054 289A 6.516238 290A 6.577665 291A 10.066438 292A 10.071790 293A 10.073792 294A 10.097910 295A 10.104494 296A 10.118071 297A 10.165522 298A 10.194999 299A 10.244392 300A 10.485826 301A 12.581053 302A 12.588847 303A 12.650400 304A 12.690138 305A 12.716148 306A 17.143079 307A 23.527119 308A 24.317437 309A 33.427388 310A 33.566342 311A 33.884256 312A 84.086404 313A 84.152529 314A 84.392314 315A 88.378468 316A 289.093491 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65876192195424 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4836727674509120 Two-Electron Energy = 266.3818789611693205 Total Energy = -243.6587619219542376 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: 0.5642 Z: -0.0024 Dipole Moment: [e a0] X: 0.0099 Y: 0.5642 Z: -0.0024 Total: 0.5643 Dipole Moment: [D] X: 0.0252 Y: 1.4342 Z: -0.0062 Total: 1.4344 *** tstop() called on glados at Wed Oct 24 11:54:08 2018 Module time: user time = 40.18 seconds = 0.67 minutes system time = 11.97 seconds = 0.20 minutes total time = 54 seconds = 0.90 minutes Total time: user time = 1517.92 seconds = 25.30 minutes system time = 567.77 seconds = 9.46 minutes total time = 2146 seconds = 35.77 minutes *** tstart() called on glados *** at Wed Oct 24 11:54:08 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6587619219542376 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2374449185912291 [Eh] Opposite-Spin Energy = -0.7881308238086534 [Eh] Correlation Energy = -1.0255757423998826 [Eh] Total Energy = -244.6843376643541319 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0791483061970764 [Eh] SCS Opposite-Spin Energy = -0.9457569885703840 [Eh] SCS Correlation Energy = -1.0249052947674604 [Eh] SCS Total Energy = -244.6836672167216875 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:54:15 2018 Module time: user time = 6.35 seconds = 0.11 minutes system time = 0.58 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 1524.27 seconds = 25.40 minutes system time = 568.35 seconds = 9.47 minutes total time = 2153 seconds = 35.88 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68433766435413) ==> 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 glados *** at Wed Oct 24 11:54:15 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.700000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.10012 B = 0.01537 C = 0.01443 [cm^-1] Rotational constants: A = 3001.51575 B = 460.71255 C = 432.51325 [MHz] Nuclear repulsion = 361.030832212127962 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.704 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.6618 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4365651950E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 76.41988254431908 7.64199e+01 8.57689e-02 @DF-RHF iter 1: -331.00693680579064 -4.07427e+02 3.49796e-02 @DF-RHF iter 2: -139.61755165797871 1.91389e+02 5.17646e-02 DIIS @DF-RHF iter 3: -409.93219395016200 -2.70315e+02 5.49189e-02 DIIS @DF-RHF iter 4: -474.09357638815254 -6.41614e+01 4.31298e-02 DIIS @DF-RHF iter 5: -534.21885746313421 -6.01253e+01 1.38181e-02 DIIS @DF-RHF iter 6: -536.56083557735451 -2.34198e+00 7.99655e-03 DIIS @DF-RHF iter 7: -539.52934656706304 -2.96851e+00 4.67313e-03 SOSCF, nmicro = 15 @DF-RHF iter 8: -539.09934229150645 4.30004e-01 3.78948e-03 SOSCF, nmicro = 15 @DF-RHF iter 9: -538.33625940811805 7.63083e-01 4.37720e-03 SOSCF, nmicro = 15 @DF-RHF iter 10: -537.53931158869784 7.96948e-01 5.05756e-03 SOSCF, nmicro = 15 @DF-RHF iter 11: -533.85397264837673 3.68534e+00 7.47900e-03 SOSCF, nmicro = 15 @DF-RHF iter 12: -535.40572473558916 -1.55175e+00 5.23092e-03 SOSCF, nmicro = 15 Did not take a SOSCF step, using normal convergence methods @DF-RHF iter 13: -485.84292645689220 4.95628e+01 3.88128e-02 DIIS @DF-RHF iter 14: -539.55057852514653 -5.37077e+01 4.69509e-03 DIIS @DF-RHF iter 15: -540.41370388550206 -8.63125e-01 1.02332e-03 SOSCF, nmicro = 11 @DF-RHF iter 16: -540.47639591919346 -6.26920e-02 4.59266e-05 SOSCF, nmicro = 11 @DF-RHF iter 17: -540.47682651329342 -4.30594e-04 1.09884e-06 SOSCF, nmicro = 11 @DF-RHF iter 18: -540.47682665437037 -1.41077e-07 3.88313e-10 SOSCF, nmicro = 11 @DF-RHF iter 19: -540.47682665437151 -1.13687e-12 1.95057e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.642024 2A -15.641463 3A -15.625905 4A -11.442010 5A -11.282609 6A -7.590074 7A -5.438656 8A -5.438326 9A -5.438134 10A -2.133024 11A -2.132948 12A -2.132565 13A -2.132340 14A -2.132234 15A -1.383086 16A -1.247177 17A -1.240513 18A -0.989460 19A -0.892720 20A -0.827035 21A -0.791772 22A -0.764341 23A -0.714734 24A -0.711802 25A -0.659160 26A -0.642826 27A -0.595045 28A -0.573983 29A -0.478144 30A -0.444458 31A -0.262973 32A -0.260030 33A -0.241642 Virtual: 34A 0.037400 35A 0.061272 36A 0.063666 37A 0.086832 38A 0.090174 39A 0.095695 40A 0.097535 41A 0.105900 42A 0.111488 43A 0.136630 44A 0.154918 45A 0.161242 46A 0.167209 47A 0.182839 48A 0.187581 49A 0.192234 50A 0.203237 51A 0.212997 52A 0.223370 53A 0.242191 54A 0.248440 55A 0.250666 56A 0.261549 57A 0.270007 58A 0.280016 59A 0.281971 60A 0.286052 61A 0.292375 62A 0.298041 63A 0.303655 64A 0.309963 65A 0.317414 66A 0.320469 67A 0.324167 68A 0.333182 69A 0.339188 70A 0.350744 71A 0.355363 72A 0.366482 73A 0.375929 74A 0.386386 75A 0.390706 76A 0.402339 77A 0.405548 78A 0.417934 79A 0.427480 80A 0.434312 81A 0.436611 82A 0.443918 83A 0.447077 84A 0.454798 85A 0.462809 86A 0.467887 87A 0.483844 88A 0.491381 89A 0.501888 90A 0.506887 91A 0.512531 92A 0.520773 93A 0.528852 94A 0.541072 95A 0.546066 96A 0.553289 97A 0.558952 98A 0.564772 99A 0.568343 100A 0.572667 101A 0.590992 102A 0.592350 103A 0.605201 104A 0.610269 105A 0.613692 106A 0.635372 107A 0.649552 108A 0.663206 109A 0.676808 110A 0.686176 111A 0.691978 112A 0.704409 113A 0.720368 114A 0.741691 115A 0.754075 116A 0.760088 117A 0.769150 118A 0.785779 119A 0.789899 120A 0.800916 121A 0.830968 122A 0.844074 123A 0.860570 124A 0.864545 125A 0.887985 126A 0.911270 127A 0.926213 128A 0.934791 129A 0.942497 130A 0.956511 131A 0.962256 132A 0.972914 133A 0.982717 134A 1.006643 135A 1.023733 136A 1.036322 137A 1.058027 138A 1.071591 139A 1.080989 140A 1.093478 141A 1.122941 142A 1.133210 143A 1.148175 144A 1.163430 145A 1.165051 146A 1.201796 147A 1.203454 148A 1.231155 149A 1.246274 150A 1.294877 151A 1.305183 152A 1.323698 153A 1.341206 154A 1.355613 155A 1.373863 156A 1.392866 157A 1.414368 158A 1.430133 159A 1.443719 160A 1.504321 161A 1.531264 162A 1.540977 163A 1.547741 164A 1.584314 165A 1.602051 166A 1.616270 167A 1.660169 168A 1.671084 169A 1.721393 170A 1.752793 171A 1.767985 172A 1.805611 173A 1.847936 174A 1.850498 175A 1.864240 176A 1.911717 177A 1.941683 178A 1.948728 179A 1.956649 180A 1.980619 181A 1.987349 182A 2.009568 183A 2.034709 184A 2.049592 185A 2.062401 186A 2.070898 187A 2.093612 188A 2.120704 189A 2.145085 190A 2.149465 191A 2.179297 192A 2.198172 193A 2.208303 194A 2.274037 195A 2.293472 196A 2.341561 197A 2.357259 198A 2.384440 199A 2.408118 200A 2.424598 201A 2.451930 202A 2.484143 203A 2.520794 204A 2.529060 205A 2.567360 206A 2.591050 207A 2.630866 208A 2.700037 209A 2.729655 210A 2.739963 211A 2.792858 212A 2.808278 213A 2.817340 214A 2.846024 215A 2.875468 216A 2.903095 217A 2.932464 218A 2.982864 219A 3.003546 220A 3.033333 221A 3.056153 222A 3.065517 223A 3.079671 224A 3.132771 225A 3.165719 226A 3.200695 227A 3.268760 228A 3.295958 229A 3.329241 230A 3.364155 231A 3.379873 232A 3.398458 233A 3.421762 234A 3.451547 235A 3.464064 236A 3.485354 237A 3.520134 238A 3.528887 239A 3.591592 240A 3.604373 241A 3.636591 242A 3.641395 243A 3.654975 244A 3.660567 245A 3.677932 246A 3.693929 247A 3.708889 248A 3.743208 249A 3.749812 250A 3.776751 251A 3.781077 252A 3.825427 253A 3.840591 254A 3.857126 255A 3.894190 256A 3.915225 257A 3.964262 258A 4.040527 259A 4.087591 260A 4.173133 261A 4.206937 262A 4.338620 263A 4.381300 264A 4.411280 265A 4.492933 266A 4.538996 267A 4.539363 268A 4.566023 269A 4.583026 270A 4.610636 271A 4.757643 272A 4.852005 273A 4.866914 274A 4.915250 275A 5.094501 276A 5.128284 277A 5.151901 278A 5.181881 279A 5.235731 280A 5.272740 281A 5.283512 282A 5.343061 283A 5.375777 284A 5.397432 285A 5.427876 286A 5.457863 