-----------------------------------------------------------------------
          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: Tuesday, 12 March 2019 03:30PM

    Process ID: 17490
    Host:       g5
    PSIDATADIR: /home/mirna.damergi1/yes/envs/p4env/share/psi4
    Memory:     500.0 MiB
    Threads:    4
    
  ==> Input File <==

--------------------------------------------------------------------------
#  mguan and i, R is distance variable for Rvals
memory 1000 mb

molecule dimer {
1 1
 C1      0.000000    0.513942    0.000000
 N2      0.628754    1.703580    0.000000
 H3      0.109407    2.571793    0.000000
 H4      1.638743    1.762759    0.000000
 N5     -1.342220    0.473050    0.000000
 H6     -1.890262    1.323784    0.000000
 H7     -1.839824   -0.407373    0.000000
 N8      0.700723   -0.623756    0.000000
 H9      1.712010   -0.555355    0.000000
 C10     0.085273   -1.957243    0.000000
 H11     0.892679   -2.697454    0.000000
 H12    -0.522596   -2.104233    0.905528
 H13    -0.522596   -2.104233   -0.905528
--
-1 1
 i   H4   R   N2   180.0   C1   0.0
}


# set the scan variable of R above, ex: distance, manually/automatically assign
# ----------------------------------------------------------------
def frange(start, stop, step):    ## do not change the section of def frange
	i = start
	while i < stop:
		yield i
		i += step
# ----------------------------------------------------------------
# Rvals=[2.5, 3.0, 4.0]           ## manually assign the variable, ex: distance at 2.5, 3.0 and 4.0 anstrom
Rvals=[]
for j in frange(2.0, 6.0, 0.1):   ##  automatically assign the variable; the endpoint will not be performed
	Rvals.append(round(j,2))  ##  decimal is 2



 
# basis set
# ----------------------------------------------------------------
##set basis <basisset>
basis {

   assign H   def2-tzvppd
   assign Li  def2-tzvppd
   assign Be  def2-tzvppd
   assign C   def2-tzvppd
   assign N   def2-tzvppd
   assign O   def2-tzvppd
   assign F   def2-tzvppd

   assign Na  def2-tzvppd
   assign Mg  def2-tzvppd
   assign P   def2-tzvppd
   assign S   def2-tzvppd
   assign Cl  def2-tzvppd

   assign K   def2-tzvppd
   assign Ca  def2-tzvppd
   assign Br  def2-tzvppd
   assign I   def2-tzvppd

}


set guess sad
set scf_type df 
set maxiter 500 
set basis_guess def2-svp
set 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 g5
*** at Tue Mar 12 15:30:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7583637234E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96902862066556   -3.09690e+01   2.69350e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -170.48569256933871   -1.39517e+02   2.78238e-01 
   @DF-RHF iter   2:  -290.03146256363425   -1.19546e+02   1.54367e-01 DIIS
   @DF-RHF iter   3:  -295.26263141659371   -5.23117e+00   3.18130e-02 DIIS
   @DF-RHF iter   4:  -296.68327475291881   -1.42064e+00   7.57371e-03 DIIS
   @DF-RHF iter   5:  -296.72463313610592   -4.13584e-02   1.34690e-03 DIIS
   @DF-RHF iter   6:  -296.72687586652972   -2.24273e-03   1.66896e-04 DIIS
   @DF-RHF iter   7:  -296.72693869531150   -6.28288e-05   2.53673e-05 DIIS
   @DF-RHF iter   8:  -296.72694197691760   -3.28161e-06   5.20946e-06 DIIS
   @DF-RHF iter   9:  -296.72694209414948   -1.17232e-07   6.25122e-07 DIIS
   @DF-RHF iter  10:  -296.72694209619647   -2.04699e-09   1.75357e-07 DIIS
   @DF-RHF iter  11:  -296.72694209631720   -1.20735e-10   2.89476e-08 DIIS
   @DF-RHF iter  12:  -296.72694209632198   -4.77485e-12   4.58425e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.438214     2Ap    -5.286746     3Ap    -5.286546  
       1App   -5.286447     4Ap    -1.980274     5Ap    -1.980235  
       2App   -1.980148     3App   -1.979940     6Ap    -1.979926  
       7Ap    -0.584729     4App   -0.106226     8Ap    -0.105945  
       9Ap    -0.105232  

    Virtual:                                                              

      10Ap     0.189699    11Ap     0.241783    12Ap     0.295960  
       5App    0.327561    13Ap     0.338202    14Ap     0.352769  
      15Ap     0.420195    16Ap     0.447387    17Ap     0.479474  
       6App    0.514342    18Ap     0.525313    19Ap     0.586711  
       7App    0.624072    20Ap     0.632613    21Ap     0.645141  
      22Ap     0.710576    23Ap     0.724047     8App    0.727207  
      24Ap     0.781586    25Ap     0.804100     9App    0.809777  
      10App    0.833596    26Ap     0.843573    27Ap     0.858185  
      28Ap     0.877472    11App    0.889160    12App    0.895368  
      29Ap     0.907424    30Ap     0.912863    31Ap     0.969941  
      13App    0.990820    32Ap     1.048227    33Ap     1.102564  
      34Ap     1.116562    35Ap     1.188853    36Ap     1.248026  
      37Ap     1.290685    38Ap     1.356944    39Ap     1.398710  
      14App    1.617596    40Ap     1.691658    41Ap     1.760272  
      42Ap     1.835579    43Ap     1.887357    44Ap     1.910895  
      45Ap     1.967008    46Ap     1.988951    15App    2.043338  
      47Ap     2.069971    16App    2.132261    48Ap     2.186636  
      49Ap     2.213048    17App    2.228106    18App    2.247940  
      50Ap     2.276712    19App    2.277904    20App    2.354978  
      51Ap     2.364714    21App    2.400247    52Ap     2.411115  
      53Ap     2.431664    54Ap     2.492832    22App    2.510413  
      55Ap     2.515549    56Ap     2.560927    23App    2.579798  
      57Ap     2.701080    58Ap     2.749516    59Ap     2.807039  
      24App    2.809684    60Ap     2.823315    25App    2.962246  
      61Ap     2.976035    26App    2.986045    62Ap     3.058537  
      63Ap     3.089638    64Ap     3.189831    27App    3.227246  
      65Ap     3.273704    66Ap     3.323330    67Ap     3.331592  
      68Ap     3.390935    69Ap     3.466989    70Ap     3.546134  
      28App    3.548229    71Ap     3.624738    72Ap     3.704990  
      73Ap     3.998640    29App    4.023625    30App    4.073789  
      31App    4.125073    32App    4.161821    33App    4.177824  
      34App    4.265941    35App    4.344100    74Ap     4.375328  
      75Ap     4.455045    36App    4.473972    76Ap     4.479359  
      37App    4.499183    77Ap     4.567894    78Ap     4.728940  
      79Ap     4.893622    80Ap     4.994977    81Ap     5.095007  
      82Ap     5.154553    38App    5.267768    83Ap     5.300800  
      84Ap     5.527068    85Ap     5.951496    86Ap     6.279745  
      87Ap     6.357315    88Ap     6.423992    89Ap     6.477483  
      39App   19.433607    90Ap    19.478780    91Ap    19.566610  
      92Ap    19.652749    93Ap    19.768408    94Ap    26.812196  
      95Ap    26.931629    96Ap    27.090546    97Ap    56.778549  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72694209632198

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2526652095992858
    Two-Electron Energy =                 228.5257231132773086
    Total Energy =                       -296.7269420963219773


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Unable to find file 180, defaulting to SAD guess.

  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3396265391E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73139356984757   -2.96731e+02   1.14623e-03 
   @DF-RHF iter   1:  -296.74241627050918   -1.10227e-02   1.56540e-04 
   @DF-RHF iter   2:  -296.74343087840481   -1.01461e-03   4.95765e-05 DIIS
   @DF-RHF iter   3:  -296.74356911180735   -1.38233e-04   1.43404e-05 DIIS
   @DF-RHF iter   4:  -296.74357379316814   -4.68136e-06   4.47168e-06 DIIS
   @DF-RHF iter   5:  -296.74357448860343   -6.95435e-07   1.00774e-06 DIIS
   @DF-RHF iter   6:  -296.74357453053267   -4.19292e-08   4.82143e-07 DIIS
   @DF-RHF iter   7:  -296.74357453956873   -9.03606e-09   6.08579e-08 DIIS
   @DF-RHF iter   8:  -296.74357453982077   -2.52044e-10   1.05964e-08 DIIS
   @DF-RHF iter   9:  -296.74357453982321   -2.44427e-12   2.62993e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464594     2Ap    -5.312779     1App   -5.312778  
       3Ap    -5.312777     4Ap    -2.006680     5Ap    -2.006679  
       2App   -2.006678     6Ap    -2.006672     3App   -2.006672  
       7Ap    -0.607664     4App   -0.126062     8Ap    -0.126037  
       9Ap    -0.126020  

    Virtual:                                                              

      10Ap     0.129901    11Ap     0.157983    12Ap     0.174478  
       5App    0.182429    13Ap     0.186777    14Ap     0.199270  
       6App    0.218948    15Ap     0.219167    16Ap     0.242406  
      17Ap     0.256907    18Ap     0.266121     7App    0.281077  
      19Ap     0.290869     8App    0.301405    20Ap     0.304748  
      21Ap     0.322168    22Ap     0.331840     9App    0.333638  
      23Ap     0.343397    10App    0.347735    24Ap     0.353375  
      11App    0.367155    25Ap     0.373573    26Ap     0.375849  
      27Ap     0.391638    12App    0.395172    28Ap     0.400048  
      29Ap     0.412563    30Ap     0.422842    13App    0.439538  
      31Ap     0.439641    14App    0.442114    32Ap     0.445566  
      15App    0.455320    33Ap     0.472064    34Ap     0.478929  
      35Ap     0.485566    16App    0.498090    36Ap     0.504480  
      17App    0.506715    37Ap     0.509974    38Ap     0.525630  
      39Ap     0.546425    18App    0.552646    19App    0.556318  
      40Ap     0.557475    41Ap     0.569674    20App    0.574827  
      42Ap     0.576976    43Ap     0.595742    21App    0.600964  
      44Ap     0.614172    45Ap     0.621372    22App    0.630619  
      46Ap     0.631672    47Ap     0.644939    48Ap     0.662362  
      23App    0.665206    49Ap     0.671490    50Ap     0.687565  
      51Ap     0.689868    52Ap     0.694951    24App    0.704928  
      53Ap     0.707559    25App    0.720390    54Ap     0.724913  
      26App    0.736399    27App    0.753549    55Ap     0.758909  
      56Ap     0.776269    28App    0.790030    29App    0.796636  
      57Ap     0.798376    58Ap     0.825612    59Ap     0.831892  
      60Ap     0.840520    30App    0.844805    61Ap     0.860475  
      62Ap     0.870826    31App    0.873719    63Ap     0.875211  
      64Ap     0.882741    65Ap     0.912025    66Ap     0.917881  
      32App    0.917975    67Ap     0.936788    33App    0.943950  
      68Ap     0.970149    69Ap     1.005970    70Ap     1.016209  
      34App    1.029836    35App    1.035519    71Ap     1.047023  
      72Ap     1.065410    73Ap     1.078165    74Ap     1.102217  
      75Ap     1.143737    76Ap     1.148176    36App    1.150132  
      77Ap     1.199165    78Ap     1.227342    79Ap     1.309802  
      80Ap     1.313288    81Ap     1.345554    37App    1.351331  
      38App    1.366399    39App    1.384752    82Ap     1.391880  
      83Ap     1.395644    40App    1.400008    84Ap     1.404451  
      85Ap     1.412974    41App    1.425775    86Ap     1.442051  
      42App    1.443756    87Ap     1.448083    88Ap     1.478374  
      43App    1.489529    89Ap     1.503574    44App    1.515785  
      90Ap     1.519560    91Ap     1.522090    45App    1.551960  
      92Ap     1.562966    93Ap     1.583250    46App    1.584138  
      94Ap     1.606346    95Ap     1.623910    96Ap     1.633159  
      47App    1.646378    48App    1.652638    97Ap     1.662476  
      98Ap     1.672944    49App    1.681114    99Ap     1.694290  
     100Ap     1.703150   101Ap     1.727911    50App    1.730059  
     102Ap     1.740850    51App    1.751135   103Ap     1.753477  
      52App    1.769595   104Ap     1.779480   105Ap     1.800634  
      53App    1.805523   106Ap     1.829862   107Ap     1.840520  
      54App    1.851733   108Ap     1.866391   109Ap     1.896621  
     110Ap     1.912557    55App    1.929933   111Ap     1.930717  
     112Ap     1.951040   113Ap     1.963538   114Ap     1.991181  
      56App    2.007510    57App    2.040528   115Ap     2.049048  
     116Ap     2.053860    58App    2.054505   117Ap     2.088807  
      59App    2.097700   118Ap     2.118703   119Ap     2.167213  
     120Ap     2.177889    60App    2.191328   121Ap     2.226860  
     122Ap     2.254099    61App    2.267890   123Ap     2.304456  
      62App    2.337229   124Ap     2.424392   125Ap     2.433854  
      63App    2.501669   126Ap     2.518273    64App    2.538728  
     127Ap     2.548388   128Ap     2.605841   129Ap     2.623532  
     130Ap     2.640844   131Ap     2.729428    65App    2.734339  
     132Ap     2.780364    66App    2.801660   133Ap     2.909421  
     134Ap     2.934247   135Ap     3.024611   136Ap     3.070815  
     137Ap     3.182504   138Ap     3.231210   139Ap     3.291091  
     140Ap     3.374124   141Ap     3.395674   142Ap     3.613079  
     143Ap     3.656779    67App    3.729666    68App    3.749575  
     144Ap     3.752947    69App    3.756669   145Ap     3.788993  
      70App    3.797459   146Ap     3.806365    71App    3.812163  
      72App    3.860002   147Ap     3.867021    73App    3.942853  
     148Ap     3.947788    74App    3.968592    75App    3.993023  
     149Ap     4.022313    76App    4.038755   150Ap     4.043297  
     151Ap     4.063666    77App    4.080480    78App    4.126216  
      79App    4.133709   152Ap     4.158080   153Ap     4.177602  
     154Ap     4.196858   155Ap     4.251518    80App    4.286811  
     156Ap     4.296701   157Ap     4.327359   158Ap     4.339398  
     159Ap     4.360729    81App    4.366064    82App    4.444581  
     160Ap     4.452777    83App    4.481503   161Ap     4.515294  
     162Ap     4.516960    84App    4.519190   163Ap     4.563303  
      85App    4.595040   164Ap     4.638971   165Ap     4.676574  
      86App    4.697840   166Ap     4.716785    87App    4.720712  
     167Ap     4.738044    88App    4.744126    89App    4.767374  
     168Ap     4.783421    90App    4.810789   169Ap     4.816862  
     170Ap     4.836197    91App    4.841957   171Ap     4.848223  
     172Ap     4.879961   173Ap     4.890162    92App    4.896099  
      93App    4.904976    94App    4.953233   174Ap     4.954064  
      95App    4.961771   175Ap     4.979308    96App    4.979715  
      97App    4.991747   176Ap     5.000561    98App    5.010503  
     177Ap     5.011215   178Ap     5.031179    99App    5.044277  
     179Ap     5.055804   180Ap     5.078140   181Ap     5.112184  
     100App    5.123974   101App    5.173471   182Ap     5.177399  
     183Ap     5.195468   102App    5.243840   184Ap     5.267105  
     185Ap     5.280957   186Ap     5.284161   187Ap     5.334529  
     103App    5.345294   188Ap     5.356255   189Ap     5.396713  
     190Ap     5.426969   191Ap     5.468215   192Ap     5.502926  
     193Ap     5.540350   104App    5.542965   194Ap     5.579407  
     195Ap     5.598810   196Ap     5.670706   197Ap     5.708484  
     198Ap     5.767517   199Ap     5.856589   200Ap     5.916099  
     201Ap     5.929746   202Ap     5.995843   105App    6.028338  
     203Ap     6.045565   106App    6.147147   204Ap     6.187560  
     205Ap     6.270496   206Ap     6.289259   107App    6.298664  
     108App    6.386520   207Ap     6.428589   109App    6.447228  
     110App    6.534194   111App    6.540457   208Ap     6.545945  
     112App    6.597564   209Ap     6.642791   113App    6.687205  
     210Ap     6.689514   114App    6.844441   211Ap     6.847478  
     212Ap     6.869933   115App    6.871391   213Ap     7.004230  
     214Ap     7.051479   116App    7.127681   215Ap     7.181916  
     216Ap     7.219801   117App    7.285560   118App    7.391476  
     217Ap     7.393557   119App    7.411900   120App    7.453037  
     121App    7.504607   122App    7.507421   218Ap     7.535640  
     123App    7.603371   124App    7.667085   219Ap     7.680216  
     220Ap     7.749069   125App    7.819241   221Ap     7.919561  
     126App    7.947125   222Ap     8.003319   223Ap     8.024772  
     224Ap     8.140133   225Ap     8.179247   226Ap     8.271269  
     227Ap     8.412370   228Ap     8.468902   229Ap     8.790805  
     230Ap     8.811488   231Ap     8.916776   232Ap     8.949488  
     233Ap     9.062425   234Ap     9.497727   235Ap     9.579111  
     236Ap     9.597612   237Ap     9.675256   238Ap     9.917415  
     239Ap     9.920078   240Ap    11.534758   241Ap    11.750231  
     242Ap    15.016472   243Ap    15.093884   244Ap    15.443299  
     127App   35.509528   245Ap    35.554612   246Ap    35.784734  
     247Ap    44.108172   248Ap    67.455246   249Ap    67.619100  
     250Ap    94.780311   251Ap    94.880770   252Ap    95.342546  
     253Ap   119.044723  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357453982321