287A 5.467424 288A 5.503348 289A 5.553164 290A 5.658163 291A 5.667657 292A 5.680210 293A 5.685094 294A 5.723863 295A 5.787655 296A 5.816694 297A 5.870041 298A 5.925354 299A 5.993190 300A 6.085215 301A 6.090452 302A 6.187948 303A 6.426436 304A 6.444489 305A 6.666508 306A 6.730724 307A 23.683889 308A 24.470768 309A 33.573653 310A 33.716279 311A 34.042899 312A 35.455023 313A 35.511050 314A 35.718915 315A 43.876011 316A 118.892762 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.47682665437151 => Energetics <= Nuclear Repulsion Energy = 361.0308322121279616 One-Electron Energy = -1567.1688957227920582 Two-Electron Energy = 665.6612368562925894 Total Energy = -540.4768266543715072 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: 33.1044 Y: -29.4682 Z: -127.5565 Electronic Dipole Moment: [e a0] X: -34.2242 Y: 30.9880 Z: 131.8286 Dipole Moment: [e a0] X: -1.1198 Y: 1.5198 Z: 4.2721 Total: 4.6706 Dipole Moment: [D] X: -2.8463 Y: 3.8628 Z: 10.8585 Total: 11.8714 *** tstop() called on glados at Wed Oct 24 11:57:46 2018 Module time: user time = 134.25 seconds = 2.24 minutes system time = 74.88 seconds = 1.25 minutes total time = 211 seconds = 3.52 minutes Total time: user time = 1658.52 seconds = 27.64 minutes system time = 643.24 seconds = 10.72 minutes total time = 2364 seconds = 39.40 minutes *** tstart() called on glados *** at Wed Oct 24 11:57:46 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4768266543715072 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4644557812418018 [Eh] Opposite-Spin Energy = -1.1881350971508609 [Eh] Correlation Energy = -1.6525908783926626 [Eh] Total Energy = -542.1294175327641369 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1548185937472673 [Eh] SCS Opposite-Spin Energy = -1.4257621165810330 [Eh] SCS Correlation Energy = -1.5805807103283003 [Eh] SCS Total Energy = -542.0574073646997704 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:57:55 2018 Module time: user time = 8.33 seconds = 0.14 minutes system time = 0.85 seconds = 0.01 minutes total time = 9 seconds = 0.15 minutes Total time: user time = 1666.85 seconds = 27.78 minutes system time = 644.09 seconds = 10.73 minutes total time = 2373 seconds = 39.55 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.12941753276414) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.027323526035 0.000000000000 0.000000000000 2 -542.129417532764 -64.064959115853 -64.064959115853 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.7 -64.064959 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 glados *** at Wed Oct 24 11:57:56 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.09971 B = 0.01445 C = 0.01362 [cm^-1] Rotational constants: A = 2989.33230 B = 433.31966 C = 408.21092 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.703 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.8942 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4499201709E-05. 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: 352.76313203161067 3.52763e+02 8.78431e-02 @DF-RHF iter 1: -54.96404223578502 -4.07727e+02 4.31814e-02 @DF-RHF iter 2: -256.77133520541940 -2.01807e+02 2.98035e-02 DIIS @DF-RHF iter 3: -294.64968970692206 -3.78784e+01 7.26106e-03 DIIS @DF-RHF iter 4: -296.70989523440261 -2.06021e+00 7.88572e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74346047176431 -3.35652e-02 2.60634e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74357941624100 -1.18944e-04 2.36221e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74357943001621 -1.37752e-08 4.00312e-11 SOSCF, nmicro = 8 @DF-RHF iter 8: -296.74357943001604 1.70530e-13 1.84889e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464632 2A -5.312816 3A -5.312815 4A -5.312814 5A -2.006714 6A -2.006713 7A -2.006712 8A -2.006709 9A -2.006708 10A -0.607681 11A -0.126071 12A -0.126057 13A -0.126033 Virtual: 14A 0.153267 15A 0.168399 16A 0.173350 17A 0.177261 18A 0.191256 19A 0.207605 20A 0.217139 21A 0.242612 22A 0.243389 23A 0.279096 24A 0.288704 25A 0.297831 26A 0.307616 27A 0.313408 28A 0.322219 29A 0.333749 30A 0.342943 31A 0.346822 32A 0.369024 33A 0.374243 34A 0.384001 35A 0.388381 36A 0.391753 37A 0.404678 38A 0.410468 39A 0.413741 40A 0.416827 41A 0.420556 42A 0.431927 43A 0.444339 44A 0.446531 45A 0.448144 46A 0.461889 47A 0.465165 48A 0.488870 49A 0.493061 50A 0.501080 51A 0.511404 52A 0.513994 53A 0.523067 54A 0.542077 55A 0.544030 56A 0.555909 57A 0.564133 58A 0.574382 59A 0.584668 60A 0.594643 61A 0.600971 62A 0.608435 63A 0.615069 64A 0.617244 65A 0.626582 66A 0.636437 67A 0.642328 68A 0.644856 69A 0.666366 70A 0.680826 71A 0.683887 72A 0.692218 73A 0.709859 74A 0.726001 75A 0.731902 76A 0.737099 77A 0.745593 78A 0.752651 79A 0.768360 80A 0.771932 81A 0.776471 82A 0.786487 83A 0.805832 84A 0.826338 85A 0.830750 86A 0.836096 87A 0.840919 88A 0.845821 89A 0.862483 90A 0.872312 91A 0.876278 92A 0.895421 93A 0.907335 94A 0.928229 95A 0.931989 96A 0.942581 97A 0.947483 98A 0.957764 99A 0.974474 100A 0.981285 101A 1.011009 102A 1.027190 103A 1.032763 104A 1.040660 105A 1.043578 106A 1.069511 107A 1.080624 108A 1.097176 109A 1.114960 110A 1.145038 111A 1.149283 112A 1.190696 113A 1.217923 114A 1.250479 115A 1.281730 116A 1.318529 117A 1.376055 118A 1.407448 119A 1.411008 120A 1.426080 121A 1.431772 122A 1.446715 123A 1.458903 124A 1.462323 125A 1.481999 126A 1.486757 127A 1.503145 128A 1.544160 129A 1.568590 130A 1.600407 131A 1.616736 132A 1.621373 133A 1.639693 134A 1.657691 135A 1.669864 136A 1.681690 137A 1.697907 138A 1.710510 139A 1.742164 140A 1.771470 141A 1.785030 142A 1.792620 143A 1.809351 144A 1.829529 145A 1.855479 146A 1.868748 147A 1.886921 148A 1.894951 149A 1.915928 150A 1.950550 151A 1.972045 152A 1.980568 153A 2.019410 154A 2.079835 155A 2.085870 156A 2.088827 157A 2.101190 158A 2.141367 159A 2.152670 160A 2.174702 161A 2.190838 162A 2.201759 163A 2.202776 164A 2.232937 165A 2.261403 166A 2.280852 167A 2.297696 168A 2.328075 169A 2.387373 170A 2.420478 171A 2.475694 172A 2.487924 173A 2.505751 174A 2.521623 175A 2.541679 176A 2.589756 177A 2.623228 178A 2.658570 179A 2.740917 180A 2.755694 181A 2.794423 182A 2.815666 183A 2.835282 184A 2.895646 185A 2.954127 186A 2.974709 187A 3.025171 188A 3.044752 189A 3.089388 190A 3.119673 191A 3.141377 192A 3.192033 193A 3.266134 194A 3.296704 195A 3.341042 196A 3.346843 197A 3.376145 198A 3.436371 199A 3.483085 200A 3.549615 201A 3.602129 202A 3.671399 203A 3.724917 204A 3.755719 205A 3.768649 206A 3.771677 207A 3.804869 208A 3.814957 209A 3.841979 210A 3.855956 211A 3.862897 212A 3.888418 213A 3.942226 214A 3.957101 215A 3.978313 216A 3.990576 217A 4.008702 218A 4.041659 219A 4.114698 220A 4.209603 221A 4.256807 222A 4.276114 223A 4.342687 224A 4.413674 225A 4.441565 226A 4.502970 227A 4.521511 228A 4.555500 229A 4.625715 230A 4.713810 231A 4.763375 232A 4.775171 233A 4.793069 234A 4.819938 235A 4.883519 236A 4.896766 237A 4.972746 238A 5.003206 239A 5.021334 240A 5.078055 241A 5.095935 242A 5.208319 243A 5.214820 244A 5.264099 245A 5.289601 246A 5.372185 247A 5.496710 248A 5.527408 249A 5.535340 250A 5.557572 251A 5.593141 252A 5.629943 253A 5.659093 254A 5.806994 255A 5.857822 256A 5.945938 257A 5.972121 258A 6.060763 259A 6.196292 260A 6.230513 261A 6.289421 262A 6.307917 263A 6.388285 264A 6.453099 265A 6.495047 266A 6.575353 267A 6.662223 268A 6.730508 269A 6.744688 270A 6.771339 271A 6.881876 272A 6.909968 273A 7.010853 274A 7.194998 275A 7.201594 276A 7.209601 277A 7.259984 278A 7.299542 279A 7.342059 280A 7.375089 281A 7.470229 282A 7.478006 283A 7.555055 284A 7.586300 285A 7.588284 286A 7.691098 287A 7.736580 288A 7.777098 289A 7.871432 290A 7.965755 291A 8.023096 292A 8.179051 293A 8.233524 294A 8.249966 295A 8.302067 296A 8.491224 297A 8.549160 298A 8.952746 299A 9.358520 300A 9.557407 301A 9.687404 302A 10.661068 303A 11.666470 304A 14.589599 305A 14.705871 306A 14.987603 307A 35.568858 308A 35.620361 309A 35.820744 310A 43.972935 311A 66.420125 312A 67.384270 313A 94.170904 314A 94.325672 315A 94.681251 316A 119.009824 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357943001604 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6422071858992240 Two-Electron Energy = 227.8986277558831830 Total Energy = -296.7435794300160410 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: 33.1044 Y: -29.4682 Z: -132.2808 Electronic Dipole Moment: [e a0] X: -34.4287 Y: 30.6472 Z: 137.5717 Dipole Moment: [e a0] X: -1.3243 Y: 1.1790 Z: 5.2909 Total: 5.5801 Dipole Moment: [D] X: -3.3661 Y: 2.9968 Z: 13.4482 Total: 14.1832 *** tstop() called on glados at Wed Oct 24 11:59:01 2018 Module time: user time = 45.78 seconds = 0.76 minutes system time = 17.78 seconds = 0.30 minutes total time = 65 seconds = 1.08 minutes Total time: user time = 1713.05 seconds = 28.55 minutes system time = 661.87 seconds = 11.03 minutes total time = 2439 seconds = 40.65 minutes *** tstart() called on glados *** at Wed Oct 24 11:59:01 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435794300160410 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2133384995561947 [Eh] Opposite-Spin Energy = -0.3853807670003927 [Eh] Correlation Energy = -0.5987192665565874 [Eh] Total Energy = -297.3422986965726409 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0711128331853982 [Eh] SCS Opposite-Spin Energy = -0.4624569204004712 [Eh] SCS Correlation Energy = -0.5335697535858694 [Eh] SCS Total Energy = -297.2771491836019209 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 11:59:07 2018 Module time: user time = 5.65 seconds = 0.09 minutes system time = 0.44 seconds = 0.01 minutes total time = 6 seconds = 0.10 minutes Total time: user time = 1718.70 seconds = 28.64 minutes system time = 662.31 seconds = 11.04 minutes total time = 2445 seconds = 40.75 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34229869657264) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 11:59:07 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.09971 B = 0.01445 C = 0.01362 [cm^-1] Rotational constants: A = 2989.33230 B = 433.31966 C = 408.21092 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.703 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.8942 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4499201709E-05. 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: -241.19983108374575 -2.41200e+02 1.40166e-02 @DF-RHF iter 1: -243.44445163957738 -2.24462e+00 2.15832e-03 @DF-RHF iter 2: -243.61544151202435 -1.70990e-01 9.86723e-04 DIIS @DF-RHF iter 3: -243.65599798383732 -4.05565e-02 1.79245e-04 DIIS @DF-RHF iter 4: -243.65855799797831 -2.56001e-03 5.78325e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65880872103384 -2.50723e-04 1.71588e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65880872441062 -3.37678e-09 9.45131e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789500 2A -15.789384 3A -15.787280 4A -11.595764 5A -11.440156 6A -1.535401 7A -1.400669 8A -1.387421 9A -1.143140 10A -1.042198 11A -0.977133 12A -0.938553 13A -0.861896 14A -0.859234 15A -0.826367 16A -0.797768 17A -0.745726 18A -0.727390 19A -0.622437 20A -0.593012 Virtual: 21A -0.081794 22A -0.063949 23A -0.056860 24A -0.050056 25A -0.026442 26A -0.021645 27A -0.017801 28A -0.013269 29A -0.007932 30A 0.000140 31A 0.010583 32A 0.036583 33A 0.046455 34A 0.050422 35A 0.054617 36A 0.060985 37A 0.071067 38A 0.075672 39A 0.079918 40A 0.087635 41A 0.094717 42A 0.106603 43A 0.114509 44A 0.126603 45A 0.136447 46A 0.137569 47A 0.144786 48A 0.151179 49A 0.159244 50A 0.167688 51A 0.172405 52A 0.176553 53A 0.185436 54A 0.192982 55A 0.196579 56A 0.203280 57A 0.210762 58A 0.222246 59A 0.225970 60A 0.231814 61A 0.234652 62A 0.243157 63A 0.257081 64A 0.266203 65A 0.267901 66A 0.281646 67A 0.282596 68A 0.295927 69A 0.300418 70A 0.304895 71A 0.312427 72A 0.321306 73A 0.325833 74A 0.330582 75A 0.339213 76A 0.347130 77A 0.357007 78A 0.363340 79A 0.371161 80A 0.381990 81A 0.393415 82A 0.412007 83A 0.412937 84A 0.419055 85A 0.423905 86A 0.436413 87A 0.440184 88A 0.445952 89A 0.457466 90A 0.464509 91A 0.473012 92A 0.477520 93A 0.486383 94A 0.504820 95A 0.525026 96A 0.532059 97A 0.543622 98A 0.558481 99A 0.565272 100A 0.568788 101A 0.580570 102A 0.619936 103A 0.627446 104A 0.631067 105A 0.655565 106A 0.662306 107A 0.672310 108A 0.676354 109A 0.699698 110A 0.707822 111A 0.710542 112A 0.717650 113A 0.727140 114A 0.739334 115A 0.752376 116A 0.760590 117A 0.778193 118A 0.796183 119A 0.804251 120A 0.809305 121A 0.826841 122A 0.842335 123A 0.846083 124A 0.870675 125A 0.885019 126A 0.902704 127A 0.932198 128A 0.943101 129A 0.960613 130A 0.972592 131A 0.984055 132A 0.999205 133A 1.027957 134A 1.031396 135A 1.047925 136A 1.063745 137A 1.071281 138A 1.091554 139A 1.139519 140A 1.190988 141A 1.217867 142A 1.236532 143A 1.261186 144A 1.294552 145A 1.320297 146A 1.391406 147A 1.400414 148A 1.411774 149A 1.435788 150A 1.467569 151A 1.507927 152A 1.555854 153A 1.620278 154A 1.634691 155A 1.652386 156A 1.695033 157A 1.733754 158A 1.742516 159A 1.802574 160A 1.834352 161A 1.857616 162A 1.866637 163A 1.877499 164A 1.882689 165A 1.889411 166A 1.893739 167A 1.915889 168A 1.921353 169A 1.924475 170A 1.949082 171A 1.954839 172A 1.984332 173A 1.998969 174A 2.014558 175A 2.028826 176A 2.044415 177A 2.070773 178A 2.083662 179A 2.092174 180A 2.152077 181A 2.178636 182A 2.190332 183A 2.200129 184A 2.224322 185A 2.234236 186A 2.248319 187A 2.258144 188A 2.280218 189A 2.306202 190A 2.324721 191A 2.334602 192A 2.354012 193A 2.371264 194A 2.416859 195A 2.425679 196A 2.458885 197A 2.488666 198A 2.493350 199A 2.559093 200A 2.588103 201A 2.595853 202A 2.646725 203A 2.667361 204A 2.675336 205A 2.704749 206A 2.737326 207A 2.758205 208A 2.803138 209A 2.835072 210A 2.867739 211A 2.889994 212A 2.913940 213A 2.923621 214A 2.939156 215A 2.990097 216A 3.021723 217A 3.058424 218A 3.132459 219A 3.154900 220A 3.184702 221A 3.221722 222A 3.235789 223A 3.259195 224A 3.272828 225A 3.304465 226A 3.315452 227A 3.355089 228A 3.380597 229A 3.384067 230A 3.445205 231A 3.483334 232A 3.499153 233A 3.505854 234A 3.543673 235A 3.569403 236A 3.587138 237A 3.635103 238A 3.676651 239A 3.695138 240A 3.757207 241A 3.788157 242A 3.875580 243A 3.922101 244A 4.019879 245A 4.046133 246A 4.173253 247A 4.216361 248A 4.256683 249A 4.294527 250A 4.340181 251A 4.381666 252A 4.394875 253A 4.418901 254A 4.434439 255A 4.461088 256A 4.605318 257A 4.699625 258A 4.720087 259A 4.763255 260A 4.962549 261A 4.996938 262A 5.006623 263A 5.080517 264A 5.122550 265A 5.131121 266A 5.188450 267A 5.227154 268A 5.247133 269A 5.271357 270A 5.299295 271A 5.312672 272A 5.346846 273A 5.397410 274A 5.501230 275A 5.521273 276A 5.529642 277A 5.533773 278A 5.576957 279A 5.624093 280A 5.661318 281A 5.716270 282A 5.774063 283A 5.839043 284A 5.928360 285A 5.933603 286A 6.031504 287A 6.269797 288A 6.296656 289A 6.515473 290A 6.576707 291A 10.064198 292A 10.072071 293A 10.073438 294A 10.095297 295A 10.097389 296A 10.112999 297A 10.150828 298A 10.182211 299A 10.223895 300A 10.454821 301A 12.578797 302A 12.585895 303A 12.646785 304A 12.681075 305A 12.694430 306A 17.116196 307A 23.524074 308A 24.316380 309A 33.426319 310A 33.563420 311A 33.882176 312A 84.075749 313A 84.136503 314A 84.368098 315A 88.346346 316A 289.071286 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65880872441062 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4828234448098101 Two-Electron Energy = 266.3809828360718370 Total Energy = -243.6588087244106191 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: 0.5643 Z: -0.0016 Dipole Moment: [e a0] X: 0.0098 Y: 0.5643 Z: -0.0016 Total: 0.5644 Dipole Moment: [D] X: 0.0248 Y: 1.4344 Z: -0.0040 Total: 1.4346 *** tstop() called on glados at Wed Oct 24 11:59:59 2018 Module time: user time = 39.58 seconds = 0.66 minutes system time = 11.06 seconds = 0.18 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 1758.29 seconds = 29.30 minutes system time = 673.37 seconds = 11.22 minutes total time = 2497 seconds = 41.62 minutes *** tstart() called on glados *** at Wed Oct 24 11:59:59 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6588087244106191 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2374256825227514 [Eh] Opposite-Spin Energy = -0.7880627561719551 [Eh] Correlation Energy = -1.0254884386947065 [Eh] Total Energy = -244.6842971631053274 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0791418941742505 [Eh] SCS Opposite-Spin Energy = -0.9456753074063461 [Eh] SCS Correlation Energy = -1.0248172015805965 [Eh] SCS Total Energy = -244.6836259259912083 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 12:00:07 2018 Module time: user time = 6.37 seconds = 0.11 minutes system time = 0.52 seconds = 0.01 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 1764.66 seconds = 29.41 minutes system time = 673.89 seconds = 11.23 minutes total time = 2505 seconds = 41.75 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68429716310533) ==> 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 glados *** at Wed Oct 24 12:00:07 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.800000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.09971 B = 0.01445 C = 0.01362 [cm^-1] Rotational constants: A = 2989.33230 B = 433.31966 C = 408.21092 [MHz] Nuclear repulsion = 356.567072616886890 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.703 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 2.8942 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4499201709E-05. 