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429596602617949
    Two-Electron Energy =                 227.8993851204385805
    Total Energy =                       -296.7435745398232143



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:   171.7439      Y:    88.8051      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -178.6139      Y:   -92.3584      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.8700      Y:    -3.5533      Z:     0.0000     Total:     7.7345

  Dipole Moment: [D]
     X:   -17.4618      Y:    -9.0315      Z:     0.0000     Total:    19.6591


*** tstop() called on g5 at Tue Mar 12 15:31:04 2019
Module time:
	user time   =      60.70 seconds =       1.01 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =      60.70 seconds =       1.01 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:31:04 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435745398232143 [Eh]
	 Singles Energy            =      -0.0000000000000090 [Eh]
	 Same-Spin Energy          =      -0.2130303355301972 [Eh]
	 Opposite-Spin Energy      =      -0.3847248970212395 [Eh]
	 Correlation Energy        =      -0.5977552325514457 [Eh]
	 Total Energy              =    -297.3413297723746496 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710101118433991 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4616698764254874 [Eh]
	 SCS Correlation Energy    =      -0.5326799882688954 [Eh]
	 SCS Total Energy          =    -297.2762545280921245 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:31:08 2019
Module time:
	user time   =      12.89 seconds =       0.21 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =      73.59 seconds =       1.23 minutes
	system time =       1.29 seconds =       0.02 minutes
	total time  =         38 seconds =       0.63 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34132977237465)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:31:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7583637234E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08488538213481   -2.41085e+02   8.33358e-02 
   @DF-RHF iter   1:  -243.22986462229753   -2.14498e+00   1.03498e-02 
   @DF-RHF iter   2:  -243.36133935261901   -1.31475e-01   4.27754e-03 DIIS
   @DF-RHF iter   3:  -243.38527246827005   -2.39331e-02   1.01852e-03 DIIS
   @DF-RHF iter   4:  -243.38754139497206   -2.26893e-03   2.53672e-04 DIIS
   @DF-RHF iter   5:  -243.38769132660104   -1.49932e-04   9.29872e-05 DIIS
   @DF-RHF iter   6:  -243.38771634128847   -2.50147e-05   2.11505e-05 DIIS
   @DF-RHF iter   7:  -243.38771759856371   -1.25728e-06   5.96794e-06 DIIS
   @DF-RHF iter   8:  -243.38771768761319   -8.90495e-08   1.58166e-06 DIIS
   @DF-RHF iter   9:  -243.38771769432171   -6.70852e-09   4.49143e-07 DIIS
   @DF-RHF iter  10:  -243.38771769490978   -5.88074e-10   1.56620e-07 DIIS
   @DF-RHF iter  11:  -243.38771769497649   -6.67058e-11   4.53699e-08 DIIS
   @DF-RHF iter  12:  -243.38771769498305   -6.56541e-12   1.70946e-08 DIIS
   @DF-RHF iter  13:  -243.38771769498413   -1.08002e-12   5.97109e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793952     2Ap   -15.792201     3Ap   -15.792157  
       4Ap   -11.601169     5Ap   -11.447541     6Ap    -1.525521  
       7Ap    -1.389899     8Ap    -1.375804     9Ap    -1.136122  
      10Ap    -1.037934    11Ap    -0.980019    12Ap    -0.940737  
      13Ap    -0.865228    14Ap    -0.861668     1App   -0.827992  
      15Ap    -0.801318     2App   -0.746814    16Ap    -0.727930  
       3App   -0.623880     4App   -0.594424  

    Virtual:                                                              

      17Ap    -0.025657     5App    0.005985    18Ap     0.011263  
      19Ap     0.026303    20Ap     0.041911    21Ap     0.075528  
      22Ap     0.101667    23Ap     0.108632     6App    0.114566  
       7App    0.125005    24Ap     0.133191    25Ap     0.154356  
      26Ap     0.204936    27Ap     0.218364    28Ap     0.312060  
      29Ap     0.329453    30Ap     0.347809    31Ap     0.377904  
       8App    0.470430    32Ap     0.496350    33Ap     0.521176  
       9App    0.534371    34Ap     0.542443    35Ap     0.555017  
      36Ap     0.572049    37Ap     0.696381    38Ap     0.702827  
      10App    0.723469    39Ap     0.723994    40Ap     0.743251  
      41Ap     0.777525    11App    0.807360    42Ap     0.815389  
      12App    0.834118    43Ap     0.855782    44Ap     0.870424  
      45Ap     0.903558    13App    0.906414    46Ap     0.925348  
      14App    0.932679    15App    0.945230    47Ap     0.946680  
      48Ap     0.982122    49Ap     1.017662    16App    1.045212  
      50Ap     1.046268    51Ap     1.085048    52Ap     1.120580  
      53Ap     1.161479    54Ap     1.186565    17App    1.220137  
      55Ap     1.287931    18App    1.295396    56Ap     1.308048  
      19App    1.317869    20App    1.380426    21App    1.405545  
      57Ap     1.410210    58Ap     1.446060    59Ap     1.522392  
      22App    1.618315    23App    1.666780    60Ap     1.750413  
      61Ap     1.812272    24App    1.851013    62Ap     1.886062  
      25App    1.893384    63Ap     1.938818    26App    1.943780  
      64Ap     1.956962    65Ap     1.981433    66Ap     2.009776  
      67Ap     2.058767    27App    2.066257    68Ap     2.106652  
      69Ap     2.164482    70Ap     2.192440    71Ap     2.290401  
      72Ap     2.335398    28App    2.423645    73Ap     2.432783  
      74Ap     2.448952    75Ap     2.517543    76Ap     2.567450  
      29App    2.597232    77Ap     2.647362    30App    2.655820  
      31App    2.691266    32App    2.778495    78Ap     2.804473  
      33App    2.929855    34App    2.973356    79Ap     3.071035  
      35App    3.115780    80Ap     3.139480    81Ap     3.168515  
      82Ap     3.189883    83Ap     3.269325    84Ap     3.352187  
      85Ap     3.410819    86Ap     3.428411    87Ap     3.812151  
      88Ap     3.877865    36App    7.680419    89Ap     7.702254  
      90Ap     7.769921    91Ap     9.190845    37App   10.108133  
      92Ap    10.110946    38App   10.118339    93Ap    10.144778  
      94Ap    10.411955    39App   53.905134    95Ap    53.998516  
      96Ap    54.275205    97Ap   128.498845  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38771769498413

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9368792176786656
    Two-Electron Energy =                 266.1061296383671788
    Total Energy =                       -243.3877176949841328


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3396265391E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52186903388474   -2.43522e+02   1.33867e-02 
   @DF-RHF iter   1:  -243.66286226008492   -1.40993e-01   4.22462e-04 
   @DF-RHF iter   2:  -243.66378068021851   -9.18420e-04   7.45138e-05 DIIS
   @DF-RHF iter   3:  -243.66384264473353   -6.19645e-05   2.74623e-05 DIIS
   @DF-RHF iter   4:  -243.66385191494246   -9.27021e-06   6.94596e-06 DIIS
   @DF-RHF iter   5:  -243.66385282636799   -9.11426e-07   1.78794e-06 DIIS
   @DF-RHF iter   6:  -243.66385287515598   -4.87880e-08   6.60926e-07 DIIS
   @DF-RHF iter   7:  -243.66385288343074   -8.27475e-09   1.33976e-07 DIIS
   @DF-RHF iter   8:  -243.66385288376048   -3.29749e-10   5.37595e-08 DIIS
   @DF-RHF iter   9:  -243.66385288381412   -5.36318e-11   1.28390e-08 DIIS
   @DF-RHF iter  10:  -243.66385288381923   -5.11591e-12   5.16424e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789488     2Ap   -15.789399     3Ap   -15.787160  
       4Ap   -11.595691     5Ap   -11.440104     6Ap    -1.535168  
       7Ap    -1.400435     8Ap    -1.387106     9Ap    -1.142950  
      10Ap    -1.041968    11Ap    -0.976934    12Ap    -0.938303  
      13Ap    -0.861669    14Ap    -0.858940     1App   -0.826210  
      15Ap    -0.797567     2App   -0.745520    16Ap    -0.727170  
       3App   -0.622233     4App   -0.592831  

    Virtual:                                                              

      17Ap    -0.083951    18Ap    -0.062507    19Ap    -0.056993  
       5App   -0.051569    20Ap    -0.035281    21Ap    -0.029652  
      22Ap    -0.010606     6App   -0.008960    23Ap    -0.002728  
      24Ap     0.013720     7App    0.019724    25Ap     0.032965  
      26Ap     0.044185     8App    0.045058    27Ap     0.055902  
       9App    0.063425    28Ap     0.071250    10App    0.074966  
      29Ap     0.078360    30Ap     0.084212    11App    0.086451  
      31Ap     0.096628    12App    0.108638    32Ap     0.117176  
      33Ap     0.122588    13App    0.131207    34Ap     0.133613  
      35Ap     0.137934    14App    0.150924    36Ap     0.156643  
      37Ap     0.159369    38Ap     0.177936    39Ap     0.178107  
      15App    0.184922    40Ap     0.195025    16App    0.199728  
      41Ap     0.205774    42Ap     0.208196    17App    0.216068  
      43Ap     0.218941    44Ap     0.231095    45Ap     0.239475  
      18App    0.243674    46Ap     0.252627    19App    0.263212  
      47Ap     0.272787    48Ap     0.276387    49Ap     0.289609  
      50Ap     0.302994    20App    0.304536    51Ap     0.315503  
      21App    0.319581    52Ap     0.321300    22App    0.331448  
      53Ap     0.345700    23App    0.349034    54Ap     0.349909  
      55Ap     0.369328    56Ap     0.372020    57Ap     0.383169  
      24App    0.389451    58Ap     0.409497    59Ap     0.421031  
      25App    0.426501    60Ap     0.426836    61Ap     0.429283  
      62Ap     0.437393    26App    0.441724    63Ap     0.447668  
      64Ap     0.462296    65Ap     0.478818    27App    0.479069  
      66Ap     0.497861    67Ap     0.503074    68Ap     0.516326  
      28App    0.530996    69Ap     0.532091    29App    0.548704  
      70Ap     0.554976    30App    0.559597    71Ap     0.573119  
      31App    0.582431    72Ap     0.596315    32App    0.599041  
      33App    0.616665    73Ap     0.625275    74Ap     0.636424  
      34App    0.653455    75Ap     0.659710    76Ap     0.671956  
      35App    0.690799    77Ap     0.700010    78Ap     0.706044  
      79Ap     0.740665    36App    0.741177    80Ap     0.754265  
      81Ap     0.760349    82Ap     0.772102    37App    0.780903  
      83Ap     0.784997    38App    0.797713    84Ap     0.799836  
      85Ap     0.818343    86Ap     0.827697    87Ap     0.852211  
      88Ap     0.878157    89Ap     0.898611    90Ap     0.922159  
      39App    0.931189    91Ap     0.957482    92Ap     0.966124  
      40App    0.967654    93Ap     0.986451    41App    1.004731  
      94Ap     1.018628    95Ap     1.031061    96Ap     1.038876  
      97Ap     1.054804    42App    1.061016    43App    1.066385  
      98Ap     1.091711    44App    1.093608    45App    1.127731  
      99Ap     1.130901   100Ap     1.158068    46App    1.181477  
     101Ap     1.187859    47App    1.208723   102Ap     1.222085  
      48App    1.249130   103Ap     1.287726    49App    1.292913  
     104Ap     1.294866   105Ap     1.319223   106Ap     1.344369  
     107Ap     1.364647    50App    1.374083   108Ap     1.378004  
     109Ap     1.395568   110Ap     1.426311   111Ap     1.459316  
     112Ap     1.465214    51App    1.506290   113Ap     1.514700  
     114Ap     1.548241    52App    1.560154   115Ap     1.583580  
     116Ap     1.613774   117Ap     1.619015    53App    1.638534  
     118Ap     1.642403    54App    1.677530   119Ap     1.680933  
      55App    1.721282   120Ap     1.730337    56App    1.820931  
      57App    1.829892   121Ap     1.838911    58App    1.847398  
     122Ap     1.849971    59App    1.850746   123Ap     1.874679  
     124Ap     1.883075   125Ap     1.898667    60App    1.899686  
      61App    1.927874   126Ap     1.945883   127Ap     1.952506  
     128Ap     1.971216   129Ap     2.006060   130Ap     2.032430  
     131Ap     2.055278    62App    2.079530   132Ap     2.095969  
      63App    2.159290   133Ap     2.169050    64App    2.180861  
     134Ap     2.208803    65App    2.227270   135Ap     2.234290  
     136Ap     2.280118   137Ap     2.323755   138Ap     2.384726  
     139Ap     2.416046   140Ap     2.442979   141Ap     2.480132  
     142Ap     2.535342    66App    2.574120    67App    2.626238  
     143Ap     2.646391    68App    2.695536   144Ap     2.700871  
     145Ap     2.795392   146Ap     2.806987   147Ap     2.859114  
      69App    2.885947   148Ap     2.939343   149Ap     2.953380  
     150Ap     2.977413   151Ap     2.991614    70App    2.992552  
      71App    3.010641   152Ap     3.045380   153Ap     3.073812  
      72App    3.078833   154Ap     3.085645    73App    3.142019  
      74App    3.158642   155Ap     3.179603    75App    3.187538  
     156Ap     3.214546   157Ap     3.263473    76App    3.284234  
     158Ap     3.284856   159Ap     3.287881    77App    3.300399  
      78App    3.306321    79App    3.332394   160Ap     3.335244  
     161Ap     3.360421    80App    3.368808   162Ap     3.402420  
     163Ap     3.433436   164Ap     3.467692    81App    3.487560  
     165Ap     3.506522    82App    3.542088   166Ap     3.564062  
     167Ap     3.586935    83App    3.616727   168Ap     3.623969  
      84App    3.633857   169Ap     3.646877    85App    3.660578  
     170Ap     3.691871   171Ap     3.723880    86App    3.741748  
     172Ap     3.795750    87App    3.825035   173Ap     3.870269  
     174Ap     3.882894    88App    3.907877   175Ap     3.940782  
     176Ap     3.948901    89App    3.953467    90App    4.021804  
      91App    4.043981   177Ap     4.054344   178Ap     4.087293  
     179Ap     4.123988    92App    4.128326   180Ap     4.160598  
      93App    4.181894    94App    4.207515    95App    4.220999  
     181Ap     4.222412   182Ap     4.235838    96App    4.241389  
     183Ap     4.253604    97App    4.290675   184Ap     4.293496  
      98App    4.350505   185Ap     4.356123   186Ap     4.366472  
      99App    4.390095   187Ap     4.395508   188Ap     4.429940  
     189Ap     4.447957   100App    4.456901   190Ap     4.486456  
     191Ap     4.514332   192Ap     4.557645   193Ap     4.579273  
     194Ap     4.600961   195Ap     4.614719   196Ap     4.644328  
     101App    4.671315   197Ap     4.730277   198Ap     4.836799  
     199Ap     4.885079   200Ap     4.921070   201Ap     4.947113  
     102App    4.981042   103App    4.989834   202Ap     5.000665  
     104App    5.018181   203Ap     5.025986   204Ap     5.042645  
     105App    5.046953   106App    5.092218   205Ap     5.146578  
     107App    5.147200   108App    5.202750   206Ap     5.263227  
     109App    5.273072   207Ap     5.279159   208Ap     5.345310  
     209Ap     5.388917   110App    5.398015   111App    5.402887  
     210Ap     5.462671   211Ap     5.504535   112App    5.516762  
     212Ap     5.560335   113App    5.571785   213Ap     5.580177  
     114App    5.614235   214Ap     5.638290   215Ap     5.679227  
     115App    5.750938   216Ap     5.788755   116App    5.799531  
     217Ap     5.824012   117App    5.851696   118App    5.867466  
     218Ap     5.890332   219Ap     5.948859   220Ap     5.994165  
     119App    6.016409   221Ap     6.040510   120App    6.088483  
     222Ap     6.109787   223Ap     6.153715   224Ap     6.190138  
     225Ap     6.330472   226Ap     6.443585   227Ap     6.605774  
     228Ap     6.744925   229Ap     6.844054   230Ap     6.991436  
     231Ap     7.068643   232Ap     7.141299   233Ap     7.187534  
     234Ap     7.323835   121App    9.995600   235Ap    10.042123  
     122App   10.042634   123App   10.048005   236Ap    10.048022  
     237Ap    10.069041   124App   10.098789   238Ap    10.127729  
     239Ap    10.197489   240Ap    10.428161   125App   12.524579  
     241Ap    12.553905   126App   12.571576   242Ap    12.651473  
     243Ap    12.874528   244Ap    17.230913   245Ap    24.423286  
     246Ap    24.739148   247Ap    34.039757   248Ap    34.097159  
     249Ap    34.552940   127App   83.986400   250Ap    84.039040  
     251Ap    84.301863   252Ap    88.495285   253Ap   289.171241  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66385288381923

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5000724034581481
    Two-Electron Energy =                 266.3931876353115626
    Total Energy =                       -243.6638528838192315



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:     0.0112      Y:     0.5631      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0112      Y:     0.5631      Z:     0.0000     Total:     0.5632

  Dipole Moment: [D]
     X:     0.0285      Y:     1.4312      Z:     0.0000     Total:     1.4315


*** tstop() called on g5 at Tue Mar 12 15:31:31 2019
Module time:
	user time   =      61.62 seconds =       1.03 minutes
	system time =       0.84 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     135.22 seconds =       2.25 minutes
	system time =       2.13 seconds =       0.04 minutes
	total time  =         61 seconds =       1.02 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:31:31 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6638528838192315 [Eh]
	 Singles Energy            =      -0.0000000000001081 [Eh]
	 Same-Spin Energy          =      -0.2393317551567641 [Eh]
	 Opposite-Spin Energy      =      -0.8069406057276515 [Eh]
	 Correlation Energy        =      -1.0462723608845237 [Eh]
	 Total Energy              =    -244.7101252447037609 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797772517189213 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9683287268731817 [Eh]
	 SCS Correlation Energy    =      -1.0481059785922111 [Eh]
	 SCS Total Energy          =    -244.7119588624114499 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:31:35 2019
Module time:
	user time   =      13.45 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     148.68 seconds =       2.48 minutes
	system time =       2.62 seconds =       0.04 minutes
	total time  =         65 seconds =       1.08 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71012524470376)

   ==> 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 g5
*** at Tue Mar 12 15:31:35 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =  326.917214910037330

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7583637234E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.45071624904585   -2.88451e+02   2.66417e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -427.54566714339455   -1.39095e+02   2.57809e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -405.88644661060954    2.16592e+01   2.29649e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -493.06551794919648   -8.71791e+01   1.38384e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -444.30102318563519    4.87645e+01   1.13161e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -518.09966630980125   -7.37986e+01   7.87311e-02 DIIS
   @DF-RHF iter   6:  -533.05740344673097   -1.49577e+01   4.70679e-02 DIIS
   @DF-RHF iter   7:  -539.86953614294112   -6.81213e+00   1.55440e-02 DIIS
   @DF-RHF iter   8:  -540.21232811492848   -3.42792e-01   4.24249e-03 DIIS
   @DF-RHF iter   9:  -540.23103375256312   -1.87056e-02   1.39957e-03 DIIS
   @DF-RHF iter  10:  -540.23353866557704   -2.50491e-03   8.58115e-04 DIIS
   @DF-RHF iter  11:  -540.23452052098833   -9.81855e-04   4.60033e-04 DIIS
   @DF-RHF iter  12:  -540.23496381279438   -4.43292e-04   9.88544e-05 DIIS
   @DF-RHF iter  13:  -540.23499104090467   -2.72281e-05   3.48433e-05 DIIS
   @DF-RHF iter  14:  -540.23499567639396   -4.63549e-06   1.49808e-05 DIIS
   @DF-RHF iter  15:  -540.23499643570312   -7.59309e-07   5.00381e-06 DIIS
   @DF-RHF iter  16:  -540.23499653241947   -9.67163e-08   1.29600e-06 DIIS
   @DF-RHF iter  17:  -540.23499653869703   -6.27756e-09   3.16887e-07 DIIS
   @DF-RHF iter  18:  -540.23499653907140   -3.74371e-10   1.22491e-07 DIIS
   @DF-RHF iter  19:  -540.23499653913564   -6.42331e-11   3.15466e-08 DIIS
   @DF-RHF iter  20:  -540.23499653914030   -4.66116e-12   8.97722e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.659686     2Ap   -15.641804     3Ap   -15.601302  
       4Ap   -11.446604     5Ap   -11.329544     6Ap    -7.595099  
       7Ap    -5.444952     8Ap    -5.443328     1App   -5.442524  
       9Ap    -2.139247    10Ap    -2.138513     2App   -2.137658  
       3App   -2.136318    11Ap    -2.136254    12Ap    -1.375318  
      13Ap    -1.246126    14Ap    -1.215836    15Ap    -1.003750  
      16Ap    -0.896722    17Ap    -0.835336    18Ap    -0.785563  
      19Ap    -0.767991    20Ap    -0.726075     4App   -0.690388  
      21Ap    -0.680605    22Ap    -0.660761     5App   -0.614042  
      23Ap    -0.607081     6App   -0.478784     7App   -0.437912  
      24Ap    -0.272166    25Ap    -0.265425     8App   -0.261315  

    Virtual:                                                              

      26Ap     0.113780    27Ap     0.146865     9App    0.153136  
      28Ap     0.178546    29Ap     0.198394    30Ap     0.221324  
      10App    0.224487    31Ap     0.242041    32Ap     0.308998  
      33Ap     0.345142    34Ap     0.395278    35Ap     0.458473  
      36Ap     0.469258    37Ap     0.506188    38Ap     0.562834  
      11App    0.590967    39Ap     0.625344    40Ap     0.641640  
      41Ap     0.654482    12App    0.654936    13App    0.689164  
      42Ap     0.691863    43Ap     0.693087    44Ap     0.693740  
      14App    0.711007    15App    0.732724    45Ap     0.735300  
      46Ap     0.763368    47Ap     0.795121    48Ap     0.811969  
      49Ap     0.835594    16App    0.836684    50Ap     0.863021  
      51Ap     0.880720    52Ap     0.905670    17App    0.957312  
      53Ap     0.976767    54Ap     0.999649    18App    1.013551  
      55Ap     1.074888    19App    1.081693    56Ap     1.086618  
      57Ap     1.135971    58Ap     1.198047    59Ap     1.257571  
      60Ap     1.316213    20App    1.348330    61Ap     1.362099  
      21App    1.422004    62Ap     1.457965    22App    1.481899  
      23App    1.534133    63Ap     1.554951    24App    1.560269  
      64Ap     1.587873    65Ap     1.650150    25App    1.730517  
      26App    1.802401    66Ap     1.880833    67Ap     1.977741  
      27App    1.979011    68Ap     2.013895    28App    2.026841  
      69Ap     2.061888    70Ap     2.100144    29App    2.102844  
      71Ap     2.117285    72Ap     2.152359    30App    2.196904  
      73Ap     2.197490    74Ap     2.253262    75Ap     2.303294  
      76Ap     2.342076    77Ap     2.437059    78Ap     2.468303  
      31App    2.548934    79Ap     2.562052    80Ap     2.607711  
      81Ap     2.653280    82Ap     2.711058    32App    2.750244  
      83Ap     2.792269    33App    2.801759    34App    2.845533  
      35App    2.921178    84Ap     2.928079    36App    3.072796  
      37App    3.128782    85Ap     3.198432    38App    3.241656  
      86Ap     3.269985    87Ap     3.310475    88Ap     3.359053  
      89Ap     3.414786    90Ap     3.502448    91Ap     3.569425  
      92Ap     3.575013    93Ap     3.969112    94Ap     4.030828  
      39App   19.277952    95Ap    19.330783    96Ap    19.490332  
      97Ap    56.623131  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23499653914030

   => Energetics <=

    Nuclear Repulsion Energy =            326.9172149100373304
    One-Electron Energy =               -1498.0763641677053783
    Two-Electron Energy =                 630.9241527185278073
    Total Energy =                       -540.2349965391402975


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.635318592493     1.879745766181     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14849  B =      0.00768  C =      0.00732 [cm^-1]
  Rotational constants: A =   4451.68127  B =    230.37469  C =    219.35366 [MHz]
  Nuclear repulsion =  326.917214910037330

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3396265391E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37411255204211   -5.40374e+02   1.34600e-02 
   @DF-RHF iter   1:  -540.52384443832136   -1.49732e-01   4.44303e-04 
   @DF-RHF iter   2:  -540.52534352673081   -1.49909e-03   8.98977e-05 DIIS
   @DF-RHF iter   3:  -540.52546928306799   -1.25756e-04   3.85466e-05 DIIS
   @DF-RHF iter   4:  -540.52548841718647   -1.91341e-05   9.96694e-06 DIIS
   @DF-RHF iter   5:  -540.52549113764644   -2.72046e-06   3.31529e-06 DIIS
   @DF-RHF iter   6:  -540.52549133033733   -1.92691e-07   1.02331e-06 DIIS
   @DF-RHF iter   7:  -540.52549136082052   -3.04832e-08   2.44590e-07 DIIS
   @DF-RHF iter   8:  -540.52549136209814   -1.27761e-09   9.23138e-08 DIIS
   @DF-RHF iter   9:  -540.52549136233313   -2.34991e-10   2.86479e-08 DIIS
   @DF-RHF iter  10:  -540.52549136235552   -2.23963e-11   1.08648e-08 DIIS
   @DF-RHF iter  11:  -540.52549136235848   -2.95586e-12   2.97431e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.654634     2Ap   -15.640241     3Ap   -15.598953  
       4Ap   -11.441532     5Ap   -11.321188     6Ap    -7.610822  
       7Ap    -5.459447     8Ap    -5.459122     1App   -5.458748  
       9Ap    -2.154015    10Ap    -2.153562     2App   -2.153121  
       3App   -2.152850    11Ap    -2.152838    12Ap    -1.385451  
      13Ap    -1.257262    14Ap    -1.227444    15Ap    -1.010644  
      16Ap    -0.900713    17Ap    -0.833993    18Ap    -0.783519  
      19Ap    -0.776688    20Ap    -0.722947     4App   -0.688775  
      21Ap    -0.682403    22Ap    -0.656887     5App   -0.611540  
      23Ap    -0.605365     6App   -0.476860     7App   -0.437233  
      24Ap    -0.284350    25Ap    -0.278260     8App   -0.274142  

    Virtual:                                                              

      26Ap     0.029313    27Ap     0.052081    28Ap     0.076121  
       9App    0.083686    29Ap     0.085725    30Ap     0.092090  
      31Ap     0.097745    10App    0.116518    32Ap     0.124284  
      11App    0.128121    33Ap     0.132891    34Ap     0.155786  
      35Ap     0.164509    12App    0.165278    36Ap     0.182404  
      13App    0.189433    14App    0.207956    37Ap     0.208690  
      38Ap     0.215732    15App    0.216347    39Ap     0.226933  
      16App    0.243535    40Ap     0.243920    41Ap     0.249593  
      42Ap     0.264854    17App    0.267225    43Ap     0.268322  
      44Ap     0.283410    45Ap     0.287238    46Ap     0.292130  
      18App    0.295618    47Ap     0.309680    48Ap     0.320686  
      19App    0.321720    49Ap     0.325851    20App    0.336700  
      50Ap     0.342309    51Ap     0.349729    21App    0.353698  
      52Ap     0.360252    53Ap     0.373007    22App    0.376646  
      54Ap     0.387517    55Ap     0.395677    56Ap     0.409516  
      57Ap     0.416267    23App    0.420180    58Ap     0.424737  
      24App    0.426512    25App    0.440916    26App    0.447028  
      59Ap     0.449344    60Ap     0.458760    61Ap     0.465211  
      62Ap     0.471793    27App    0.473095    63Ap     0.480187  
      64Ap     0.495992    28App    0.504667    65Ap     0.513703  
      66Ap     0.530927    67Ap     0.535264    68Ap     0.542464  
      69Ap     0.546491    29App    0.550048    70Ap     0.559433  
      71Ap     0.565539    30App    0.571839    31App    0.574937  
      72Ap     0.583145    73Ap     0.591727    74Ap     0.600758  
      32App    0.606445    75Ap     0.628803    76Ap     0.651999  
      33App    0.662204    34App    0.671919    77Ap     0.675963  
      78Ap     0.697461    79Ap     0.700598    35App    0.709454  
      36App    0.729977    80Ap     0.735385    81Ap     0.739932  
      37App    0.750175    82Ap     0.751725    83Ap     0.767273  
      84Ap     0.820701    85Ap     0.824464    38App    0.828353  
      86Ap     0.863334    39App    0.863764    87Ap     0.877745  
      88Ap     0.890925    89Ap     0.894302    90Ap     0.907334  
      40App    0.917942    91Ap     0.929080    41App    0.935354  
      92Ap     0.952792    93Ap     0.972510    94Ap     1.003924  
      95Ap     1.030337    96Ap     1.052210    42App    1.054734  
      97Ap     1.085333    98Ap     1.092844    43App    1.093347  
      99Ap     1.114950    44App    1.120591   100Ap     1.137825  
     101Ap     1.154264    45App    1.172120   102Ap     1.174458  
     103Ap     1.187672    46App    1.194281   104Ap     1.211058  
     105Ap     1.215721    47App    1.218656    48App    1.224732  
      49App    1.249158    50App    1.254650   106Ap     1.254982  
     107Ap     1.264856   108Ap     1.272569   109Ap     1.283998  
      51App    1.295203   110Ap     1.304721   111Ap     1.334031  
      52App    1.344515   112Ap     1.359793    53App    1.371421  
     113Ap     1.376619    54App    1.424314   114Ap     1.428438  
      55App    1.443901   115Ap     1.445490   116Ap     1.460903  
      56App    1.512952   117Ap     1.514380   118Ap     1.520404  
     119Ap     1.543497   120Ap     1.561724    57App    1.577458  
     121Ap     1.601430   122Ap     1.627062   123Ap     1.646396  
      58App    1.650662   124Ap     1.680967   125Ap     1.708592  
     126Ap     1.725432    59App    1.726153   127Ap     1.754698  
     128Ap     1.757260   129Ap     1.762042    60App    1.772592  
     130Ap     1.817809   131Ap     1.845836    61App    1.849147  
      62App    1.861913    63App    1.891091   132Ap     1.904302  
      64App    1.944228   133Ap     1.961937   134Ap     2.004106  
      65App    2.005107    66App    2.041594   135Ap     2.042842  
     136Ap     2.065765   137Ap     2.110604   138Ap     2.134038  
     139Ap     2.143759    67App    2.144055   140Ap     2.157899  
     141Ap     2.211187   142Ap     2.289461    68App    2.306580  
     143Ap     2.407919   144Ap     2.456211   145Ap     2.514204  
     146Ap     2.546106   147Ap     2.563596   148Ap     2.639950  
     149Ap     2.681428    69App    2.718474    70App    2.779280  
     150Ap     2.780437    71App    2.834605   151Ap     2.920048  
     152Ap     2.942659   153Ap     2.990360    72App    3.007583  
     154Ap     3.062281   155Ap     3.082409    73App    3.110412  
     156Ap     3.119535   157Ap     3.131754    74App    3.148524  
     158Ap     3.183810   159Ap     3.209716    75App    3.223730  
     160Ap     3.226709    76App    3.263995    77App    3.283974  
     161Ap     3.319085    78App    3.336560   162Ap     3.345158  
     163Ap     3.408105    79App    3.423410   164Ap     3.423885  
      80App    3.432517   165Ap     3.434340    81App    3.450500  
     166Ap     3.463395    82App    3.473939   167Ap     3.485273  
      83App    3.512871   168Ap     3.537282   169Ap     3.561824  
     170Ap     3.599634    84App    3.600897    85App    3.608356  
     171Ap     3.608832    86App    3.613849   172Ap     3.631864  
      87App    3.634456   173Ap     3.648527    88App    3.687311  
     174Ap     3.705086   175Ap     3.721218   176Ap     3.743911  
     177Ap     3.754822    89App    3.763716    90App    3.787068  
     178Ap     3.803332    91App    3.820977   179Ap     3.826399  
     180Ap     3.858782   181Ap     3.891310    92App    3.897062  
     182Ap     3.939258    93App    3.966426   183Ap     4.008319  
      94App    4.047733   184Ap     4.057208   185Ap     4.079432  
     186Ap     4.104706    95App    4.123874    96App    4.157244  
      97App    4.196132   187Ap     4.200138   188Ap     4.235540  
      98App    4.274711   189Ap     4.283101   190Ap     4.302793  
      99App    4.313986   100App    4.342300   191Ap     4.360311  
     101App    4.364960   192Ap     4.366549   102App    4.404450  
     193Ap     4.405821   103App    4.431412   194Ap     4.459532  
     104App    4.494906   195Ap     4.499765   105App    4.526966  
     196Ap     4.528120   197Ap     4.570189   106App    4.579785  
     198Ap     4.581680   199Ap     4.622197   200Ap     4.650707  
     201Ap     4.702588   202Ap     4.719208   203Ap     4.741774  
     204Ap     4.753404   205Ap     4.788394   107App    4.794910  
     206Ap     4.880616   207Ap     4.961708   208Ap     5.026677  
     209Ap     5.055062   210Ap     5.076614   108App    5.115850  
     211Ap     5.146399   109App    5.155607   110App    5.156818  
     212Ap     5.173952   111App    5.194155   213Ap     5.198881  
     214Ap     5.238111   112App    5.260376   113App    5.290647  
     215Ap     5.305285   114App    5.336218   115App    5.403837  
     216Ap     5.404325   217Ap     5.410518   218Ap     5.503687  
     219Ap     5.520067   116App    5.540627   117App    5.552041  
     220Ap     5.598795   221Ap     5.645596   118App    5.663795  
     119App    5.690895   222Ap     5.705084   223Ap     5.722829  
     120App    5.753970   224Ap     5.770119   225Ap     5.825069  
     121App    5.895953   226Ap     5.926604   122App    5.952021  
     227Ap     5.971072   123App    5.977450   124App    6.015543  
     228Ap     6.020643   229Ap     6.106692   230Ap     6.152193  
     125App    6.177582   231Ap     6.195207   126App    6.239922  
     232Ap     6.249164   233Ap     6.298094   234Ap     6.339222  
     235Ap     6.486638   236Ap     6.594521   237Ap     6.759968  
     238Ap     6.890175   239Ap     6.997293   240Ap     7.157649  
     241Ap     7.222281   242Ap     7.281392   243Ap     7.360852  
     244Ap     7.480013   245Ap    24.575832   246Ap    24.859375  
     247Ap    34.182303   248Ap    34.265172   249Ap    34.710036  
     127App   35.364054   250Ap    35.408995   251Ap    35.639173  
     252Ap    43.962961   253Ap   118.899320  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52549136235848