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: 76.38800791174205 7.63880e+01 8.52523e-02 @DF-RHF iter 1: -329.97911915377330 -4.06367e+02 3.44423e-02 @DF-RHF iter 2: -136.02202727421147 1.93957e+02 5.14885e-02 DIIS @DF-RHF iter 3: -405.35175030215487 -2.69330e+02 5.44962e-02 DIIS @DF-RHF iter 4: -419.33204611277137 -1.39803e+01 5.38249e-02 DIIS @DF-RHF iter 5: -419.00544508308315 3.26601e-01 5.43366e-02 DIIS @DF-RHF iter 6: -419.46026128602875 -4.54816e-01 5.44881e-02 DIIS @DF-RHF iter 7: -444.95017763281652 -2.54899e+01 4.80597e-02 DIIS @DF-RHF iter 8: -524.93501887703906 -7.99848e+01 1.94295e-02 DIIS @DF-RHF iter 9: -537.94150454166845 -1.30065e+01 7.99699e-03 DIIS @DF-RHF iter 10: -540.17533536026053 -2.23383e+00 2.47001e-03 SOSCF, nmicro = 15 @DF-RHF iter 11: -538.39138300270633 1.78395e+00 3.11942e-03 SOSCF, nmicro = 15 @DF-RHF iter 12: -538.78130601590578 -3.89923e-01 1.52552e-03 SOSCF, nmicro = 15 @DF-RHF iter 13: -538.92397819028963 -1.42672e-01 9.74178e-04 SOSCF, nmicro = 15 @DF-RHF iter 14: -539.02519568056505 -1.01217e-01 3.46311e-04 SOSCF, nmicro = 15 @DF-RHF iter 15: -539.03606220480196 -1.08665e-02 4.33612e-04 SOSCF, nmicro = 15 @DF-RHF iter 16: -539.04444951147957 -8.38731e-03 3.14141e-04 SOSCF, nmicro = 15 @DF-RHF iter 17: -539.05282836435072 -8.37885e-03 3.31697e-04 SOSCF, nmicro = 15 @DF-RHF iter 18: -539.06082761641062 -7.99925e-03 2.31838e-04 SOSCF, nmicro = 15 @DF-RHF iter 19: -539.06581418902556 -4.98657e-03 3.27792e-04 SOSCF, nmicro = 15 @DF-RHF iter 20: -539.07468287976337 -8.86869e-03 2.41191e-04 SOSCF, nmicro = 15 @DF-RHF iter 21: -539.08019419076186 -5.51131e-03 3.00259e-04 SOSCF, nmicro = 15 @DF-RHF iter 22: -539.08662716712968 -6.43298e-03 2.43470e-04 SOSCF, nmicro = 15 @DF-RHF iter 23: -539.09584402301198 -9.21686e-03 4.06614e-04 SOSCF, nmicro = 15 @DF-RHF iter 24: -539.10509819220056 -9.25417e-03 2.44028e-04 SOSCF, nmicro = 15 @DF-RHF iter 25: -539.11421777621717 -9.11958e-03 4.50959e-04 SOSCF, nmicro = 15 @DF-RHF iter 26: -539.12434320536318 -1.01254e-02 2.94521e-04 SOSCF, nmicro = 15 @DF-RHF iter 27: -539.13385898579099 -9.51578e-03 3.62541e-04 SOSCF, nmicro = 15 @DF-RHF iter 28: -539.14971441298815 -1.58554e-02 4.25899e-04 SOSCF, nmicro = 15 @DF-RHF iter 29: -539.16993360514471 -2.02192e-02 2.60509e-04 SOSCF, nmicro = 15 @DF-RHF iter 30: -539.17361030709196 -3.67670e-03 6.00599e-04 SOSCF, nmicro = 15 @DF-RHF iter 31: -539.20598796900458 -3.23777e-02 2.04803e-04 SOSCF, nmicro = 15 @DF-RHF iter 32: -538.52709701205106 6.78891e-01 2.99396e-03 SOSCF, nmicro = 15 @DF-RHF iter 33: -538.03395025412942 4.93147e-01 3.44672e-03 SOSCF, nmicro = 15 @DF-RHF iter 34: -538.53235613550612 -4.98406e-01 1.79157e-03 SOSCF, nmicro = 15 @DF-RHF iter 35: -533.03998436769962 5.49237e+00 9.05493e-03 SOSCF, nmicro = 15 @DF-RHF iter 36: -535.72678248751413 -2.68680e+00 5.81937e-03 SOSCF, nmicro = 15 @DF-RHF iter 37: -533.67726223829550 2.04952e+00 6.42135e-03 SOSCF, nmicro = 15 @DF-RHF iter 38: -534.88343705013301 -1.20617e+00 4.12424e-03 SOSCF, nmicro = 15 @DF-RHF iter 39: -534.01562013877185 8.67817e-01 5.31698e-03 SOSCF, nmicro = 15 @DF-RHF iter 40: -534.23780267181735 -2.22183e-01 4.77710e-03 SOSCF, nmicro = 15 @DF-RHF iter 41: -535.43059546924292 -1.19279e+00 3.42072e-03 SOSCF, nmicro = 15 @DF-RHF iter 42: -535.31360843392520 1.16987e-01 3.82980e-03 SOSCF, nmicro = 15 @DF-RHF iter 43: -534.40122358211045 9.12385e-01 5.30777e-03 SOSCF, nmicro = 15 @DF-RHF iter 44: -536.02363138961255 -1.62241e+00 3.40991e-03 SOSCF, nmicro = 15 @DF-RHF iter 45: -535.58877780641762 4.34854e-01 4.02958e-03 SOSCF, nmicro = 15 @DF-RHF iter 46: -535.45082160158756 1.37956e-01 3.87480e-03 SOSCF, nmicro = 15 @DF-RHF iter 47: -530.22590295425459 5.22492e+00 1.03033e-02 SOSCF, nmicro = 15 @DF-RHF iter 48: -532.85100847913509 -2.62511e+00 7.20941e-03 DIIS @DF-RHF iter 49: -540.10055737410823 -7.24955e+00 2.58191e-03 SOSCF, nmicro = 15 @DF-RHF iter 50: -538.95581902415154 1.14474e+00 3.25339e-03 SOSCF, nmicro = 15 @DF-RHF iter 51: -538.42825713089439 5.27562e-01 2.53974e-03 SOSCF, nmicro = 15 @DF-RHF iter 52: -537.69811861276332 7.30139e-01 2.68866e-03 SOSCF, nmicro = 15 @DF-RHF iter 53: -538.15231500186394 -4.54196e-01 2.99575e-03 SOSCF, nmicro = 15 Did not take a SOSCF step, using normal convergence methods @DF-RHF iter 54: -517.39650998453862 2.07558e+01 1.44045e-02 DIIS @DF-RHF iter 55: -540.02508718332274 -2.26286e+01 2.84304e-03 DIIS @DF-RHF iter 56: -540.45506208552774 -4.29975e-01 7.63444e-04 SOSCF, nmicro = 11 @DF-RHF iter 57: -540.48942208343101 -3.43600e-02 2.50742e-05 SOSCF, nmicro = 11 @DF-RHF iter 58: -540.48955204080187 -1.29957e-04 3.46703e-07 SOSCF, nmicro = 11 @DF-RHF iter 59: -540.48955205658444 -1.57826e-08 4.39537e-11 SOSCF, nmicro = 9 @DF-RHF iter 60: -540.48955205658388 5.68434e-13 2.26445e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.643937 2A -15.643202 3A -15.628423 4A -11.444045 5A -11.284700 6A -7.589624 7A -5.438205 8A -5.437921 9A -5.437602 10A -2.132513 11A -2.132467 12A -2.131990 13A -2.131754 14A -2.131688 15A -1.384489 16A -1.248232 17A -1.242187 18A -0.990819 19A -0.894239 20A -0.828600 21A -0.793379 22A -0.758343 23A -0.716411 24A -0.713363 25A -0.662956 26A -0.644424 27A -0.595957 28A -0.575547 29A -0.479560 30A -0.443603 31A -0.260959 32A -0.258903 33A -0.246179 Virtual: 34A 0.036533 35A 0.061120 36A 0.063636 37A 0.087703 38A 0.089780 39A 0.095447 40A 0.097372 41A 0.105140 42A 0.110361 43A 0.135313 44A 0.154065 45A 0.160368 46A 0.166471 47A 0.181754 48A 0.186705 49A 0.191221 50A 0.202057 51A 0.212263 52A 0.222135 53A 0.240961 54A 0.246167 55A 0.249532 56A 0.260273 57A 0.269079 58A 0.277944 59A 0.282889 60A 0.285619 61A 0.292162 62A 0.297709 63A 0.304351 64A 0.308352 65A 0.316679 66A 0.319545 67A 0.323156 68A 0.332134 69A 0.338356 70A 0.349736 71A 0.353207 72A 0.364587 73A 0.374146 74A 0.384826 75A 0.389147 76A 0.401125 77A 0.403858 78A 0.416971 79A 0.426017 80A 0.433154 81A 0.435946 82A 0.443239 83A 0.445851 84A 0.454019 85A 0.460116 86A 0.465146 87A 0.482434 88A 0.490782 89A 0.499380 90A 0.505773 91A 0.511845 92A 0.518905 93A 0.523810 94A 0.539934 95A 0.544197 96A 0.552684 97A 0.556514 98A 0.563441 99A 0.567056 100A 0.571405 101A 0.589113 102A 0.591124 103A 0.603086 104A 0.607557 105A 0.612137 106A 0.631606 107A 0.648093 108A 0.660563 109A 0.673342 110A 0.681201 111A 0.692128 112A 0.700741 113A 0.713722 114A 0.737350 115A 0.752563 116A 0.755855 117A 0.762900 118A 0.781411 119A 0.788497 120A 0.798582 121A 0.825490 122A 0.842432 123A 0.857758 124A 0.863196 125A 0.886653 126A 0.910356 127A 0.923473 128A 0.933553 129A 0.940857 130A 0.954878 131A 0.958989 132A 0.971963 133A 0.975993 134A 1.000742 135A 1.016726 136A 1.034053 137A 1.059843 138A 1.069777 139A 1.076014 140A 1.094461 141A 1.120106 142A 1.132546 143A 1.147148 144A 1.161629 145A 1.164352 146A 1.199500 147A 1.201822 148A 1.223229 149A 1.243545 150A 1.293550 151A 1.299714 152A 1.321426 153A 1.336262 154A 1.356358 155A 1.368902 156A 1.388252 157A 1.410588 158A 1.425706 159A 1.436027 160A 1.501269 161A 1.523276 162A 1.538830 163A 1.543753 164A 1.571569 165A 1.590903 166A 1.606698 