   => Energetics <=

    Nuclear Repulsion Energy =            326.9172149100373304
    One-Electron Energy =               -1498.2743104155163110
    Two-Electron Energy =                 630.8316041431205576
    Total Energy =                       -540.5254913623584798



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:   171.7439      Y:    88.8051      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -176.9381      Y:   -91.0310      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.1942      Y:    -2.2258      Z:     0.0000     Total:     5.6510

  Dipole Moment: [D]
     X:   -13.2024      Y:    -5.6575      Z:     0.0000     Total:    14.3635


*** tstop() called on g5 at Tue Mar 12 15:32:03 2019
Module time:
	user time   =      66.59 seconds =       1.11 minutes
	system time =       0.93 seconds =       0.02 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =     215.30 seconds =       3.59 minutes
	system time =       3.55 seconds =       0.06 minutes
	total time  =         93 seconds =       1.55 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:32:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5254913623584798 [Eh]
	 Singles Energy            =      -0.0000000000000476 [Eh]
	 Same-Spin Energy          =      -0.4619683208085983 [Eh]
	 Opposite-Spin Energy      =      -1.2013437031212639 [Eh]
	 Correlation Energy        =      -1.6633120239299100 [Eh]
	 Total Energy              =    -542.1888033862884413 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1539894402695328 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4416124437455167 [Eh]
	 SCS Correlation Energy    =      -1.5956018840150972 [Eh]
	 SCS Total Energy          =    -542.1210932463735617 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:32:09 2019
Module time:
	user time   =      16.78 seconds =       0.28 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =     232.08 seconds =       3.87 minutes
	system time =       4.12 seconds =       0.07 minutes
	total time  =         99 seconds =       1.65 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18880338628844)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.051455017078        0.000000000000        0.000000000000
        2     -542.188803386288      -86.187406488802      -86.187406488802

   => 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   -86.187406
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 g5
*** at Tue Mar 12 15:32:09 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7617821101E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96916835243923   -3.09692e+01   2.58562e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -169.65708994925876   -1.38688e+02   2.77947e-01 
   @DF-RHF iter   2:  -290.04639941402354   -1.20389e+02   1.56567e-01 DIIS
   @DF-RHF iter   3:  -295.25583770517540   -5.20944e+00   3.18673e-02 DIIS
   @DF-RHF iter   4:  -296.68220518227491   -1.42637e+00   7.64599e-03 DIIS
   @DF-RHF iter   5:  -296.72448932709005   -4.22841e-02   1.39074e-03 DIIS
   @DF-RHF iter   6:  -296.72680543325646   -2.31611e-03   1.65721e-04 DIIS
   @DF-RHF iter   7:  -296.72686987306474   -6.44398e-05   2.54036e-05 DIIS
   @DF-RHF iter   8:  -296.72687329827039   -3.42521e-06   5.34376e-06 DIIS
   @DF-RHF iter   9:  -296.72687342235048   -1.24080e-07   6.53921e-07 DIIS
   @DF-RHF iter  10:  -296.72687342470346   -2.35298e-09   2.36564e-07 DIIS
   @DF-RHF iter  11:  -296.72687342491611   -2.12651e-10   2.97399e-08 DIIS
   @DF-RHF iter  12:  -296.72687342492105   -4.94538e-12   4.62839e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.438047     2Ap    -5.286572     3Ap    -5.286381  
       1App   -5.286286     4Ap    -1.980101     5Ap    -1.980063  
       2App   -1.979981     3App   -1.979778     6Ap    -1.979765  
       7Ap    -0.584594     4App   -0.106105     8Ap    -0.105847  
       9Ap    -0.105099  

    Virtual:                                                              

      10Ap     0.188159    11Ap     0.240093    12Ap     0.293390  
       5App    0.326387    13Ap     0.335592    14Ap     0.350422  
      15Ap     0.418509    16Ap     0.444880    17Ap     0.475697  
       6App    0.511735    18Ap     0.522127    19Ap     0.585305  
       7App    0.622503    20Ap     0.628695    21Ap     0.643337  
      22Ap     0.707692    23Ap     0.721214     8App    0.726217  
      24Ap     0.780157    25Ap     0.803119     9App    0.808306  
      10App    0.833574    26Ap     0.842611    27Ap     0.859031  
      28Ap     0.878834    11App    0.889193    12App    0.892975  
      29Ap     0.902133    30Ap     0.905347    31Ap     0.960170  
      13App    0.985012    32Ap     1.044491    33Ap     1.095513  
      34Ap     1.115910    35Ap     1.181273    36Ap     1.239841  
      37Ap     1.290904    38Ap     1.353271    39Ap     1.394573  
      14App    1.616353    40Ap     1.689660    41Ap     1.758506  
      42Ap     1.830982    43Ap     1.881895    44Ap     1.902438  
      45Ap     1.965007    46Ap     1.971605    15App    2.041845  
      47Ap     2.065443    16App    2.130638    48Ap     2.181986  
      49Ap     2.210128    17App    2.221801    18App    2.246167  
      50Ap     2.275138    19App    2.276719    20App    2.351951  
      51Ap     2.361848    21App    2.397413    52Ap     2.405604  
      53Ap     2.429487    54Ap     2.488929    55Ap     2.507730  
      22App    2.508027    56Ap     2.555595    23App    2.576311  
      57Ap     2.698099    58Ap     2.746827    59Ap     2.797552  
      24App    2.806504    60Ap     2.820433    25App    2.959397  
      61Ap     2.972882    26App    2.982503    62Ap     3.056046  
      63Ap     3.086991    64Ap     3.187245    27App    3.225190  
      65Ap     3.270703    66Ap     3.317960    67Ap     3.326914  
      68Ap     3.384896    69Ap     3.464039    70Ap     3.542681  
      28App    3.546727    71Ap     3.619982    72Ap     3.702134  
      73Ap     3.995511    29App    4.021273    30App    4.069350  
      31App    4.121569    32App    4.158728    33App    4.175440  
      34App    4.258886    35App    4.340109    74Ap     4.371083  
      75Ap     4.448377    36App    4.470248    76Ap     4.472497  
      37App    4.495617    77Ap     4.564085    78Ap     4.724904  
      79Ap     4.888029    80Ap     4.990998    81Ap     5.092208  
      82Ap     5.150598    38App    5.266398    83Ap     5.299206  
      84Ap     5.522836    85Ap     5.948081    86Ap     6.277436  
      87Ap     6.348581    88Ap     6.419472    89Ap     6.468708  
      39App   19.432465    90Ap    19.473811    91Ap    19.560068  
      92Ap    19.610515    93Ap    19.766613    94Ap    26.807221  
      95Ap    26.927762    96Ap    27.075597    97Ap    56.769910  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72687342492105

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2565078023384331
    Two-Electron Energy =                 228.5296343774173806
    Total Energy =                       -296.7268734249210524


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3492374517E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73133620478319   -2.96731e+02   1.15014e-03 
   @DF-RHF iter   1:  -296.74241272870114   -1.10765e-02   1.56990e-04 
   @DF-RHF iter   2:  -296.74343024715091   -1.01752e-03   4.90260e-05 DIIS
   @DF-RHF iter   3:  -296.74356863953403   -1.38392e-04   1.43069e-05 DIIS
   @DF-RHF iter   4:  -296.74357328998002   -4.65045e-06   4.46209e-06 DIIS
   @DF-RHF iter   5:  -296.74357397909660   -6.89117e-07   1.00304e-06 DIIS
   @DF-RHF iter   6:  -296.74357402054636   -4.14498e-08   4.80013e-07 DIIS
   @DF-RHF iter   7:  -296.74357402952620   -8.97984e-09   6.06236e-08 DIIS
   @DF-RHF iter   8:  -296.74357402977637   -2.50168e-10   1.04634e-08 DIIS
   @DF-RHF iter   9:  -296.74357402977915   -2.78533e-12   2.62119e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464592     2Ap    -5.312777     1App   -5.312776  
       3Ap    -5.312775     4Ap    -2.006677     5Ap    -2.006677  
       2App   -2.006675     6Ap    -2.006670     3App   -2.006669  
       7Ap    -0.607664     4App   -0.126063     8Ap    -0.126037  
       9Ap    -0.126020  

    Virtual:                                                              

      10Ap     0.128928    11Ap     0.157153    12Ap     0.175420  
       5App    0.182509    13Ap     0.186819    14Ap     0.198057  
       6App    0.217860    15Ap     0.218105    16Ap     0.241022  
      17Ap     0.255561    18Ap     0.265846     7App    0.279709  
      19Ap     0.289601     8App    0.300341    20Ap     0.304180  
      21Ap     0.320970    22Ap     0.329931     9App    0.333346  
      23Ap     0.341778    10App    0.346651    24Ap     0.352276  
      11App    0.365520    25Ap     0.371835    26Ap     0.376074  
      27Ap     0.390679    12App    0.392548    28Ap     0.398502  
      29Ap     0.411044    30Ap     0.420568    13App    0.437909  
      31Ap     0.438486    14App    0.440625    32Ap     0.443776  
      15App    0.453255    33Ap     0.470961    34Ap     0.477646  
      35Ap     0.484193    16App    0.496838    36Ap     0.503133  
      17App    0.504280    37Ap     0.507408    38Ap     0.522763  
      39Ap     0.545893    18App    0.551110    40Ap     0.555898  
      19App    0.555948    41Ap     0.569487    20App    0.573529  
      42Ap     0.574685    43Ap     0.593764    21App    0.600611  
      44Ap     0.612610    45Ap     0.621132    46Ap     0.626964  
      22App    0.627920    47Ap     0.642437    48Ap     0.660489  
      23App    0.664146    49Ap     0.672035    50Ap     0.684337  
      51Ap     0.688342    52Ap     0.697435    24App    0.702662  
      53Ap     0.705597    25App    0.719814    54Ap     0.720216  
      26App    0.733491    27App    0.750300    55Ap     0.755697  
      56Ap     0.773934    28App    0.787543    29App    0.791733  
      57Ap     0.792855    58Ap     0.821279    59Ap     0.827616  
      60Ap     0.837838    30App    0.840188    61Ap     0.856996  
      62Ap     0.864574    31App    0.866691    63Ap     0.872335  
      64Ap     0.880351    65Ap     0.906708    66Ap     0.914226  
      32App    0.914346    67Ap     0.931460    33App    0.941231  
      68Ap     0.962501    69Ap     1.005051    70Ap     1.012338  
      34App    1.027640    35App    1.032643    71Ap     1.043877  
      72Ap     1.062180    73Ap     1.075691    74Ap     1.099322  
      75Ap     1.142111    76Ap     1.144819    36App    1.148560  
      77Ap     1.195844    78Ap     1.226914    79Ap     1.302720  
      80Ap     1.313166    81Ap     1.341972    37App    1.349845  
      38App    1.370143    39App    1.385067    82Ap     1.389401  
      83Ap     1.392301    40App    1.398942    84Ap     1.401289  
      85Ap     1.416636    41App    1.422666    86Ap     1.439849  
      42App    1.442333    87Ap     1.442624    88Ap     1.473337  
      43App    1.487331    89Ap     1.500739    44App    1.513684  
      90Ap     1.515384    91Ap     1.521606    45App    1.549284  
      92Ap     1.557291    46App    1.578476    93Ap     1.580563  
      94Ap     1.605118    95Ap     1.619730    96Ap     1.629652  
      47App    1.644462    48App    1.647469    97Ap     1.660859  
      98Ap     1.663698    49App    1.677475    99Ap     1.689679  
     100Ap     1.695610    50App    1.725070   101Ap     1.725650  
     102Ap     1.735962   103Ap     1.747066    51App    1.747706  
      52App    1.763612   104Ap     1.774940    53App    1.794118  
     105Ap     1.794875   106Ap     1.824005   107Ap     1.837633  
      54App    1.843025   108Ap     1.864304   109Ap     1.891093  
     110Ap     1.907817    55App    1.927450   111Ap     1.931539  
     112Ap     1.945667   113Ap     1.959089   114Ap     1.980339  
      56App    1.998837    57App    2.038208   115Ap     2.047499  
      58App    2.051736   116Ap     2.055227   117Ap     2.089486  
      59App    2.096342   118Ap     2.115868   119Ap     2.161553  
     120Ap     2.167231    60App    2.188779   121Ap     2.215472  
     122Ap     2.250845    61App    2.265202   123Ap     2.292839  
      62App    2.328226   124Ap     2.394117   125Ap     2.428047  
      63App    2.497061   126Ap     2.511610    64App    2.534123  
     127Ap     2.540923   128Ap     2.599566   129Ap     2.619941  
     130Ap     2.633989   131Ap     2.717609    65App    2.728122  
     132Ap     2.758440    66App    2.798767   133Ap     2.892291  
     134Ap     2.924450   135Ap     3.021487   136Ap     3.050934  
     137Ap     3.176472   138Ap     3.228516   139Ap     3.273834  
     140Ap     3.370128   141Ap     3.392604   142Ap     3.607452  
     143Ap     3.652899    67App    3.728443    68App    3.749908  
     144Ap     3.752272    69App    3.756681   145Ap     3.789084  
      70App    3.789701   146Ap     3.797856    71App    3.810405  
     147Ap     3.850705    72App    3.858090    73App    3.940703  
     148Ap     3.945062    74App    3.966601    75App    3.986866  
     149Ap     4.019050    76App    4.034660   150Ap     4.040438  
     151Ap     4.046906    77App    4.071009    78App    4.124883  
      79App    4.130667   152Ap     4.155952   153Ap     4.175412  
     154Ap     4.195413   155Ap     4.249564    80App    4.285079  
     156Ap     4.293043   157Ap     4.324658   158Ap     4.336941  
     159Ap     4.358689    81App    4.362375    82App    4.441360  
     160Ap     4.448788    83App    4.478118   161Ap     4.506329  
      84App    4.513300   162Ap     4.515026   163Ap     4.561214  
      85App    4.592620   164Ap     4.633854   165Ap     4.672360  
      86App    4.695867   166Ap     4.712738    87App    4.716372  
     167Ap     4.731369    88App    4.741128    89App    4.763992  
     168Ap     4.778286    90App    4.808516   169Ap     4.814126  
     170Ap     4.832401    91App    4.836033   171Ap     4.845014  
     172Ap     4.866088   173Ap     4.888263    92App    4.894432  
      93App    4.902304    94App    4.950036   174Ap     4.951321  
      95App    4.958407   175Ap     4.975486    96App    4.977070  
      97App    4.988939   176Ap     4.998045   177Ap     5.002500  
      98App    5.006884   178Ap     5.027114    99App    5.045113  
     179Ap     5.051257   180Ap     5.075413   181Ap     5.109844  
     100App    5.121828   101App    5.170414   182Ap     5.175819  
     183Ap     5.193548   102App    5.240518   184Ap     5.260537  
     185Ap     5.276440   186Ap     5.282278   187Ap     5.323830  
     103App    5.343013   188Ap     5.351037   189Ap     5.391546  
     190Ap     5.413211   191Ap     5.459335   192Ap     5.500583  
     193Ap     5.535298   104App    5.541332   194Ap     5.577880  
     195Ap     5.596763   196Ap     5.668386   197Ap     5.704417  
     198Ap     5.764279   199Ap     5.853735   200Ap     5.910930  
     201Ap     5.928462   202Ap     5.992067   105App    6.026794  
     203Ap     6.041056   106App    6.145292   204Ap     6.185980  
     205Ap     6.269078   206Ap     6.285983   107App    6.296054  
     108App    6.383780   207Ap     6.425855   109App    6.443943  
     110App    6.531834   111App    6.538036   208Ap     6.542664  
     112App    6.594424   209Ap     6.640333   113App    6.683211  
     210Ap     6.687030   114App    6.840450   211Ap     6.844949  
     212Ap     6.863612   115App    6.868348   213Ap     7.001586  
     214Ap     7.048453   116App    7.124964   215Ap     7.180068  
     216Ap     7.215052   117App    7.281957   118App    7.384813  
     217Ap     7.389586   119App    7.408934   120App    7.450519  
     121App    7.500218   122App    7.503070   218Ap     7.531196  
     123App    7.599162   124App    7.657804   219Ap     7.675929  
     220Ap     7.745889   125App    7.816725   221Ap     7.915085  
     126App    7.945730   222Ap     8.000262   223Ap     8.022088  
     224Ap     8.135064   225Ap     8.174766   226Ap     8.268064  
     227Ap     8.409405   228Ap     8.462972   229Ap     8.786148  
     230Ap     8.804599   231Ap     8.913517   232Ap     8.946137  
     233Ap     9.056764   234Ap     9.495047   235Ap     9.567395  
     236Ap     9.592621   237Ap     9.667325   238Ap     9.910460  
     239Ap     9.914323   240Ap    11.533301   241Ap    11.745455  
     242Ap    15.013499   243Ap    15.087724   244Ap    15.436591  
     127App   35.507732   245Ap    35.546918   246Ap    35.768467  
     247Ap    44.088263   248Ap    67.451030   249Ap    67.616902  
     250Ap    94.776801   251Ap    94.873451   252Ap    95.333879  
     253Ap   119.039640  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357402977915

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430009945654547
    Two-Electron Energy =                 227.8994269647863007
    Total Energy =                       -296.7435740297791540



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:   176.4601      Y:    89.0815      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -183.5189      Y:   -92.6458      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.0588      Y:    -3.5643      Z:     0.0000     Total:     7.9076

  Dipole Moment: [D]
     X:   -17.9416      Y:    -9.0595      Z:     0.0000     Total:    20.0992


*** tstop() called on g5 at Tue Mar 12 15:32:32 2019
Module time:
	user time   =      59.46 seconds =       0.99 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     291.93 seconds =       4.87 minutes
	system time =       4.77 seconds =       0.08 minutes
	total time  =        122 seconds =       2.03 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:32:32 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435740297791540 [Eh]
	 Singles Energy            =      -0.0000000000000088 [Eh]
	 Same-Spin Energy          =      -0.2128649156946972 [Eh]
	 Opposite-Spin Energy      =      -0.3841408466819392 [Eh]
	 Correlation Energy        =      -0.5970057623766453 [Eh]
	 Total Energy              =    -297.3405797921557792 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709549718982324 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4609690160183270 [Eh]
	 SCS Correlation Energy    =      -0.5319239879165683 [Eh]
	 SCS Total Energy          =    -297.2754980176957247 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:32:35 2019
Module time:
	user time   =      11.87 seconds =       0.20 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =     303.80 seconds =       5.06 minutes
	system time =       5.15 seconds =       0.09 minutes
	total time  =        125 seconds =       2.08 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34057979215578)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:32:35 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7617821101E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08687818091263   -2.41087e+02   8.39829e-02 
   @DF-RHF iter   1:  -243.22984771273730   -2.14297e+00   1.06049e-02 
   @DF-RHF iter   2:  -243.36131778072607   -1.31470e-01   4.35252e-03 DIIS
   @DF-RHF iter   3:  -243.38524474875709   -2.39270e-02   1.01157e-03 DIIS
   @DF-RHF iter   4:  -243.38751361006376   -2.26886e-03   2.53736e-04 DIIS
   @DF-RHF iter   5:  -243.38766359300837   -1.49983e-04   9.29617e-05 DIIS
   @DF-RHF iter   6:  -243.38768860068677   -2.50077e-05   2.12895e-05 DIIS
   @DF-RHF iter   7:  -243.38768985666590   -1.25598e-06   5.92571e-06 DIIS
   @DF-RHF iter   8:  -243.38768994564262   -8.89767e-08   1.59687e-06 DIIS
   @DF-RHF iter   9:  -243.38768995233937   -6.69675e-09   4.44235e-07 DIIS
   @DF-RHF iter  10:  -243.38768995292645   -5.87079e-10   1.59232e-07 DIIS
   @DF-RHF iter  11:  -243.38768995299313   -6.66773e-11   4.46997e-08 DIIS
   @DF-RHF iter  12:  -243.38768995299984   -6.70752e-12   1.71989e-08 DIIS
   @DF-RHF iter  13:  -243.38768995300097   -1.13687e-12   6.11692e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793933     2Ap   -15.792207     3Ap   -15.792174  
       4Ap   -11.601162     5Ap   -11.447535     6Ap    -1.525513  
       7Ap    -1.389891     8Ap    -1.375792     9Ap    -1.136116  
      10Ap    -1.037924    11Ap    -0.980009    12Ap    -0.940728  
      13Ap    -0.865220    14Ap    -0.861659     1App   -0.827990  
      15Ap    -0.801315     2App   -0.746813    16Ap    -0.727925  
       3App   -0.623880     4App   -0.594427  

    Virtual:                                                              

      17Ap    -0.026421     5App    0.006144    18Ap     0.011027  
      19Ap     0.026317    20Ap     0.041795    21Ap     0.075439  
      22Ap     0.101545    23Ap     0.108567     6App    0.115256  
       7App    0.126811    24Ap     0.130645    25Ap     0.154164  
      26Ap     0.204414    27Ap     0.218115    28Ap     0.311268  
      29Ap     0.326467    30Ap     0.343408    31Ap     0.376143  
       8App    0.470425    32Ap     0.496633    33Ap     0.521357  
       9App    0.534254    34Ap     0.544044    35Ap     0.558715  
      36Ap     0.572627    37Ap     0.696601    38Ap     0.702518  
      10App    0.723474    39Ap     0.724376    40Ap     0.743274  
      41Ap     0.777678    11App    0.811006    42Ap     0.818812  
      12App    0.835310    43Ap     0.855834    44Ap     0.871643  
      45Ap     0.906469    13App    0.910535    46Ap     0.929571  
      14App    0.936322    15App    0.944486    47Ap     0.944762  
      48Ap     0.983012    49Ap     0.994220    16App    1.046752  
      50Ap     1.047932    51Ap     1.085470    52Ap     1.116422  
      53Ap     1.158451    54Ap     1.184703    17App    1.220019  
      55Ap     1.276350    18App    1.294910    56Ap     1.306070  
      19App    1.312325    20App    1.379725    21App    1.402937  
      57Ap     1.409761    58Ap     1.444821    59Ap     1.521842  
      22App    1.618320    23App    1.666705    60Ap     1.749138  
      61Ap     1.808888    24App    1.850505    62Ap     1.885287  
      25App    1.892663    63Ap     1.938145    26App    1.942323  
      64Ap     1.956263    65Ap     1.981028    66Ap     2.009542  
      67Ap     2.056697    27App    2.066172    68Ap     2.106080  
      69Ap     2.163695    70Ap     2.174671    71Ap     2.282735  
      72Ap     2.334349    28App    2.423638    73Ap     2.432415  
      74Ap     2.438302    75Ap     2.512022    76Ap     2.567483  
      29App    2.596671    77Ap     2.642944    30App    2.655002  
      31App    2.689652    32App    2.778405    78Ap     2.804063  
      33App    2.929120    34App    2.973183    79Ap     3.070771  
      35App    3.115727    80Ap     3.139382    81Ap     3.167778  
      82Ap     3.187841    83Ap     3.268411    84Ap     3.350819  
      85Ap     3.406396    86Ap     3.427607    87Ap     3.810978  
      88Ap     3.876949    36App    7.684627    89Ap     7.703994  
      90Ap     7.754385    91Ap     9.187644    37App   10.112927  
      92Ap    10.114692    38App   10.118861    93Ap    10.142519  
      94Ap    10.376555    39App   53.907809    95Ap    53.990808  
      96Ap    54.210093    97Ap   128.489884  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38768995300097

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9370171640111948
    Two-Electron Energy =                 266.1062953266828686
    Total Energy =                       -243.3876899530009723


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3492374517E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52188040683276   -2.43522e+02   1.33836e-02 
   @DF-RHF iter   1:  -243.66288737850235   -1.41007e-01   4.22565e-04 
   @DF-RHF iter   2:  -243.66380905728943   -9.21679e-04   7.45829e-05 DIIS
   @DF-RHF iter   3:  -243.66387130262228   -6.22453e-05   2.72230e-05 DIIS
   @DF-RHF iter   4:  -243.66388060161347   -9.29899e-06   6.96819e-06 DIIS
   @DF-RHF iter   5:  -243.66388152087751   -9.19264e-07   1.79298e-06 DIIS
   @DF-RHF iter   6:  -243.66388157007870   -4.92012e-08   6.64176e-07 DIIS
   @DF-RHF iter   7:  -243.66388157842289   -8.34419e-09   1.34347e-07 DIIS
   @DF-RHF iter   8:  -243.66388157875588   -3.32989e-10   5.40076e-08 DIIS
   @DF-RHF iter   9:  -243.66388157880976   -5.38876e-11   1.29228e-08 DIIS
   @DF-RHF iter  10:  -243.66388157881417   -4.40536e-12   5.17494e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789498     2Ap   -15.789413     3Ap   -15.787199  
       4Ap   -11.595707     5Ap   -11.440110     6Ap    -1.535183  
       7Ap    -1.400448     8Ap    -1.387123     9Ap    -1.142960  
      10Ap    -1.041980    11Ap    -0.976946    12Ap    -0.938322  
      13Ap    -0.861683    14Ap    -0.858956     1App   -0.826221  
      15Ap    -0.797577     2App   -0.745532    16Ap    -0.727177  
       3App   -0.622252     4App   -0.592843  

    Virtual:                                                              

      17Ap    -0.084009    18Ap    -0.062120    19Ap    -0.056894  
       5App   -0.050958    20Ap    -0.035128    21Ap    -0.029774  
      22Ap    -0.010570     6App   -0.009080    23Ap    -0.003431  
      24Ap     0.013077     7App    0.019600    25Ap     0.032967  
      26Ap     0.044145     8App    0.045392    27Ap     0.055827  
       9App    0.063489    28Ap     0.070938    10App    0.074528  
      29Ap     0.077934    30Ap     0.084735    11App    0.086812  
      31Ap     0.096861    12App    0.109342    32Ap     0.117389  
      33Ap     0.122463    13App    0.130443    34Ap     0.133317  
      35Ap     0.136693    14App    0.149953    36Ap     0.156495  
      37Ap     0.159200    38Ap     0.177076    39Ap     0.177859  
      15App    0.184936    40Ap     0.195016    16App    0.198576  
      41Ap     0.204228    42Ap     0.208090    17App    0.213817  
      43Ap     0.218629    44Ap     0.230816    45Ap     0.238965  
      18App    0.242529    46Ap     0.252055    19App    0.262480  
      47Ap     0.272387    48Ap     0.274913    49Ap     0.288699  
      50Ap     0.302472    20App    0.303652    51Ap     0.315081  
      21App    0.318943    52Ap     0.319995    22App    0.331328  
      53Ap     0.345249    54Ap     0.348084    23App    0.348269  
      55Ap     0.367329    56Ap     0.371698    57Ap     0.380134  
      24App    0.389270    58Ap     0.408351    59Ap     0.419231  
      25App    0.426336    60Ap     0.426435    61Ap     0.428437  
      62Ap     0.436346    26App    0.441802    63Ap     0.447002  
      64Ap     0.460866    65Ap     0.476217    27App    0.479332  
      66Ap     0.497401    67Ap     0.504675    68Ap     0.517433  
      69Ap     0.531889    28App    0.532251    29App    0.548048  
      70Ap     0.556543    30App    0.558905    71Ap     0.574305  
      31App    0.582005    72Ap     0.595282    32App    0.597861  
      33App    0.616760    73Ap     0.624518    74Ap     0.635430  
      34App    0.646965    75Ap     0.655434    76Ap     0.670119  
      35App    0.688290    77Ap     0.698319    78Ap     0.704506  
      79Ap     0.737344    36App    0.740661    80Ap     0.753341  
      81Ap     0.759593    82Ap     0.769029    83Ap     0.774496  
      37App    0.780293    38App    0.797187    84Ap     0.798375  
      85Ap     0.810128    86Ap     0.826995    87Ap     0.846458  
      88Ap     0.877372    89Ap     0.896077    90Ap     0.921243  
      39App    0.930701    91Ap     0.958079    92Ap     0.966172  
      40App    0.967320    93Ap     0.986462    41App    1.001208  
      94Ap     1.017899    95Ap     1.031530    96Ap     1.037004  
      97Ap     1.054629    42App    1.059556    43App    1.066222  
      98Ap     1.090663    44App    1.092821    45App    1.124192  
      99Ap     1.130852   100Ap     1.156069    46App    1.179510  
     101Ap     1.185583    47App    1.208097   102Ap     1.221204  
      48App    1.248422   103Ap     1.283421    49App    1.292683  
     104Ap     1.295085   105Ap     1.320016   106Ap     1.334448  
     107Ap     1.357730    50App    1.374165   108Ap     1.377157  
     109Ap     1.395159   110Ap     1.425268   111Ap     1.456093  
     112Ap     1.465863    51App    1.506502   113Ap     1.516718  
     114Ap     1.545960    52App    1.561735   115Ap     1.579129  
     116Ap     1.611236   117Ap     1.617830    53App    1.638679  
     118Ap     1.640613   119Ap     1.679685    54App    1.679742  
      55App    1.720223   120Ap     1.730811    56App    1.824460  
      57App    1.832457   121Ap     1.838674   122Ap     1.848438  
      58App    1.848654    59App    1.852079   123Ap     1.875243  
     124Ap     1.881053    60App    1.896442   125Ap     1.897738  
      61App    1.923848   126Ap     1.945074   127Ap     1.949487  
     128Ap     1.965504   129Ap     2.005243   130Ap     2.028958  
     131Ap     2.049258    62App    2.049312   132Ap     2.079501  
     133Ap     2.158524    63App    2.162203    64App    2.180438  
     134Ap     2.203304    65App    2.223608   135Ap     2.232842  
     136Ap     2.275626   137Ap     2.312948   138Ap     2.376782  
     139Ap     2.414033   140Ap     2.434769   141Ap     2.469510  
     142Ap     2.533534    66App    2.571545    67App    2.621544  
     143Ap     2.624897   144Ap     2.661400    68App    2.694697  
     145Ap     2.790907   146Ap     2.806439   147Ap     2.854159  
      69App    2.885596   148Ap     2.934314   149Ap     2.950862  
     150Ap     2.973939   151Ap     2.990591    70App    2.992469  
      71App    3.010214   152Ap     3.044518   153Ap     3.067367  
      72App    3.076398   154Ap     3.079072    73App    3.141513  
      74App    3.158538   155Ap     3.176285    75App    3.187302  
     156Ap     3.213353   157Ap     3.262626    76App    3.283354  
     158Ap     3.284622   159Ap     3.285560    77App    3.299318  
      78App    3.304777    79App    3.330726   160Ap     3.334238  
     161Ap     3.359019    80App    3.366825   162Ap     3.399741  
     163Ap     3.430485   164Ap     3.466516    81App    3.487443  
     165Ap     3.501035    82App    3.539429   166Ap     3.561884  
     167Ap     3.585141    83App    3.608629   168Ap     3.620721  
      84App    3.633221   169Ap     3.646348    85App    3.660214  
     170Ap     3.689799   171Ap     3.723602    86App    3.739896  
     172Ap     3.792868    87App    3.824442   173Ap     3.857161  
     174Ap     3.881090    88App    3.906833   175Ap     3.939429  
     176Ap     3.947714    89App    3.948957    90App    4.021347  
      91App    4.043554   177Ap     4.051999   178Ap     4.085408  
     179Ap     4.116009    92App    4.127609   180Ap     4.155424  
      93App    4.181633    94App    4.207103    95App    4.220385  
     181Ap     4.220662   182Ap     4.235179    96App    4.240498  
     183Ap     4.252358   184Ap     4.288449    97App    4.290435  
      98App    4.350149   185Ap     4.352534   186Ap     4.359441  
     187Ap     4.376089    99App    4.389861   188Ap     4.429644  
     189Ap     4.445203   100App    4.456607   190Ap     4.483155  
     191Ap     4.513569   192Ap     4.553227   193Ap     4.574922  
     194Ap     4.597135   195Ap     4.612199   196Ap     4.641671  
     101App    4.671311   197Ap     4.729750   198Ap     4.835319  
     199Ap     4.884878   200Ap     4.920958   201Ap     4.946830  
     102App    4.980913   103App    4.986850   202Ap     4.999624  
     104App    5.017839   203Ap     5.025976   204Ap     5.043810  
     105App    5.046275   106App    5.090086   107App    5.146644  
     205Ap     5.146657   108App    5.202607   206Ap     5.261518  
     109App    5.272677   207Ap     5.278442   208Ap     5.344362  
     209Ap     5.388579   110App    5.397417   111App    5.402661  
     210Ap     5.461423   211Ap     5.504214   112App    5.516354  
     212Ap     5.559216   113App    5.571660   213Ap     5.576491  
     114App    5.613828   214Ap     5.637247   215Ap     5.678705  
     115App    5.748882   216Ap     5.787364   116App    5.798139  
     217Ap     5.823691   117App    5.851654   118App    5.867324  
     218Ap     5.889510   219Ap     5.946452   220Ap     5.992596  
     119App    6.014922   221Ap     6.039819   120App    6.087464  
     222Ap     6.109734   223Ap     6.153387   224Ap     6.187514  
     225Ap     6.330212   226Ap     6.443376   227Ap     6.604444  
     228Ap     6.744907   229Ap     6.842020   230Ap     6.991036  
     231Ap     7.065021   232Ap     7.140857   233Ap     7.186634  
     234Ap     7.322376   121App    9.999362   235Ap    10.041914  
     122App   10.047050   236Ap    10.050596   123App   10.051838  
     237Ap    10.070910   124App   10.090342   238Ap    10.115244  
     239Ap    10.173619   240Ap    10.419844   125App   12.528423  
     241Ap    12.554357   126App   12.571935   242Ap    12.646375  
     243Ap    12.785269   244Ap    17.214937   245Ap    24.421740  
     246Ap    24.738862   247Ap    34.038124   248Ap    34.093614  
     249Ap    34.547946   127App   83.989354   250Ap    84.035127  
     251Ap    84.288873   252Ap    88.476001   253Ap   289.159218  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66388157881417