167A 1.656865 168A 1.663075 169A 1.710351 170A 1.745431 171A 1.763509 172A 1.801148 173A 1.835005 174A 1.844631 175A 1.863135 176A 1.908811 177A 1.938976 178A 1.944546 179A 1.950570 180A 1.974422 181A 1.981818 182A 2.009634 183A 2.035257 184A 2.049845 185A 2.062743 186A 2.066474 187A 2.087045 188A 2.112171 189A 2.136802 190A 2.145545 191A 2.177039 192A 2.192348 193A 2.206230 194A 2.270525 195A 2.290994 196A 2.339680 197A 2.353890 198A 2.376362 199A 2.401173 200A 2.418217 201A 2.445831 202A 2.480238 203A 2.510267 204A 2.518803 205A 2.565368 206A 2.587892 207A 2.628367 208A 2.697348 209A 2.725689 210A 2.737213 211A 2.788117 212A 2.806703 213A 2.814952 214A 2.840048 215A 2.873970 216A 2.900014 217A 2.922131 218A 2.982246 219A 2.997172 220A 3.029448 221A 3.053025 222A 3.065228 223A 3.078645 224A 3.129694 225A 3.159837 226A 3.197260 227A 3.265042 228A 3.292649 229A 3.326199 230A 3.360974 231A 3.377441 232A 3.396277 233A 3.417794 234A 3.449089 235A 3.463144 236A 3.483869 237A 3.520206 238A 3.526518 239A 3.589441 240A 3.593640 241A 3.635943 242A 3.639196 243A 3.650022 244A 3.658034 245A 3.673378 246A 3.692824 247A 3.706745 248A 3.732530 249A 3.740418 250A 3.757330 251A 3.778118 252A 3.817654 253A 3.838746 254A 3.843254 255A 3.893964 256A 3.911441 257A 3.952244 258A 4.032756 259A 4.082882 260A 4.169342 261A 4.201836 262A 4.335016 263A 4.374791 264A 4.408017 265A 4.490401 266A 4.535215 267A 4.538057 268A 4.566264 269A 4.581266 270A 4.608690 271A 4.753290 272A 4.849356 273A 4.865043 274A 4.913894 275A 5.076054 276A 5.121346 277A 5.148916 278A 5.165535 279A 5.233482 280A 5.269624 281A 5.280383 282A 5.339753 283A 5.373788 284A 5.394872 285A 5.423974 286A 5.455067 287A 5.463968 288A 5.498691 289A 5.548730 290A 5.655424 291A 5.664705 292A 5.677920 293A 5.682143 294A 5.721532 295A 5.779568 296A 5.811585 297A 5.866682 298A 5.922854 299A 5.989775 300A 6.080927 301A 6.086014 302A 6.185459 303A 6.423202 304A 6.442391 305A 6.664057 306A 6.727958 307A 23.678842 308A 24.467746 309A 33.570768 310A 33.711423 311A 34.038634 312A 35.444177 313A 35.495640 314A 35.696087 315A 43.848123 316A 118.885739 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.48955205658388 => Energetics <= Nuclear Repulsion Energy = 356.5670726168868896 One-Electron Energy = -1558.2208065392978824 Two-Electron Energy = 661.1641818658271177 Total Energy = -540.4895520565838751 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: 33.1044 Y: -29.4682 Z: -132.2808 Electronic Dipole Moment: [e a0] X: -34.2198 Y: 30.9969 Z: 136.6968 Dipole Moment: [e a0] X: -1.1155 Y: 1.5287 Z: 4.4160 Total: 4.8044 Dipole Moment: [D] X: -2.8353 Y: 3.8855 Z: 11.2244 Total: 12.2116 *** tstop() called on glados at Wed Oct 24 12:14:44 2018 Module time: user time = 541.59 seconds = 9.03 minutes system time = 334.66 seconds = 5.58 minutes total time = 877 seconds = 14.62 minutes Total time: user time = 2306.26 seconds = 38.44 minutes system time = 1008.55 seconds = 16.81 minutes total time = 3382 seconds = 56.37 minutes *** tstart() called on glados *** at Wed Oct 24 12:14:44 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4895520565838751 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4625818253946569 [Eh] Opposite-Spin Energy = -1.1858034172311736 [Eh] Correlation Energy = -1.6483852426258303 [Eh] Total Energy = -542.1379372992097387 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1541939417982189 [Eh] SCS Opposite-Spin Energy = -1.4229641006774083 [Eh] SCS Correlation Energy = -1.5771580424756273 [Eh] SCS Total Energy = -542.0667100990594918 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 12:14:54 2018 Module time: user time = 8.31 seconds = 0.14 minutes system time = 0.73 seconds = 0.01 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 2314.57 seconds = 38.58 minutes system time = 1009.28 seconds = 16.82 minutes total time = 3392 seconds = 56.53 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.13793729920974) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.026595859678 0.000000000000 0.000000000000 2 -542.137937299210 -69.867811049862 -69.867811049862 => Loading Basis Set <= Name: DEF2-SVP Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 2, 5, 8 entry N line 110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs atoms 14 entry I line 1687 (ECP: line 2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! R, E_int [kcal/mol]: 2.8 -69.867811 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 glados *** at Wed Oct 24 12:14:54 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = -1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.000000000000 0.513942000000 0.000000000000 12.000000000000 Gh(N) 0.628754000000 1.703580000000 0.000000000000 14.003074004780 Gh(H) 0.109407000000 2.571793000000 0.000000000000 1.007825032070 Gh(H) 1.638743000000 1.762759000000 0.000000000000 1.007825032070 Gh(N) -1.342220000000 0.473050000000 0.000000000000 14.003074004780 Gh(H) -1.890262000000 1.323784000000 0.000000000000 1.007825032070 Gh(H) -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 Gh(N) 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 Gh(H) 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 Gh(C) 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 Gh(H) 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 Gh(H) -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.09935 B = 0.01361 C = 0.01287 [cm^-1] Rotational constants: A = 2978.41847 B = 408.14890 C = 385.73853 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 13 13 13 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.700 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.2066 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4603864132E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 352.78655698181689 3.52787e+02 8.73489e-02 @DF-RHF iter 1: -54.73770163366839 -4.07524e+02 4.32351e-02 @DF-RHF iter 2: -256.79733361846377 -2.02060e+02 2.97740e-02 DIIS @DF-RHF iter 3: -294.67972575112100 -3.78824e+01 7.19656e-03 DIIS @DF-RHF iter 4: -296.71091607053000 -2.03119e+00 7.84702e-04 SOSCF, nmicro = 9 @DF-RHF iter 5: -296.74347173321769 -3.25557e-02 2.47470e-05 SOSCF, nmicro = 9 @DF-RHF iter 6: -296.74357786189790 -1.06129e-04 2.08716e-07 SOSCF, nmicro = 9 @DF-RHF iter 7: -296.74357787249835 -1.06004e-08 3.12604e-11 SOSCF, nmicro = 7 @DF-RHF iter 8: -296.74357787249886 -5.11591e-13 4.38018e-14 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -7.464625 2A -5.312809 3A -5.312808 4A -5.312807 5A -2.006707 6A -2.006705 7A -2.006705 8A -2.006702 9A -2.006701 10A -0.607679 11A -0.126069 12A -0.126056 13A -0.126031 Virtual: 14A 0.151875 15A 0.169645 16A 0.173134 17A 0.177515 18A 0.190617 19A 0.206456 20A 0.215897 21A 0.240981 22A 0.242123 23A 0.277762 24A 0.286352 25A 0.296806 26A 0.306159 27A 0.311870 28A 0.320368 29A 0.332670 30A 0.341126 31A 0.345109 32A 0.366989 33A 0.375449 34A 0.383554 35A 0.385955 36A 0.389850 37A 0.402676 38A 0.408854 39A 0.411920 40A 0.416900 41A 0.418893 42A 0.431975 43A 0.442460 44A 0.444073 45A 0.446362 46A 0.460779 47A 0.462930 48A 0.486298 49A 0.490791 50A 0.499325 51A 0.508868 52A 0.511859 53A 0.521160 54A 0.540523 55A 0.542468 56A 0.554600 57A 0.562793 58A 0.571724 59A 0.582352 60A 0.592625 61A 0.599296 62A 0.606475 63A 0.613551 64A 0.615358 65A 0.624296 66A 0.634496 67A 0.638899 68A 0.643061 69A 0.664544 70A 0.675585 71A 0.681357 72A 0.690325 73A 0.706861 74A 0.724461 75A 0.729183 76A 0.734704 77A 0.742049 78A 0.750535 79A 0.766686 80A 0.767703 81A 0.773473 82A 0.786650 83A 0.801124 84A 0.823034 85A 0.828763 86A 0.830548 87A 0.838012 88A 0.842177 89A 0.855486 90A 0.868852 91A 0.873157 92A 0.890733 93A 0.902242 94A 0.922426 95A 0.929703 96A 0.940912 97A 0.944274 98A 0.955257 99A 0.969372 100A 0.977132 101A 1.004242 102A 1.024307 103A 1.029437 104A 1.036605 105A 1.039748 106A 1.065198 107A 1.078802 108A 1.094472 109A 1.110592 110A 1.142507 111A 1.147453 112A 1.187525 113A 1.208056 114A 1.250217 115A 1.275158 116A 1.311756 117A 1.376527 118A 1.404118 119A 1.407207 120A 1.422456 121A 1.428127 122A 1.435483 123A 1.451947 124A 1.457717 125A 1.473427 126A 1.482072 127A 1.496536 128A 1.538167 129A 1.565266 130A 1.590093 131A 1.611527 132A 