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4995686428537738
    Two-Electron Energy =                 266.3926551797122784
    Total Energy =                       -243.6638815788141414



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0107      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0106      Y:     0.5629      Z:     0.0000     Total:     0.5630

  Dipole Moment: [D]
     X:     0.0271      Y:     1.4308      Z:     0.0000     Total:     1.4311


*** tstop() called on g5 at Tue Mar 12 15:32:57 2019
Module time:
	user time   =      63.07 seconds =       1.05 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =     366.90 seconds =       6.12 minutes
	system time =       5.94 seconds =       0.10 minutes
	total time  =        147 seconds =       2.45 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:32:57 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6638815788141699 [Eh]
	 Singles Energy            =      -0.0000000000001083 [Eh]
	 Same-Spin Energy          =      -0.2393267491305097 [Eh]
	 Opposite-Spin Energy      =      -0.8069161454627367 [Eh]
	 Correlation Energy        =      -1.0462428945933548 [Eh]
	 Total Energy              =    -244.7101244734075181 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797755830435032 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682993745552840 [Eh]
	 SCS Correlation Energy    =      -1.0480749575988957 [Eh]
	 SCS Total Energy          =    -244.7119565364130551 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:33:01 2019
Module time:
	user time   =      13.64 seconds =       0.23 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     380.54 seconds =       6.34 minutes
	system time =       6.45 seconds =       0.11 minutes
	total time  =        151 seconds =       2.52 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71012447340752)

   ==> 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 g5
*** at Tue Mar 12 15:33:01 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =  323.745552156160329

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7617821101E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.44240867106146   -2.88442e+02   2.67898e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -427.38881965045107   -1.38946e+02   2.54031e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -407.39853687699917    1.99903e+01   2.26413e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -492.63379963384739   -8.52353e+01   1.37372e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -444.34959760526192    4.82842e+01   1.11073e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -517.92021017773948   -7.35706e+01   7.90483e-02 DIIS
   @DF-RHF iter   6:  -532.06040293982846   -1.41402e+01   4.55609e-02 DIIS
   @DF-RHF iter   7:  -539.78228501825504   -7.72188e+00   1.69996e-02 DIIS
   @DF-RHF iter   8:  -540.21326315974136   -4.30978e-01   4.29799e-03 DIIS
   @DF-RHF iter   9:  -540.23340956428353   -2.01464e-02   1.96117e-03 DIIS
   @DF-RHF iter  10:  -540.23881583539003   -5.40627e-03   1.15034e-03 DIIS
   @DF-RHF iter  11:  -540.24100053214465   -2.18470e-03   4.98076e-04 DIIS
   @DF-RHF iter  12:  -540.24158544577301   -5.84914e-04   8.98390e-05 DIIS
   @DF-RHF iter  13:  -540.24160748534587   -2.20396e-05   3.22960e-05 DIIS
   @DF-RHF iter  14:  -540.24161182806540   -4.34272e-06   1.38920e-05 DIIS
   @DF-RHF iter  15:  -540.24161252765180   -6.99586e-07   4.64276e-06 DIIS
   @DF-RHF iter  16:  -540.24161261404754   -8.63957e-08   1.21967e-06 DIIS
   @DF-RHF iter  17:  -540.24161261949246   -5.44492e-09   3.19155e-07 DIIS
   @DF-RHF iter  18:  -540.24161261982624   -3.33785e-10   1.18130e-07 DIIS
   @DF-RHF iter  19:  -540.24161261988456   -5.83213e-11   3.11892e-08 DIIS
   @DF-RHF iter  20:  -540.24161261988809   -3.52429e-12   1.06943e-08 DIIS
   @DF-RHF iter  21:  -540.24161261988888   -7.95808e-13   3.51675e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.662894     2Ap   -15.645019     3Ap   -15.608488  
       4Ap   -11.450632     5Ap   -11.331530     6Ap    -7.592369  
       7Ap    -5.442092     8Ap    -5.440583     1App   -5.439838  
       9Ap    -2.136212    10Ap    -2.135629     2App   -2.134837  
       3App   -2.133533    11Ap    -2.133471    12Ap    -1.378810  
      13Ap    -1.249178    14Ap    -1.219680    15Ap    -1.006241  
      16Ap    -0.899008    17Ap    -0.836723    18Ap    -0.789417  
      19Ap    -0.761382    20Ap    -0.729083     4App   -0.693112  
      21Ap    -0.686151    22Ap    -0.663818     5App   -0.616925  
      23Ap    -0.609151     6App   -0.481979     7App   -0.441912  
      24Ap    -0.269973    25Ap    -0.261483     8App   -0.257917  

    Virtual:                                                              

      26Ap     0.111576    27Ap     0.144638     9App    0.149827  
      28Ap     0.176707    29Ap     0.195892    30Ap     0.218658  
      10App    0.222598    31Ap     0.239918    32Ap     0.305976  
      33Ap     0.340501    34Ap     0.386822    35Ap     0.457092  
      36Ap     0.465930    37Ap     0.503932    38Ap     0.567721  
      11App    0.588999    39Ap     0.625903    40Ap     0.642029  
      12App    0.656607    41Ap     0.657415    13App    0.687499  
      42Ap     0.689301    43Ap     0.692864    44Ap     0.699964  
      14App    0.718082    45Ap     0.735532    15App    0.736174  
      46Ap     0.751940    47Ap     0.786014    48Ap     0.809925  
      49Ap     0.831274    16App    0.834807    50Ap     0.860987  
      51Ap     0.880016    52Ap     0.902706    17App    0.953984  
      53Ap     0.976076    54Ap     0.991850    18App    1.007563  
      55Ap     1.065476    56Ap     1.075185    19App    1.076305  
      57Ap     1.117404    58Ap     1.196311    59Ap     1.253170  
      60Ap     1.315008    20App    1.346009    61Ap     1.356088  
      21App    1.419099    62Ap     1.453689    22App    1.475894  
      23App    1.530306    63Ap     1.552060    24App    1.554600  
      64Ap     1.583862    65Ap     1.647260    25App    1.728727  
      26App    1.799887    66Ap     1.878074    67Ap     1.972458  
      27App    1.976708    68Ap     2.010786    28App    2.023963  
      69Ap     2.059181    70Ap     2.096636    29App    2.098773  
      71Ap     2.114235    72Ap     2.148930    73Ap     2.193144  
      30App    2.194353    74Ap     2.249909    75Ap     2.299752  
      76Ap     2.324432    77Ap     2.426761    78Ap     2.465327  
      31App    2.546754    79Ap     2.558820    80Ap     2.599731  
      81Ap     2.645237    82Ap     2.708066    32App    2.746420  
      83Ap     2.785919    33App    2.798280    34App    2.840343  
      35App    2.917964    84Ap     2.925500    36App    3.069031  
      37App    3.124690    85Ap     3.195891    38App    3.239166  
      86Ap     3.267329    87Ap     3.307188    88Ap     3.352861  
      89Ap     3.410963    90Ap     3.498216    91Ap     3.565437  
      92Ap     3.568942    93Ap     3.964763    94Ap     4.026171  
      39App   19.279326    95Ap    19.326234    96Ap    19.450916  
      97Ap    56.616779  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24161261988888

   => Energetics <=

    Nuclear Repulsion Energy =            323.7455521561603291
    One-Electron Energy =               -1491.6961840245887743
    Two-Electron Energy =                 627.7090192485395619
    Total Energy =                       -540.2416126198888833


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.735147372118     1.885595104490     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14771  B =      0.00736  C =      0.00702 [cm^-1]
  Rotational constants: A =   4428.26539  B =    220.75745  C =    210.56445 [MHz]
  Nuclear repulsion =  323.745552156160329

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3492374517E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38069134207285   -5.40381e+02   1.34531e-02 
   @DF-RHF iter   1:  -540.53043594675830   -1.49745e-01   4.44154e-04 
   @DF-RHF iter   2:  -540.53194801504503   -1.51207e-03   8.90277e-05 DIIS
   @DF-RHF iter   3:  -540.53207547157092   -1.27457e-04   3.75579e-05 DIIS
   @DF-RHF iter   4:  -540.53209442456273   -1.89530e-05   9.95200e-06 DIIS
   @DF-RHF iter   5:  -540.53209723261079   -2.80805e-06   3.24687e-06 DIIS
   @DF-RHF iter   6:  -540.53209742832462   -1.95714e-07   1.04412e-06 DIIS
   @DF-RHF iter   7:  -540.53209746060054   -3.22759e-08   2.36915e-07 DIIS
   @DF-RHF iter   8:  -540.53209746193477   -1.33423e-09   9.46440e-08 DIIS
   @DF-RHF iter   9:  -540.53209746217476   -2.39993e-10   2.75340e-08 DIIS
   @DF-RHF iter  10:  -540.53209746219716   -2.23963e-11   1.06668e-08 DIIS
   @DF-RHF iter  11:  -540.53209746219977   -2.61480e-12   2.86509e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.657872     2Ap   -15.643427     3Ap   -15.605967  
       4Ap   -11.445613     5Ap   -11.323213     6Ap    -7.608403  
       7Ap    -5.456976     8Ap    -5.456675     1App   -5.456341  
       9Ap    -2.151374    10Ap    -2.151069     2App   -2.150665  
       3App   -2.150366    11Ap    -2.150353    12Ap    -1.388966  
      13Ap    -1.260324    14Ap    -1.231360    15Ap    -1.013153  
      16Ap    -0.902999    17Ap    -0.835044    18Ap    -0.787127  
      19Ap    -0.771374    20Ap    -0.725970     4App   -0.691523  
      21Ap    -0.687830    22Ap    -0.659971     5App   -0.614498  
      23Ap    -0.607466     6App   -0.480099     7App   -0.441250  
      24Ap    -0.282531    25Ap    -0.274588     8App   -0.270991  

    Virtual:                                                              

      26Ap     0.027794    27Ap     0.051005    28Ap     0.074914  
       9App    0.084392    29Ap     0.085813    30Ap     0.093428  
      31Ap     0.096715    10App    0.115041    32Ap     0.123452  
      11App    0.125506    33Ap     0.131302    34Ap     0.155413  
      35Ap     0.163748    12App    0.164179    36Ap     0.180332  
      13App    0.186849    14App    0.207716    37Ap     0.208242  
      38Ap     0.214289    15App    0.215665    39Ap     0.225377  
      40Ap     0.242270    16App    0.242328    41Ap     0.249042  
      42Ap     0.263170    17App    0.264833    43Ap     0.267678  
      44Ap     0.281522    45Ap     0.286652    46Ap     0.290964  
      18App    0.293863    47Ap     0.308293    48Ap     0.318702  
      19App    0.320517    49Ap     0.325528    20App    0.333844  
      50Ap     0.340066    51Ap     0.346580    21App    0.351876  
      52Ap     0.358162    53Ap     0.370763    22App    0.374511  
      54Ap     0.385943    55Ap     0.394820    56Ap     0.407260  
      57Ap     0.414394    23App    0.417526    58Ap     0.421497  
      24App    0.426966    25App    0.440326    59Ap     0.446995  
      26App    0.447875    60Ap     0.453543    61Ap     0.465064  
      27App    0.470352    62Ap     0.470867    63Ap     0.480189  
      64Ap     0.493812    28App    0.503210    65Ap     0.511161  
      66Ap     0.530624    67Ap     0.534791    68Ap     0.540722  
      69Ap     0.544226    29App    0.547740    70Ap     0.557381  
      71Ap     0.566887    30App    0.570184    31App    0.576291  
      72Ap     0.579525    73Ap     0.589324    74Ap     0.595971  
      32App    0.603240    75Ap     0.624417    76Ap     0.649602  
      33App    0.659805    34App    0.666930    77Ap     0.670874  
      78Ap     0.695197    79Ap     0.697226    35App    0.702880  
      36App    0.727145    80Ap     0.728750    81Ap     0.731613  
      82Ap     0.746354    37App    0.747763    83Ap     0.762660  
      84Ap     0.817240    85Ap     0.820622    38App    0.823554  
      86Ap     0.858895    39App    0.860391    87Ap     0.874783  
      88Ap     0.888275    89Ap     0.892683    90Ap     0.900063  
      40App    0.915125    91Ap     0.926105    41App    0.932463  
      92Ap     0.951914    93Ap     0.971027    94Ap     1.001318  
      95Ap     1.030079    96Ap     1.050908    42App    1.052545  
      97Ap     1.084696    43App    1.091192    98Ap     1.096002  
      99Ap     1.112357    44App    1.120979   100Ap     1.133503  
     101Ap     1.156488   102Ap     1.171871    45App    1.173318  
     103Ap     1.183650    46App    1.193189   104Ap     1.209409  
     105Ap     1.214495    47App    1.219096    48App    1.222325  
      49App    1.249811    50App    1.253939   106Ap     1.254722  
     107Ap     1.260599   108Ap     1.266234   109Ap     1.285353  
      51App    1.293447   110Ap     1.294179   111Ap     1.321602  
      52App    1.340421   112Ap     1.354760   113Ap     1.366981  
      53App    1.367694    54App    1.421283   114Ap     1.425356  
      55App    1.428261   115Ap     1.441262   116Ap     1.457382  
      56App    1.508648   117Ap     1.510470   118Ap     1.517225  
     119Ap     1.537386   120Ap     1.556690    57App    1.575055  
     121Ap     1.597594   122Ap     1.619202   123Ap     1.645961  
      58App    1.647093   124Ap     1.671095   125Ap     1.696559  
      59App    1.718743   126Ap     1.721801   127Ap     1.751653  
     128Ap     1.755911   129Ap     1.762168    60App    1.767423  
     130Ap     1.812626    61App    1.843474   131Ap     1.845781  
      62App    1.856689    63App    1.892337   132Ap     1.907739  
      64App    1.943495   133Ap     1.963916    65App    1.999664  
     134Ap     2.000514    66App    2.037461   135Ap     2.037948  
     136Ap     2.062136   137Ap     2.100624   138Ap     2.131206  
      67App    2.136546   139Ap     2.138525   140Ap     2.147502  
     141Ap     2.202849   142Ap     2.275801    68App    2.304009  
     143Ap     2.395145   144Ap     2.404634   145Ap     2.492987  
     146Ap     2.540343   147Ap     2.558964   148Ap     2.627079  
     149Ap     2.677702    69App    2.713765    70App    2.771220  
     150Ap     2.777992    71App    2.831156   151Ap     2.915402  
     152Ap     2.939606   153Ap     2.985252    72App    3.005115  
     154Ap     3.059172   155Ap     3.077085    73App    3.108380  
     156Ap     3.116131   157Ap     3.131283    74App    3.145192  
     158Ap     3.181881   159Ap     3.204159    75App    3.219529  
     160Ap     3.225673    76App    3.261470    77App    3.281452  
     161Ap     3.314503    78App    3.333090   162Ap     3.341680  
     163Ap     3.404866   164Ap     3.419938    79App    3.421110  
      80App    3.429711   165Ap     3.430808    81App    3.446954  
     166Ap     3.459769    82App    3.471371   167Ap     3.480363  
      83App    3.511120   168Ap     3.528541   169Ap     3.559016  
     170Ap     3.595669    84App    3.600010   171Ap     3.604535  
      85App    3.608695    86App    3.614197   172Ap     3.619000  
      87App    3.629102   173Ap     3.647678    88App    3.682609  
     174Ap     3.698707   175Ap     3.711990   176Ap     3.728563  
     177Ap     3.744033    89App    3.760831    90App    3.784447  
     178Ap     3.797999    91App    3.802565   179Ap     3.806165  
     180Ap     3.848007   181Ap     3.876016    92App    3.888359  
     182Ap     3.932843    93App    3.962911   183Ap     4.005088  
      94App    4.043643   184Ap     4.054029   185Ap     4.076458  
     186Ap     4.100559    95App    4.117042    96App    4.153480  
      97App    4.192119   187Ap     4.194767   188Ap     4.233559  
      98App    4.271594   189Ap     4.276773   190Ap     4.294841  
      99App    4.311445   100App    4.339261   191Ap     4.356791  
     192Ap     4.362594   101App    4.362810   102App    4.399917  
     193Ap     4.401387   103App    4.430303   194Ap     4.451344  
     104App    4.493221   195Ap     4.496586   196Ap     4.521161  
     105App    4.524082   197Ap     4.567619   106App    4.577345  
     198Ap     4.578241   199Ap     4.619975   200Ap     4.648306  
     201Ap     4.697519   202Ap     4.714990   203Ap     4.736996  
     204Ap     4.750073   205Ap     4.783437   107App    4.792718  
     206Ap     4.878432   207Ap     4.959115   208Ap     5.022787  
     209Ap     5.051009   210Ap     5.073410   108App    5.112635  
     211Ap     5.142179   109App    5.149182   110App    5.153446  
     212Ap     5.167197   213Ap     5.181980   111App    5.189245  
     214Ap     5.229096   112App    5.253739   113App    5.286639  
     215Ap     5.305639   114App    5.333355   216Ap     5.400044  
     115App    5.400857   217Ap     5.407330   218Ap     5.500288  
     219Ap     5.517006   116App    5.537170   117App    5.547878  
     220Ap     5.594822   221Ap     5.642431   118App    5.660122  
     119App    5.688646   222Ap     5.700253   223Ap     5.716465  
     120App    5.750607   224Ap     5.765409   225Ap     5.821005  
     121App    5.891950   226Ap     5.922418   122App    5.947342  
     227Ap     5.967769   123App    5.974780   124App    6.011729  
     228Ap     6.016988   229Ap     6.101210   230Ap     6.146270  
     125App    6.172763   231Ap     6.189653   126App    6.235033  
     232Ap     6.246133   233Ap     6.294797   234Ap     6.332645  
     235Ap     6.482748   236Ap     6.590881   237Ap     6.755304  
     238Ap     6.887107   239Ap     6.992010   240Ap     7.153466  
     241Ap     7.213922   242Ap     7.277764   243Ap     7.356196  
     244Ap     7.474691   245Ap    24.570433   246Ap    24.856972  
     247Ap    34.177536   248Ap    34.256728   249Ap    34.701115  
     127App   35.364526   250Ap    35.403544   251Ap    35.625253  
     252Ap    43.945123   253Ap   118.896459  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53209746219977

   => Energetics <=

    Nuclear Repulsion Energy =            323.7455521561603291
    One-Electron Energy =               -1491.8845440880256774
    Two-Electron Energy =                 627.6068944696655763
    Total Energy =                       -540.5320974621997721



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:   176.4601      Y:    89.0815      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -181.8685      Y:   -91.3478      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.4083      Y:    -2.2663      Z:     0.0000     Total:     5.8640

  Dipole Moment: [D]
     X:   -13.7466      Y:    -5.7604      Z:     0.0000     Total:    14.9047


*** tstop() called on g5 at Tue Mar 12 15:33:24 2019
Module time:
	user time   =      69.07 seconds =       1.15 minutes
	system time =       0.93 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     449.64 seconds =       7.49 minutes
	system time =       7.38 seconds =       0.12 minutes
	total time  =        174 seconds =       2.90 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:33:25 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5320974621997721 [Eh]
	 Singles Energy            =      -0.0000000000000522 [Eh]
	 Same-Spin Energy          =      -0.4605681002939804 [Eh]
	 Opposite-Spin Energy      =      -1.1994921486665675 [Eh]
	 Correlation Energy        =      -1.6600602489606000 [Eh]
	 Total Energy              =    -542.1921577111603483 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1535227000979935 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4393905783998810 [Eh]
	 SCS Correlation Energy    =      -1.5929132784979267 [Eh]
	 SCS Total Energy          =    -542.1250107406976895 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:33:30 2019
Module time:
	user time   =      16.74 seconds =       0.28 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     466.48 seconds =       7.77 minutes
	system time =       8.02 seconds =       0.13 minutes
	total time  =        180 seconds =       3.00 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19215771116035)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.050704265563        0.000000000000        0.000000000000
        2     -542.192157711160      -88.763380919847      -88.763380919847

   => 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   -88.763381
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 g5
*** at Tue Mar 12 15:33:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7645139576E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96810946074896   -3.09681e+01   2.60433e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -168.98947331207768   -1.38021e+02   2.77650e-01 
   @DF-RHF iter   2:  -290.05784874226657   -1.21068e+02   1.55506e-01 DIIS
   @DF-RHF iter   3:  -295.25005491100086   -5.19221e+00   3.16972e-02 DIIS
   @DF-RHF iter   4:  -296.68145494808294   -1.43140e+00   7.69470e-03 DIIS
   @DF-RHF iter   5:  -296.72437321102365   -4.29183e-02   1.39086e-03 DIIS
   @DF-RHF iter   6:  -296.72674189843065   -2.36869e-03   1.65474e-04 DIIS
   @DF-RHF iter   7:  -296.72680736835457   -6.54699e-05   2.57446e-05 DIIS
   @DF-RHF iter   8:  -296.72681090203440   -3.53368e-06   5.50222e-06 DIIS
   @DF-RHF iter   9:  -296.72681103043533   -1.28401e-07   7.00504e-07 DIIS
   @DF-RHF iter  10:  -296.72681103295821   -2.52288e-09   2.52875e-07 DIIS
   @DF-RHF iter  11:  -296.72681103319121   -2.33001e-10   2.96098e-08 DIIS
   @DF-RHF iter  12:  -296.72681103319599   -4.77485e-12   4.55989e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437888     2Ap    -5.286409     3Ap    -5.286224  
       1App   -5.286132     4Ap    -1.979940     5Ap    -1.979903  
       2App   -1.979824     3App   -1.979625     6Ap    -1.979613  
       7Ap    -0.584472     4App   -0.105993     8Ap    -0.105756  
       9Ap    -0.104982  

    Virtual:                                                              

      10Ap     0.186637    11Ap     0.238434    12Ap     0.290821  
       5App    0.325229    13Ap     0.333083    14Ap     0.348143  
      15Ap     0.416840    16Ap     0.442192    17Ap     0.471954  
       6App    0.509170    18Ap     0.519004    19Ap     0.583911  
       7App    0.620949    20Ap     0.624439    21Ap     0.641601  
      22Ap     0.704878    23Ap     0.718214     8App    0.725049  
      24Ap     0.778168    25Ap     0.803219     9App    0.806881  
      10App    0.832908    26Ap     0.840494    27Ap     0.860465  
      28Ap     0.880301    11App    0.889252    12App    0.891436  
      29Ap     0.893482    30Ap     0.901990    31Ap     0.951041  
      13App    0.979886    32Ap     1.040651    33Ap     1.085046  
      34Ap     1.116083    35Ap     1.174166    36Ap     1.232458  
      37Ap     1.290353    38Ap     1.349777    39Ap     1.391030  
      14App    1.615125    40Ap     1.687632    41Ap     1.756766  
      42Ap     1.826461    43Ap     1.875769    44Ap     1.895545  
      45Ap     1.955753    46Ap     1.963919    15App    2.040369  
      47Ap     2.061485    16App    2.129064    48Ap     2.178277  
      49Ap     2.207719    17App    2.215817    18App    2.244574  
      50Ap     2.273591    19App    2.275544    20App    2.348931  
      51Ap     2.359089    21App    2.394670    52Ap     2.400923  
      53Ap     2.427535    54Ap     2.484838    55Ap     2.501104  
      22App    2.505646    56Ap     2.551072    23App    2.572908  
      57Ap     2.695161    58Ap     2.744188    59Ap     2.789439  
      24App    2.803438    60Ap     2.817690    25App    2.956640  
      61Ap     2.969941    26App    2.979048    62Ap     3.053518  
      63Ap     3.084406    64Ap     3.184681    27App    3.223176  
      65Ap     3.267689    66Ap     3.310699    67Ap     3.323739  
      68Ap     3.379495    69Ap     3.461263    70Ap     3.539410  
      28App    3.545243    71Ap     3.615661    72Ap     3.699260  
      73Ap     3.992468    29App    4.018988    30App    4.065122  
      31App    4.118168    32App    4.155749    33App    4.173173  
      34App    4.252453    35App    4.336469    74Ap     4.367067  
      75Ap     4.441259    36App    4.466677    76Ap     4.467101  
      37App    4.492230    77Ap     4.560297    78Ap     4.721003  
      79Ap     4.882938    80Ap     4.987242    81Ap     5.089508  
      82Ap     5.146880    38App    5.265047    83Ap     5.297651  
      84Ap     5.518985    85Ap     5.944773    86Ap     6.275200  
      87Ap     6.340754    88Ap     6.415261    89Ap     6.461676  
      39App   19.431599    90Ap    19.469699    91Ap    19.555633  
      92Ap    19.589441    93Ap    19.764896    94Ap    26.802279  
      95Ap    26.924057    96Ap    27.062996    97Ap    56.762938  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72681103319599

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2600983443430778
    Two-Electron Energy =                 228.5332873111470633
    Total Energy =                       -296.7268110331959861


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3584991240E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73127931990882   -2.96731e+02   1.15414e-03 
   @DF-RHF iter   1:  -296.74240965434910   -1.11303e-02   1.57386e-04 
   @DF-RHF iter   2:  -296.74342993049788   -1.02028e-03   4.96803e-05 DIIS
   @DF-RHF iter   3:  -296.74356852715380   -1.38597e-04   1.42270e-05 DIIS
   @DF-RHF iter   4:  -296.74357313159823   -4.60444e-06   4.48437e-06 DIIS
   @DF-RHF iter   5:  -296.74357381383840   -6.82240e-07   9.97260e-07 DIIS
   @DF-RHF iter   6:  -296.74357385488190   -4.10435e-08   4.78121e-07 DIIS
   @DF-RHF iter   7:  -296.74357386377665   -8.89474e-09   6.04029e-08 DIIS
   @DF-RHF iter   8:  -296.74357386402431   -2.47667e-10   1.03573e-08 DIIS
   @DF-RHF iter   9:  -296.74357386402698   -2.67164e-12   2.60669e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464591     2Ap    -5.312776     1App   -5.312775  
       3Ap    -5.312774     4Ap    -2.006676     5Ap    -2.006675  
       2App   -2.006675     6Ap    -2.006669     3App   -2.006668  
       7Ap    -0.607664     4App   -0.126063     8Ap    -0.126038  
       9Ap    -0.126021  

    Virtual:                                                              

      10Ap     0.127957    11Ap     0.156307    12Ap     0.176349  
       5App    0.182583    13Ap     0.186847    14Ap     0.196842  
       6App    0.216779    15Ap     0.217053    16Ap     0.239648  
      17Ap     0.254127    18Ap     0.265636     7App    0.278338  
      19Ap     0.288370     8App    0.299262    20Ap     0.303630  
      21Ap     0.319804    22Ap     0.328137     9App    0.333042  
      23Ap     0.340132    10App    0.345562    24Ap     0.351204  
      11App    0.363926    25Ap     0.370158    26Ap     0.376186  
      27Ap     0.389766    12App    0.389936    28Ap     0.397061  
      29Ap     0.409418    30Ap     0.418281    13App    0.436265  
      31Ap     0.437297    14App    0.439149    32Ap     0.442018  
      15App    0.451212    33Ap     0.469558    34Ap     0.476266  
      35Ap     0.483039    16App    0.495605    36Ap     0.501820  
      17App    0.501880    37Ap     0.504890    38Ap     0.519932  
      39Ap     0.545441    18App    0.549323    40Ap     0.554333  
      19App    0.555156    41Ap     0.569059    20App    0.572232  
      42Ap     0.572767    43Ap     0.591841    21App    0.600502  
      44Ap     0.610524    45Ap     0.620761    46Ap     0.622836  
      22App    0.625230    47Ap     0.639870    48Ap     0.658861  
      23App    0.663144    49Ap     0.672075    50Ap     0.681074  
      51Ap     0.687349    52Ap     0.699869    24App    0.700288  
      53Ap     0.703537    54Ap     0.716787    25App    0.719509  
      26App    0.730751    27App    0.747120    55Ap     0.752350  
      56Ap     0.771875    28App    0.784831    57Ap     0.787164  
      29App    0.787178    58Ap     0.816306    59Ap     0.823475  
      60Ap     0.835200    30App    0.835837    61Ap     0.853405  
      62Ap     0.858375    31App    0.859599    63Ap     0.869909  
      64Ap     0.877952    65Ap     0.900594    32App    0.910806  
      66Ap     0.910897    67Ap     0.926549    33App    0.938790  
      68Ap     0.954712    69Ap     1.003207    70Ap     1.008719  
      34App    1.025123    35App    1.029010    71Ap     1.041185  
      72Ap     1.058854    73Ap     1.073342    74Ap     1.096343  
      75Ap     1.140337    76Ap     1.142151    36App    1.147010  
      77Ap     1.191078    78Ap     1.225672    79Ap     1.295228  
      80Ap     1.312017    81Ap     1.338182    37App    1.348260  
      38App    1.375859    82Ap     1.384961    39App    1.385645  
      83Ap     1.391293    84Ap     1.397510    40App    1.398082  
      41App    1.419900    85Ap     1.422234    86Ap     1.436912  
      87Ap     1.438738    42App    1.441334    88Ap     1.468881  
      43App    1.485208    89Ap     1.497041    90Ap     1.509503  
      44App    1.511728    91Ap     1.521788    45App    1.546182  
      92Ap     1.553197    46App    1.572472    93Ap     1.577648  
      94Ap     1.603857    95Ap     1.614893    96Ap     1.625442  
      47App    1.641495    48App    1.642666    97Ap     1.652540  
      98Ap     1.660718    49App    1.674275    99Ap     1.685335  
     100Ap     1.690494    50App    1.720603   101Ap     1.723329  
     102Ap     1.730885   103Ap     1.742306    51App    1.743600  
      52App    1.755933   104Ap     1.769852    53App    1.785726  
     105Ap     1.789985   106Ap     1.818617   107Ap     1.835424  
      54App    1.837034   108Ap     1.861323   109Ap     1.885596  
     110Ap     1.901926    55App    1.925031   111Ap     1.930037  
     112Ap     1.935038   113Ap     1.954589   114Ap     1.972069  
      56App    1.991638    57App    2.036201   115Ap     2.044071  
      58App    2.049294   116Ap     2.058103   117Ap     2.090324  
      59App    2.093301   118Ap     2.110151   119Ap     2.155024  
     120Ap     2.161771    60App    2.186322   121Ap     2.207579  
     122Ap     2.247674    61App    2.262608   123Ap     2.282518  
      62App    2.321047   124Ap     2.368907   125Ap     2.422636  
      63App    2.493258   126Ap     2.505195    64App    2.529738  
     127Ap     2.535230   128Ap     2.593453   129Ap     2.615606  
     130Ap     2.628739   131Ap     2.699620    65App    2.722995  
     132Ap     2.744180    66App    2.795943   133Ap     2.875311  
     134Ap     2.918739   135Ap     3.017897   136Ap     3.036310  
     137Ap     3.171978   138Ap     3.226004   139Ap     3.259881  
     140Ap     3.365461   141Ap     3.390266   142Ap     3.602330  
     143Ap     3.647215    67App    3.727231    68App    3.749901  
     144Ap     3.751654    69App    3.756289    70App    3.784294  
     145Ap     3.788743   146Ap     3.789969    71App    3.808844  
     147Ap     3.835932    72App    3.856193    73App    3.938575  
     148Ap     3.942771    74App    3.964605    75App    3.981027  
     149Ap     4.012305   150Ap     4.025003    76App    4.030272  
     151Ap     4.040761    77App    4.063005    78App    4.123561  
      79App    4.128151   152Ap     4.153973   153Ap     4.173000  
     154Ap     4.195079   155Ap     4.247550    80App    4.283340  
     156Ap     4.289939   157Ap     4.321743   158Ap     4.334661  
     159Ap     4.356672    81App    4.358787    82App    4.438174  
     160Ap     4.444590    83App    4.474933   161Ap     4.499142  
      84App    4.508534   162Ap     4.513061   163Ap     4.559027  
      85App    4.590288   164Ap     4.628554   165Ap     4.668284  
      86App    4.693982   166Ap     4.709038    87App    4.712464  
     167Ap     4.724990    88App    4.738322    89App    4.760961  
     168Ap     4.773695    90App    4.806275   169Ap     4.811577  
     170Ap     4.826190    91App    4.830136   171Ap     4.841518  
     172Ap     4.854217   173Ap     4.886384    92App    4.892640  
      93App    4.899787    94App    4.946913   174Ap     4.948399  
      95App    4.955254   175Ap     4.971754    96App    4.974537  
      97App    4.986238   176Ap     4.993193   177Ap     4.996108  
      98App    5.003566   178Ap     5.023196    99App    5.043796  
     179Ap     5.047187   180Ap     5.072909   181Ap     5.107431  
     100App    5.119820   101App    5.167719   182Ap     5.173070  
     183Ap     5.191123   102App    5.237389   184Ap     5.254370  
     185Ap     5.271924   186Ap     5.280721   187Ap     5.318794  
     103App    5.340755   188Ap     5.341387   189Ap     5.380873  
     190Ap     5.398019   191Ap     5.451720   192Ap     5.497977  
     193Ap     5.532443   104App    5.539723   194Ap     5.575590  
     195Ap     5.594829   196Ap     5.665813   197Ap     5.699959  
     198Ap     5.759529   199Ap     5.850777   200Ap     5.906665  
     201Ap     5.927071   202Ap     5.988542   105App    6.025270  
     203Ap     6.036384   106App    6.143452   204Ap     6.184324  
     205Ap     6.266988   206Ap     6.282927   107App    6.293518  
     108App    6.381121   207Ap     6.422967   109App    6.440835  
     110App    6.529471   111App    6.535586   208Ap     6.539749  
     112App    6.591280   209Ap     6.637209   113App    6.679398  
     210Ap     6.684396   114App    6.836604   211Ap     6.842251  
     212Ap     6.858452   115App    6.865301   213Ap     6.999360  
     214Ap     7.045521   116App    7.122379   215Ap     7.178215  
     216Ap     7.210813   117App    7.278525   118App    7.378968  
     217Ap     7.386142   119App    7.406155   120App    7.448051  
     121App    7.496161   122App    7.499321   218Ap     7.527288  
     123App    7.595248   124App    7.650423   219Ap     7.672648  
     220Ap     7.742824   125App    7.814271   221Ap     7.911243  
     126App    7.944363   222Ap     7.997342   223Ap     8.019414  
     224Ap     8.130668   225Ap     8.171044   226Ap     8.264616  
     227Ap     8.406444   228Ap     8.458105   229Ap     8.781758  
     230Ap     8.798558   231Ap     8.910499   232Ap     8.942752  
     233Ap     9.050655   234Ap     9.492817   235Ap     9.558830  
     236Ap     9.589053   237Ap     9.661913   238Ap     9.903624  
     239Ap     9.911066   240Ap    11.531870   241Ap    11.741316  
     242Ap    15.010734   243Ap    15.082533   244Ap    15.431250  
     127App   35.506009   245Ap    35.540250   246Ap    35.756088  
     247Ap    44.069158   248Ap    67.447468   249Ap    67.614900  
     250Ap    94.773526   251Ap    94.867247   252Ap    95.327008  
     253Ap   119.034707  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357386402698