1.614725 133A 1.633071 134A 1.652853 135A 1.664912 136A 1.675490 137A 1.690566 138A 1.704799 139A 1.737912 140A 1.765430 141A 1.777396 142A 1.784103 143A 1.802856 144A 1.817076 145A 1.845822 146A 1.860240 147A 1.885001 148A 1.888130 149A 1.911804 150A 1.942794 151A 1.961566 152A 1.969533 153A 2.013918 154A 2.075244 155A 2.081462 156A 2.082337 157A 2.099285 158A 2.142220 159A 2.155458 160A 2.167596 161A 2.190437 162A 2.196662 163A 2.199197 164A 2.215787 165A 2.257771 166A 2.274623 167A 2.287140 168A 2.321405 169A 2.383480 170A 2.410311 171A 2.468660 172A 2.479561 173A 2.496283 174A 2.514120 175A 2.534291 176A 2.581864 177A 2.619216 178A 2.653727 179A 2.738264 180A 2.751881 181A 2.790883 182A 2.810303 183A 2.830007 184A 2.887960 185A 2.946051 186A 2.968687 187A 3.017641 188A 3.031861 189A 3.086110 190A 3.111599 191A 3.133602 192A 3.188349 193A 3.262404 194A 3.293590 195A 3.336246 196A 3.343101 197A 3.372161 198A 3.433238 199A 3.478769 200A 3.546262 201A 3.598697 202A 3.668521 203A 3.721829 204A 3.754206 205A 3.764803 206A 3.768795 207A 3.800315 208A 3.810300 209A 3.830658 210A 3.847434 211A 3.853289 212A 3.879462 213A 3.934136 214A 3.945630 215A 3.969721 216A 3.978081 217A 4.004932 218A 4.036919 219A 4.112717 220A 4.201725 221A 4.249897 222A 4.268331 223A 4.335265 224A 4.409342 225A 4.436772 226A 4.497647 227A 4.509302 228A 4.548211 229A 4.617761 230A 4.710061 231A 4.758173 232A 4.769189 233A 4.786784 234A 4.812977 235A 4.879121 236A 4.891150 237A 4.968505 238A 4.997727 239A 5.016377 240A 5.073111 241A 5.092019 242A 5.183653 243A 5.208963 244A 5.260378 245A 5.283502 246A 5.361007 247A 5.491591 248A 5.524378 249A 5.531994 250A 5.550050 251A 5.588239 252A 5.619326 253A 5.653704 254A 5.800773 255A 5.852661 256A 5.942548 257A 5.964220 258A 6.055235 259A 6.189514 260A 6.224932 261A 6.285149 262A 6.299865 263A 6.376384 264A 6.445832 265A 6.490041 266A 6.571790 267A 6.657302 268A 6.726843 269A 6.738905 270A 6.767558 271A 6.878121 272A 6.905390 273A 7.007410 274A 7.191091 275A 7.197316 276A 7.205699 277A 7.253320 278A 7.294284 279A 7.338065 280A 7.369407 281A 7.465938 282A 7.473661 283A 7.551157 284A 7.577812 285A 7.584436 286A 7.687663 287A 7.729620 288A 7.773317 289A 7.868279 290A 7.960941 291A 8.018560 292A 8.173641 293A 8.230066 294A 8.244199 295A 8.297750 296A 8.485607 297A 8.544331 298A 8.939955 299A 9.354799 300A 9.553142 301A 9.681748 302A 10.655526 303A 11.661688 304A 14.585583 305A 14.700649 306A 14.982205 307A 35.558891 308A 35.605899 309A 35.800032 310A 43.949143 311A 66.412546 312A 67.378430 313A 94.166001 314A 94.319450 315A 94.674120 316A 119.003739 Final Occupation by Irrep: A DOCC [ 13 ] Energy converged. @DF-RHF Final Energy: -296.74357787249886 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -524.6423530922590999 Two-Electron Energy = 227.8987752197602390 Total Energy = -296.7435778724988609 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: 33.1044 Y: -29.4682 Z: -137.0051 Electronic Dipole Moment: [e a0] X: -34.4287 Y: 30.6472 Z: 142.4852 Dipole Moment: [e a0] X: -1.3243 Y: 1.1790 Z: 5.4801 Total: 5.7598 Dipole Moment: [D] X: -3.3661 Y: 2.9968 Z: 13.9290 Total: 14.6400 *** tstop() called on glados at Wed Oct 24 12:15:57 2018 Module time: user time = 44.46 seconds = 0.74 minutes system time = 17.20 seconds = 0.29 minutes total time = 63 seconds = 1.05 minutes Total time: user time = 2359.45 seconds = 39.32 minutes system time = 1026.48 seconds = 17.11 minutes total time = 3455 seconds = 57.58 minutes *** tstart() called on glados *** at Wed Oct 24 12:15:57 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 13 13 303 303 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -296.7435778724988609 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2131878017482811 [Eh] Opposite-Spin Energy = -0.3848981792901732 [Eh] Correlation Energy = -0.5980859810384543 [Eh] Total Energy = -297.3416638535373409 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0710626005827604 [Eh] SCS Opposite-Spin Energy = -0.4618778151482079 [Eh] SCS Correlation Energy = -0.5329404157309683 [Eh] SCS Total Energy = -297.2765182882298518 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 12:16:04 2018 Module time: user time = 5.67 seconds = 0.09 minutes system time = 0.47 seconds = 0.01 minutes total time = 7 seconds = 0.12 minutes Total time: user time = 2365.12 seconds = 39.42 minutes system time = 1026.95 seconds = 17.12 minutes total time = 3462 seconds = 57.70 minutes N-Body: Complex Energy (fragments = (2,), basis = (1, 2): -297.34166385353734) N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2). *** tstart() called on glados *** at Wed Oct 24 12:16:04 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 Gh(I) 0.700723000000 -0.623756000000 -2.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.09935 B = 0.01361 C = 0.01287 [cm^-1] Rotational constants: A = 2978.41847 B = 408.14890 C = 385.73853 [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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 20 20 20 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.700 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.2066 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4603864132E-05. 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: -241.20041908475184 -2.41200e+02 1.39896e-02 @DF-RHF iter 1: -243.44448867773559 -2.24407e+00 2.15826e-03 @DF-RHF iter 2: -243.61546643040828 -1.70978e-01 9.86757e-04 DIIS @DF-RHF iter 3: -243.65602635902982 -4.05599e-02 1.79258e-04 DIIS @DF-RHF iter 4: -243.65858638092817 -2.56002e-03 5.78563e-05 SOSCF, nmicro = 9 @DF-RHF iter 5: -243.65883721405908 -2.50833e-04 1.71622e-07 SOSCF, nmicro = 10 @DF-RHF iter 6: -243.65883721744012 -3.38105e-09 9.45962e-12 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.789511 2A -15.789440 3A -15.787291 4A -11.595783 5A -11.440169 6A -1.535420 7A -1.400691 8A -1.387432 9A -1.143157 10A -1.042214 11A -0.977151 12A -0.938566 13A -0.861915 14A -0.859246 15A -0.826379 16A -0.797790 17A -0.745736 18A -0.727403 19A -0.622446 20A -0.593026 Virtual: 21A -0.081754 22A -0.063545 23A -0.056614 24A -0.049353 25A -0.026737 26A -0.021782 27A -0.018248 28A -0.013352 29A -0.007999 30A -0.000112 31A 0.009433 32A 0.036641 33A 0.046561 34A 0.050161 35A 0.054572 36A 0.060738 37A 0.071190 38A 0.075669 39A 0.079999 40A 0.088176 41A 0.095001 42A 0.106572 43A 0.113998 44A 0.126131 45A 0.135541 46A 0.136779 47A 0.143376 48A 0.150112 49A 0.158108 50A 0.167292 51A 0.170755 52A 0.176052 53A 0.184870 54A 0.191636 55A 0.196136 56A 0.202852 57A 0.209918 58A 0.220371 59A 0.224433 60A 0.230869 61A 0.234615 62A 0.241688 63A 0.256321 64A 0.265359 65A 0.268745 66A 0.281536 67A 0.282718 68A 0.294778 69A 0.298951 70A 0.304727 71A 0.312701 72A 0.320915 73A 0.325662 74A 0.329827 75A 0.338624 76A 0.343273 77A 0.354966 78A 0.362463 79A 0.370920 80A 0.381683 81A 0.393298 82A 0.411698 83A 0.412032 84A 0.418723 85A 0.422609 86A 0.435176 87A 0.438513 88A 0.445414 89A 0.456652 90A 0.464222 91A 0.469162 92A 0.477037 93A 0.485491 94A 0.499536 95A 0.524770 96A 0.531679 97A 0.542924 98A 0.557116 99A 0.563823 100A 0.568435 101A 0.579414 102A 0.619017 103A 0.624240 104A 0.631695 105A 0.651923 106A 0.660041 107A 0.667106 108A 0.674376 109A 0.695022 110A 0.703345 111A 0.704782 112A 0.715615 113A 0.725541 114A 0.736310 115A 0.749165 116A 0.758980 117A 0.776717 118A 0.794186 119A 0.804073 120A 0.808237 121A 0.827239 122A 0.841480 123A 0.843690 124A 0.866817 125A 0.882969 126A 0.901677 127A 0.925353 128A 0.942166 129A 0.952250 130A 0.971932 131A 0.979020 132A 0.998236 133A 1.026014 134A 1.027870 135A 1.048032 136A 1.062148 137A 1.068177 138A 1.089918 139A 1.130190 140A 1.189521 141A 1.217474 142A 1.235214 143A 1.261533 144A 1.289463 145A 1.318117 146A 1.391051 147A 1.400680 148A 1.408019 149A 1.436442 150A 1.462911 151A 1.507099 152A 1.553163 153A 1.619368 154A 1.631278 155A 1.651427 156A 1.694365 157A 1.735346 158A 1.744474 159A 1.803691 160A 1.833723 161A 1.853112 162A 1.863093 163A 1.875445 164A 1.877271 165A 1.883149 166A 1.889159 167A 1.907596 168A 1.908258 169A 1.920617 170A 1.940806 171A 1.948977 172A 1.976237 173A 1.994258 174A 2.007186 175A 2.026810 176A 2.039289 177A 2.061075 178A 2.077059 179A 2.082395 180A 2.152827 181A 2.171911 182A 2.183453 183A 2.202920 184A 2.219954 185A 2.228098 186A 2.247175 187A 2.252733 188A 2.265807 189A 2.300116 190A 2.321902 191A 2.331917 192A 2.346961 193A 2.363663 194A 2.404457 195A 2.420621 196A 2.455522 197A 2.473621 198A 2.488154 199A 2.557570 200A 2.586541 201A 2.593049 202A 2.641435 203A 2.667416 204A 2.675108 205A 2.701246 206A 2.737481 207A 2.756044 208A 2.793718 209A 2.836604 210A 2.861857 211A 2.887865 212A 2.912810 213A 2.922447 214A 2.940063 215A 2.989227 216A 3.016534 217A 3.054113 218A 3.129844 219A 3.151867 220A 3.182157 221A 3.218471 222A 3.233793 223A 3.256582 224A 3.272886 225A 3.301042 226A 3.315764 227A 3.347506 228A 3.377910 229A 3.378757 230A 3.444199 231A 3.476701 232A 3.496632 233A 3.504185 234A 3.542955 235A 3.567418 236A 3.586717 237A 3.634612 238A 3.675835 239A 3.694186 240A 3.756975 241A 3.786644 242A 3.873886 243A 3.919069 244A 4.018710 245A 4.043300 246A 4.174353 247A 4.214907 248A 4.254752 249A 4.280973 250A 4.337102 251A 4.380687 252A 4.391915 253A 4.415644 254A 4.433060 255A 4.460425 256A 4.603503 257A 4.697344 258A 4.719074 259A 4.762118 260A 4.960913 261A 4.994372 262A 5.005261 263A 5.080046 264A 5.121684 265A 5.130456 266A 5.187350 267A 5.226874 268A 5.246602 269A 5.269003 270A 5.298218 271A 5.311190 272A 5.344736 273A 5.396648 274A 5.500198 275A 5.520630 276A 5.528540 277A 5.533100 278A 5.576105 279A 5.618695 280A 5.658256 281A 5.715376 282A 5.773459 283A 5.837638 284A 5.925357 285A 5.932607 286A 6.030636 287A 6.268693 288A 6.296268 289A 6.514707 290A 6.575668 291A 10.062029 292A 10.072568 293A 10.073484 294A 10.090976 295A 10.093671 296A 10.108607 297A 10.138124 298A 10.168627 299A 10.204498 300A 10.427523 301A 12.576966 302A 12.583498 303A 12.643401 304A 12.672187 305A 12.679081 306A 17.094155 307A 23.521046 308A 24.315137 309A 33.424515 310A 33.560730 311A 33.880071 312A 84.066452 313A 84.121848 314A 84.346326 315A 88.319755 316A 289.052887 Final Occupation by Irrep: A DOCC [ 20 ] Energy converged. @DF-RHF Final Energy: -243.65883721744012 => Energetics <= Nuclear Repulsion Energy = 192.4430318843273540 One-Electron Energy = -702.4822039336194166 Two-Electron Energy = 266.3803348318519397 Total Energy = -243.6588372174401229 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: 0.5644 Z: -0.0010 Dipole Moment: [e a0] X: 0.0097 Y: 0.5644 Z: -0.0010 Total: 0.5645 Dipole Moment: [D] X: 0.0246 Y: 1.4345 Z: -0.0024 Total: 1.4347 *** tstop() called on glados at Wed Oct 24 12:16:56 2018 Module time: user time = 39.95 seconds = 0.67 minutes system time = 11.05 seconds = 0.18 minutes total time = 52 seconds = 0.87 minutes Total time: user time = 2405.08 seconds = 40.08 minutes system time = 1038.00 seconds = 17.30 minutes total time = 3514 seconds = 58.57 minutes *** tstart() called on glados *** at Wed Oct 24 12:16:56 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 20 20 296 296 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -243.6588372174401229 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2374061639874740 [Eh] Opposite-Spin Energy = -0.7879949176867709 [Eh] Correlation Energy = -1.0254010816742449 [Eh] Total Energy = -244.6842382991143552 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0791353879958247 [Eh] SCS Opposite-Spin Energy = -0.9455939012241250 [Eh] SCS Correlation Energy = -1.0247292892199498 [Eh] SCS Total Energy = -244.6835665066600711 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 12:17:04 2018 Module time: user time = 6.35 seconds = 0.11 minutes system time = 0.53 seconds = 0.01 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 2411.43 seconds = 40.19 minutes system time = 1038.53 seconds = 17.31 minutes total time = 3522 seconds = 58.70 minutes N-Body: Complex Energy (fragments = (1,), basis = (1, 2): -244.68423829911436) ==> 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 glados *** at Wed Oct 24 12:17:04 2018 => Loading Basis Set <= Name: ANONYMOUS3BFB3AA6 Role: ORBITAL Keyword: BASIS atoms 1, 10 entry C line 134 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 2, 5, 8 entry N line 171 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 3-4, 6-7, 9, 11-13 entry H line 14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs atoms 14 entry I line 2345 (ECP: line 3646) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RHF Reference 1 Threads, 953 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.000000000000 0.513942000000 0.000000000000 12.000000000000 N 0.628754000000 1.703580000000 0.000000000000 14.003074004780 H 0.109407000000 2.571793000000 0.000000000000 1.007825032070 H 1.638743000000 1.762759000000 0.000000000000 1.007825032070 N -1.342220000000 0.473050000000 0.000000000000 14.003074004780 H -1.890262000000 1.323784000000 0.000000000000 1.007825032070 H -1.839824000000 -0.407373000000 0.000000000000 1.007825032070 N 0.700723000000 -0.623756000000 0.000000000000 14.003074004780 H 1.712010000000 -0.555355000000 0.000000000000 1.007825032070 C 0.085273000000 -1.957243000000 0.000000000000 12.000000000000 H 0.892679000000 -2.697454000000 0.000000000000 1.007825032070 H -0.522596000000 -2.104233000000 0.905528000000 1.007825032070 H -0.522596000000 -2.104233000000 -0.905528000000 1.007825032070 I 0.700723000000 -0.623756000000 -2.900000000000 126.904472681000 Running in c1 symmetry. Rotational constants: A = 0.09935 B = 0.01361 C = 0.01287 [cm^-1] Rotational constants: A = 2978.41847 B = 408.14890 C = 385.73853 [MHz] Nuclear repulsion = 352.310904357548225 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: ANONYMOUS3BFB3AA6 Blend: DEF2-TZVPD Number of shells: 124 Number of basis function: 316 Number of Cartesian functions: 356 Spherical Harmonics?: true Max angular momentum: 3 Core potential: ANONYMOUS3BFB3AA6 Number of shells: 4 Number of ECP primitives: 29 Number of ECP core electrons: 28 Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 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-tzvp-jkfit.gbs atoms 2, 5, 8 entry N line 263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-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-tzvp-jkfit.gbs atoms 14 entry I line 4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 316 316 0 0 0 0 ------------------------------------------------------- Total 316 316 33 33 33 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 0.700 [GiB]; user supplied 0.698 [GiB]. Turning off in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory (MB): 715 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 3.2066 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVP-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 1.4603864132E-05. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: 76.41025897977612 7.64103e+01 8.47948e-02 @DF-RHF iter 1: -329.90909641741501 -4.06319e+02 3.46647e-02 @DF-RHF iter 2: -132.61057881305766 1.97299e+02 5.12309e-02 DIIS @DF-RHF iter 3: -409.96919820669109 -2.77359e+02 5.43301e-02 DIIS @DF-RHF iter 4: -468.84940308086607 -5.88802e+01 4.12652e-02 DIIS @DF-RHF iter 5: -535.15798694865816 -6.63086e+01 1.28005e-02 DIIS @DF-RHF iter 6: -536.96355897682076 -1.80557e+00 7.04976e-03 DIIS @DF-RHF iter 7: -539.67946234029273 -2.71590e+00 4.28857e-03 SOSCF, nmicro = 15 @DF-RHF iter 8: -536.12326276005706 3.55620e+00 5.00578e-03 SOSCF, nmicro = 15 @DF-RHF iter 9: -533.52560195575961 2.59766e+00 8.74480e-03 SOSCF, nmicro = 15 @DF-RHF iter 10: -532.05028219007477 1.47532e+00 7.32921e-03 SOSCF, nmicro = 15 @DF-RHF iter 11: -532.93442630123195 -8.84144e-01 5.57178e-03 SOSCF, nmicro = 15 @DF-RHF iter 12: -531.39924083559299 1.53519e+00 6.76372e-03 SOSCF, nmicro = 15 @DF-RHF iter 13: -532.84543133329305 -1.44619e+00 4.85133e-03 SOSCF, nmicro = 15 Did not take a SOSCF step, using normal convergence methods @DF-RHF iter 14: -341.28017972241275 1.91565e+02 8.88062e-02 DIIS @DF-RHF iter 15: -539.68265104610794 -1.98402e+02 4.29015e-03 DIIS @DF-RHF iter 16: -540.42857698416424 -7.45926e-01 1.05278e-03 SOSCF, nmicro = 11 @DF-RHF iter 17: -540.49819933544700 -6.96224e-02 5.90482e-05 SOSCF, nmicro = 11 @DF-RHF iter 18: -540.49900646612014 -8.07131e-04 2.55813e-06 SOSCF, nmicro = 11 @DF-RHF iter 19: -540.49900720392202 -7.37802e-07 1.96864e-09 SOSCF, nmicro = 11 @DF-RHF iter 20: -540.49900720392372 -1.70530e-12 2.44116e-13 SOSCF, nmicro = conv ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.645937 2A -15.645048 3A -15.631148 4A -11.446233 5A -11.286973 6A -7.589144 7A -5.437705 8A -5.437464 9A -5.437086 10A -2.131958 11A -2.131928 12A -2.131424 13A -2.131205 14A -2.131139 15A -1.386204 16A -1.249743 17A -1.244008 18A -0.992508 19A -0.895993 20A -0.830401 21A -0.795154 22A -0.753208 23A -0.718207 24A -0.715174 25A -0.666529 26A -0.646323 27A -0.597229 28A -0.577359 29A -0.481148 30A -0.443568 31A -0.259032 32A -0.257617 33A -0.249236 Virtual: 34A 0.035591 35A 0.060801 36A 0.063433 37A 0.088470 38A 0.089296 39A 0.095236 40A 0.097414 41A 0.104385 42A 0.109239 43A 0.133795 44A 0.153130 45A 0.159457 46A 0.165655 47A 0.180504 48A 0.185797 49A 0.190113 50A 0.200792 51A 0.211516 52A 0.220829 53A 0.239596 54A 0.243812 55A 0.248186 56A 0.258834 57A 0.267840 58A 0.275367 59A 0.284183 60A 0.285271 61A 0.291693 62A 0.296872 63A 0.304959 64A 0.306833 65A 0.315772 66A 0.318647 67A 0.322341 68A 0.331278 69A 0.337428 70A 0.348563 71A 0.351016 72A 0.362721 73A 0.372352 74A 0.383106 75A 0.387273 76A 0.399012 77A 0.402765 78A 0.415846 79A 0.424462 80A 0.431742 81A 0.435071 82A 0.442319 83A 0.444457 84A 0.453274 85A 0.457154 86A 0.463108 87A 0.481051 88A 0.490111 89A 0.496595 90A 0.504353 91A 0.511305 92A 0.516565 93A 0.518656 94A 0.538645 95A 0.542575 96A 0.551881 97A 0.554326 98A 0.561929 99A 0.565770 100A 0.570174 101A 0.587087 102A 0.589766 103A 0.600873 104A 0.605310 105A 0.610631 106A 0.627534 107A 0.646149 108A 0.658135 109A 0.670070 110A 0.675475 111A 0.692967 112A 0.696518 113A 0.708237 114A 0.732952 115A 0.749305 116A 0.751221 117A 0.757717 118A 0.778184 119A 0.787118 120A 0.796007 121A 0.819926 122A 0.840655 123A 0.855122 124A 0.861601 125A 0.885256 126A 0.909175 127A 0.920520 128A 0.932288 129A 0.938942 130A 0.950821 131A 0.957096 132A 0.968453 133A 0.971109 134A 0.994869 135A 1.011947 136A 1.031018 137A 1.059792 138A 1.067729 139A 1.072758 140A 1.095826 141A 1.117514 142A 1.132007 143A 1.146511 144A 1.159396 145A 1.163812 146A 1.196835 147A 1.198954 148A 1.217896 149A 1.240146 150A 1.290284 151A 1.294794 152A 1.317805 153A 1.330193 154A 1.349490 155A 1.366131 156A 1.387329 157A 1.404219 158A 1.417922 159A 1.432436 160A 1.494690 161A 1.509781 162A 1.536430 163A 1.541296 164A 1.559680 165A 1.584813 166A 1.598784 167A 1.652184 168A 1.655777 169A 1.699439 170A 1.734143 171A 1.759995 172A 1.797442 173A 1.818324 174A 1.840362 175A 1.867029 176A 1.904513 177A 1.929819 178A 1.942509 179A 1.949659 180A 1.969471 181A 1.979648 182A 2.008557 183A 2.034935 184A 2.047120 185A 2.060649 186A 2.062834 187A 2.081820 188A 2.100948 189A 2.129175 190A 2.141998 191A 2.174524 192A 2.185922 193A 2.203164 194A 2.266719 195A 2.288079 196A 2.336921 197A 2.349811 198A 2.367570 199A 2.393597 200A 2.411438 201A 2.438372 202A 2.476679 203A 2.501045 204A 2.508849 205A 2.562953 206A 2.584027 207A 2.625771 208A 2.694672 209A 2.721167 210A 2.734003 211A 2.784055 212A 2.804639 213A 2.812218 214A 2.834541 215A 2.870910 216A 2.896638 217A 2.911984 218A 2.979700 219A 2.991280 220A 3.024793 221A 3.050643 222A 3.063551 223A 3.076781 224A 3.125970 225A 3.155357 226A 3.194334 227A 3.261597 228A 3.289894 229A 3.323557 230A 3.357380 231A 3.375129 232A 3.393963 233A 3.412311 234A 3.446001 235A 3.460954 236A 3.482609 237A 3.519562 238A 3.524296 239A 3.582924 240A 3.587797 241A 3.633492 242A 3.638486 243A 3.645396 244A 3.655466 245A 3.669559 246A 3.690273 247A 3.704120 248A 3.719990 249A 3.736351 250A 3.739873 251A 3.771033 252A 3.808198 253A 3.827697 254A 3.846598 255A 3.882913 256A 3.909154 257A 3.943537 258A 4.026055 259A 4.076207 260A 4.165794 261A 4.197021 262A 4.332142 263A 4.369585 264A 4.405326 265A 4.487286 266A 4.531925 267A 4.536625 268A 4.565185 269A 4.578545 270A 4.606462 271A 4.749641 272A 4.847166 273A 4.863158 274A 4.913010 275A 5.057382 276A 5.115621 277A 5.145720 278A 5.153666 279A 5.231132 280A 5.266879 281A 5.277335 282A 5.336499 283A 5.371718 284A 5.392433 285A 5.419727 286A 5.452075 287A 5.460555 288A 5.494710 289A 5.545862 290A 5.652560 291A 5.662041 292A 5.675571 293A 5.679085 294A 5.718984 295A 5.771492 296A 5.806700 297A 5.863730 298A 5.920495 299A 5.986387 300A 6.075532 301A 6.082842 302A 6.182602 303A 6.419979 304A 6.440144 305A 6.661372 306A 6.724916 307A 23.673630 308A 24.464374 309A 33.567046 310A 33.706763 311A 34.034108 312A 35.434598 313A 35.481525 314A 35.675638 315A 43.824790 316A 118.879926 Final Occupation by Irrep: A DOCC [ 33 ] Energy converged. @DF-RHF Final Energy: -540.49900720392372 => Energetics <= Nuclear Repulsion Energy = 352.3109043575482247 One-Electron Energy = -1549.6737594530413844 Two-Electron Energy = 656.8638478915694350 Total Energy = -540.4990072039237248 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: 33.1044 Y: -29.4682 Z: -137.0051 Electronic Dipole Moment: [e a0] X: -34.2175 Y: 31.0049 Z: 141.5728 Dipole Moment: [e a0] X: -1.1131 Y: 1.5367 Z: 4.5677 Total: 4.9461 Dipole Moment: [D] X: -2.8293 Y: 3.9058 Z: 11.6099 Total: 12.5718 *** tstop() called on glados at Wed Oct 24 12:20:44 2018 Module time: user time = 143.32 seconds = 2.39 minutes system time = 75.93 seconds = 1.27 minutes total time = 220 seconds = 3.67 minutes Total time: user time = 2554.76 seconds = 42.58 minutes system time = 1114.46 seconds = 18.57 minutes total time = 3742 seconds = 62.37 minutes *** tstart() called on glados *** at Wed Oct 24 12:20:44 2018 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (ANONYMOUS3BFB3AA6 AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1, 10 entry C line 211 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs atoms 2, 5, 8 entry N line 266 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-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-tzvpd-ri.gbs atoms 14 entry I line 3638 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpd-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory RMP2 Wavefunction, 1 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- => Auxiliary Basis Set <= Basis Set: (ANONYMOUS3BFB3AA6 AUX) Blend: DEF2-TZVPD-RI Number of shells: 252 Number of basis function: 852 Number of Cartesian functions: 1067 Spherical Harmonics?: true Max angular momentum: 5 -------------------------------------------------------- NBF = 316, NAUX = 852 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 0 33 33 283 283 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -540.4990072039237248 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.4609421084272838 [Eh] Opposite-Spin Energy = -1.1837473384336821 [Eh] Correlation Energy = -1.6446894468609659 [Eh] Total Energy = -542.1436966507847046 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1536473694757612 [Eh] SCS Opposite-Spin Energy = -1.4204968061204184 [Eh] SCS Correlation Energy = -1.5741441755961796 [Eh] SCS Total Energy = -542.0731513795199135 [Eh] ----------------------------------------------------------- *** tstop() called on glados at Wed Oct 24 12:20:54 2018 Module time: user time = 8.28 seconds = 0.14 minutes system time = 0.72 seconds = 0.01 minutes total time = 10 seconds = 0.17 minutes Total time: user time = 2563.04 seconds = 42.72 minutes system time = 1115.18 seconds = 18.59 minutes total time = 3752 seconds = 62.53 minutes N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2): -542.14369665078470) ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy [Eh] I.E. [kcal/mol] Delta [kcal/mol] 1 -542.025902152652 0.000000000000 0.000000000000 2 -542.143696650785 -73.917166626177 -73.917166626177 => 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 -73.917167 CP-corrected interaction energies R [Ang] E_int [kcal/mol] ----------------------------------------------------- 2.0 81.198080 2.1 43.194224 2.2 12.476107 2.3 -11.810270 2.4 -30.688768 2.5 -45.138823 2.6 -56.021820 2.7 -64.064959 2.8 -69.867811 2.9 -73.917167 Psi4 stopped on: Wednesday, 24 October 2018 12:20PM Psi4 wall time for execution: 1:02:31.92 *** Psi4 exiting successfully. Buy a developer a beer!