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430126517388999
    Two-Electron Energy =                 227.8994387877118868
    Total Energy =                       -296.7435738640269847



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:   181.1764      Y:    89.3578      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -188.4239      Y:   -92.9331      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.2475      Y:    -3.5753      Z:     0.0000     Total:     8.0815

  Dipole Moment: [D]
     X:   -18.4214      Y:    -9.0876      Z:     0.0000     Total:    20.5410


*** tstop() called on g5 at Tue Mar 12 15:33:53 2019
Module time:
	user time   =      59.69 seconds =       0.99 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     526.59 seconds =       8.78 minutes
	system time =       8.65 seconds =       0.14 minutes
	total time  =        203 seconds =       3.38 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:33:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435738640269847 [Eh]
	 Singles Energy            =      -0.0000000000000087 [Eh]
	 Same-Spin Energy          =      -0.2127270963635075 [Eh]
	 Opposite-Spin Energy      =      -0.3836488036928896 [Eh]
	 Correlation Energy        =      -0.5963759000564057 [Eh]
	 Total Energy              =    -297.3399497640833715 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709090321211691 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4603785644314675 [Eh]
	 SCS Correlation Energy    =      -0.5312875965526452 [Eh]
	 SCS Total Energy          =    -297.2748614605796433 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:33:57 2019
Module time:
	user time   =      12.02 seconds =       0.20 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     538.62 seconds =       8.98 minutes
	system time =       9.08 seconds =       0.15 minutes
	total time  =        207 seconds =       3.45 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33994976408337)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:33:57 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7645139576E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08827772998163   -2.41088e+02   8.29597e-02 
   @DF-RHF iter   1:  -243.22982640708699   -2.14155e+00   1.03487e-02 
   @DF-RHF iter   2:  -243.36129445935919   -1.31468e-01   4.27631e-03 DIIS
   @DF-RHF iter   3:  -243.38521616607454   -2.39217e-02   1.01859e-03 DIIS
   @DF-RHF iter   4:  -243.38748494936337   -2.26878e-03   2.53795e-04 DIIS
   @DF-RHF iter   5:  -243.38763498016115   -1.50031e-04   9.23021e-05 DIIS
   @DF-RHF iter   6:  -243.38765998189061   -2.50017e-05   2.11375e-05 DIIS
   @DF-RHF iter   7:  -243.38766123674128   -1.25485e-06   5.92464e-06 DIIS
   @DF-RHF iter   8:  -243.38766132565672   -8.89154e-08   1.57920e-06 DIIS
   @DF-RHF iter   9:  -243.38766133234350   -6.68678e-09   4.40970e-07 DIIS
   @DF-RHF iter  10:  -243.38766133293012   -5.86624e-10   1.56333e-07 DIIS
   @DF-RHF iter  11:  -243.38766133299669   -6.65636e-11   4.45178e-08 DIIS
   @DF-RHF iter  12:  -243.38766133300339   -6.70752e-12   1.71868e-08 DIIS
   @DF-RHF iter  13:  -243.38766133300430   -9.09495e-13   5.92284e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793912     2Ap   -15.792207     3Ap   -15.792168  
       4Ap   -11.601151     5Ap   -11.447529     6Ap    -1.525501  
       7Ap    -1.389881     8Ap    -1.375778     9Ap    -1.136109  
      10Ap    -1.037912    11Ap    -0.979997    12Ap    -0.940714  
      13Ap    -0.865209    14Ap    -0.861647     1App   -0.827986  
      15Ap    -0.801309     2App   -0.746809    16Ap    -0.727918  
       3App   -0.623875     4App   -0.594426  

    Virtual:                                                              

      17Ap    -0.027108     5App    0.006282    18Ap     0.010809  
      19Ap     0.026356    20Ap     0.041738    21Ap     0.075348  
      22Ap     0.101348    23Ap     0.108571     6App    0.115715  
      24Ap     0.128395     7App    0.128892    25Ap     0.153965  
      26Ap     0.203711    27Ap     0.217815    28Ap     0.309353  
      29Ap     0.322954    30Ap     0.340091    31Ap     0.374706  
       8App    0.470423    32Ap     0.496846    33Ap     0.521431  
       9App    0.534159    34Ap     0.544871    35Ap     0.562142  
      36Ap     0.573424    37Ap     0.696777    38Ap     0.702211  
      10App    0.723480    39Ap     0.724605    40Ap     0.743294  
      41Ap     0.777810    11App    0.813492    42Ap     0.821636  
      12App    0.836411    43Ap     0.855809    44Ap     0.873787  
      45Ap     0.908770    13App    0.914712    46Ap     0.933725  
      14App    0.939717    47Ap     0.943586    15App    0.944285  
      48Ap     0.971878    49Ap     0.983879    16App    1.048410  
      50Ap     1.050215    51Ap     1.086552    52Ap     1.112801  
      53Ap     1.153754    54Ap     1.184903    17App    1.219929  
      55Ap     1.268714    18App    1.294228    56Ap     1.304704  
      19App    1.308125    20App    1.379205    21App    1.401263  
      57Ap     1.409225    58Ap     1.443402    59Ap     1.521253  
      22App    1.618326    23App    1.666657    60Ap     1.748112  
      61Ap     1.806401    24App    1.850149    62Ap     1.884686  
      25App    1.892162    63Ap     1.937315    26App    1.941376  
      64Ap     1.955602    65Ap     1.980616    66Ap     2.009362  
      67Ap     2.053667    27App    2.066115    68Ap     2.105666  
      69Ap     2.152655    70Ap     2.165722    71Ap     2.277625  
      72Ap     2.333829    28App    2.423635    73Ap     2.430065  
      74Ap     2.432911    75Ap     2.509544    76Ap     2.567473  
      29App    2.596255    77Ap     2.640589    30App    2.654380  
      31App    2.688562    32App    2.778351    78Ap     2.803758  
      33App    2.928615    34App    2.973074    79Ap     3.070499  
      35App    3.115695    80Ap     3.139294    81Ap     3.167253  
      82Ap     3.186367    83Ap     3.267816    84Ap     3.349776  
      85Ap     3.403927    86Ap     3.426833    87Ap     3.810225  
      88Ap     3.876386    36App    7.688601    89Ap     7.705891  
      90Ap     7.748778    91Ap     9.186790    37App   10.117348  
      92Ap    10.118385    38App   10.120400    93Ap    10.141168  
      94Ap    10.342394    39App   53.910538    95Ap    53.985711  
      96Ap    54.182069    97Ap   128.483144  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38766133300430

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9373112214614139
    Two-Electron Energy =                 266.1066180041297571
    Total Energy =                       -243.3876613330043028


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3584991240E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52188321292525   -2.43522e+02   1.33816e-02 
   @DF-RHF iter   1:  -243.66290092116355   -1.41018e-01   4.22637e-04 
   @DF-RHF iter   2:  -243.66382543309993   -9.24512e-04   7.46438e-05 DIIS
   @DF-RHF iter   3:  -243.66388793344336   -6.25003e-05   2.74935e-05 DIIS
   @DF-RHF iter   4:  -243.66389725958368   -9.32614e-06   6.98910e-06 DIIS
   @DF-RHF iter   5:  -243.66389818609642   -9.26513e-07   1.79829e-06 DIIS
   @DF-RHF iter   6:  -243.66389823570751   -4.96111e-08   6.67236e-07 DIIS
   @DF-RHF iter   7:  -243.66389824411888   -8.41138e-09   1.34693e-07 DIIS
   @DF-RHF iter   8:  -243.66389824445426   -3.35376e-10   5.42609e-08 DIIS
   @DF-RHF iter   9:  -243.66389824450897   -5.47118e-11   1.30100e-08 DIIS
   @DF-RHF iter  10:  -243.66389824451420   -5.22959e-12   5.18845e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789504     2Ap   -15.789422     3Ap   -15.787224  
       4Ap   -11.595717     5Ap   -11.440114     6Ap    -1.535193  
       7Ap    -1.400457     8Ap    -1.387134     9Ap    -1.142966  
      10Ap    -1.041987    11Ap    -0.976954    12Ap    -0.938333  
      13Ap    -0.861691    14Ap    -0.858966     1App   -0.826229  
      15Ap    -0.797584     2App   -0.745539    16Ap    -0.727180  
       3App   -0.622264     4App   -0.592850  

    Virtual:                                                              

      17Ap    -0.084066    18Ap    -0.061744    19Ap    -0.056811  
       5App   -0.050334    20Ap    -0.034965    21Ap    -0.029855  
      22Ap    -0.010543     6App   -0.009200    23Ap    -0.004086  
      24Ap     0.012430     7App    0.019478    25Ap     0.032964  
      26Ap     0.044139     8App    0.045708    27Ap     0.055736  
       9App    0.063513    28Ap     0.070514    10App    0.074111  
      29Ap     0.077550    30Ap     0.085207    11App    0.087224  
      31Ap     0.097118    12App    0.110064    32Ap     0.117602  
      33Ap     0.122380    13App    0.129703    34Ap     0.132962  
      35Ap     0.135709    14App    0.148997    36Ap     0.156220  
      37Ap     0.159423    38Ap     0.176161    39Ap     0.177691  
      15App    0.184890    40Ap     0.195403    16App    0.197348  
      41Ap     0.202513    42Ap     0.208116    17App    0.211600  
      43Ap     0.218363    44Ap     0.230517    45Ap     0.238561  
      18App    0.241399    46Ap     0.251437    19App    0.261841  
      47Ap     0.271281    48Ap     0.274197    49Ap     0.287758  
      50Ap     0.302018    20App    0.302699    51Ap     0.314095  
      21App    0.318311    52Ap     0.318552    22App    0.331197  
      53Ap     0.342820    54Ap     0.347495    23App    0.347502  
      55Ap     0.365093    56Ap     0.371416    57Ap     0.378052  
      24App    0.389029    58Ap     0.407309    59Ap     0.417785  
      60Ap     0.425795    25App    0.426053    61Ap     0.427865  
      62Ap     0.435233    26App    0.441861    63Ap     0.446102  
      64Ap     0.459635    65Ap     0.473419    27App    0.479543  
      66Ap     0.494464    67Ap     0.507493    68Ap     0.519545  
      69Ap     0.531774    28App    0.533494    29App    0.547335  
      70Ap     0.558136    30App    0.558286    71Ap     0.575837  
      31App    0.581974    72Ap     0.594527    32App    0.596862  
      33App    0.616512    73Ap     0.623285    74Ap     0.634373  
      34App    0.641189    75Ap     0.651840    76Ap     0.668144  
      35App    0.685950    77Ap     0.696563    78Ap     0.702918  
      79Ap     0.729700    36App    0.740222    80Ap     0.750872  
      81Ap     0.758411    82Ap     0.763429    83Ap     0.771775  
      37App    0.779453    38App    0.796943    84Ap     0.797476  
      85Ap     0.801904    86Ap     0.826469    87Ap     0.843835  
      88Ap     0.876527    89Ap     0.893994    90Ap     0.920658  
      39App    0.930242    91Ap     0.958439    92Ap     0.966194  
      40App    0.966999    93Ap     0.986309    41App    0.997840  
      94Ap     1.017034    95Ap     1.031787    96Ap     1.035076  
      97Ap     1.054630    42App    1.058438    43App    1.066102  
      98Ap     1.089373    44App    1.092160    45App    1.121486  
      99Ap     1.130790   100Ap     1.153705    46App    1.178105  
     101Ap     1.183643    47App    1.207652   102Ap     1.220103  
      48App    1.247801   103Ap     1.276446    49App    1.292429  
     104Ap     1.295085   105Ap     1.320115   106Ap     1.322603  
     107Ap     1.350053    50App    1.374225   108Ap     1.377236  
     109Ap     1.394812   110Ap     1.423875   111Ap     1.453097  
     112Ap     1.466530    51App    1.506788   113Ap     1.518452  
     114Ap     1.541661    52App    1.563671   115Ap     1.575447  
     116Ap     1.608950   117Ap     1.617740    53App    1.638892  
     118Ap     1.639447   119Ap     1.679372    54App    1.682211  
      55App    1.719207   120Ap     1.731260    56App    1.827320  
      57App    1.835174   121Ap     1.838813   122Ap     1.847435  
      58App    1.849643    59App    1.853990   123Ap     1.875992  
     124Ap     1.879828    60App    1.893493   125Ap     1.901560  
      61App    1.920839   126Ap     1.944230   127Ap     1.947870  
     128Ap     1.960429   129Ap     2.003925   130Ap     2.024727  
      62App    2.025306   131Ap     2.039803   132Ap     2.068469  
     133Ap     2.147053    63App    2.165092    64App    2.180217  
     134Ap     2.199873    65App    2.219782   135Ap     2.230535  
     136Ap     2.272180   137Ap     2.303360   138Ap     2.369331  
     139Ap     2.412929   140Ap     2.424771   141Ap     2.457307  
     142Ap     2.531120    66App    2.569313   143Ap     2.575116  
      67App    2.617841   144Ap     2.653783    68App    2.693955  
     145Ap     2.788102   146Ap     2.806061   147Ap     2.850624  
      69App    2.885307   148Ap     2.930072   149Ap     2.949036  
     150Ap     2.972073   151Ap     2.991400    70App    2.992394  
      71App    3.009750   152Ap     3.044116   153Ap     3.063270  
      72App    3.074260   154Ap     3.075885    73App    3.141055  
      74App    3.158454   155Ap     3.174319    75App    3.187136  
     156Ap     3.212331   157Ap     3.261751    76App    3.282760  
     158Ap     3.283489   159Ap     3.285003    77App    3.298538  
      78App    3.303426    79App    3.329423   160Ap     3.333269  
     161Ap     3.357506    80App    3.365211   162Ap     3.396419  
     163Ap     3.428131   164Ap     3.465514    81App    3.487330  
     165Ap     3.494627    82App    3.536642   166Ap     3.560291  
     167Ap     3.583507    83App    3.602473   168Ap     3.616956  
      84App    3.632774   169Ap     3.645786    85App    3.659891  
     170Ap     3.687685   171Ap     3.722862    86App    3.738544  
     172Ap     3.788396    87App    3.824055   173Ap     3.840841  
     174Ap     3.880008    88App    3.905939   175Ap     3.938072  
      89App    3.945052   176Ap     3.947009    90App    4.021022  
      91App    4.043281   177Ap     4.049900   178Ap     4.080858  
     179Ap     4.108570    92App    4.126923   180Ap     4.150865  
      93App    4.181345    94App    4.206822   181Ap     4.218047  
      95App    4.219945   182Ap     4.234663    96App    4.239954  
     183Ap     4.250683   184Ap     4.283039    97App    4.290260  
     185Ap     4.342034    98App    4.349852   186Ap     4.352891  
     187Ap     4.371924    99App    4.389659   188Ap     4.429481  
     189Ap     4.442627   100App    4.456338   190Ap     4.480491  
     191Ap     4.512993   192Ap     4.548941   193Ap     4.572280  
     194Ap     4.594703   195Ap     4.610004   196Ap     4.639541  
     101App    4.671307   197Ap     4.728535   198Ap     4.833954  
     199Ap     4.884309   200Ap     4.920779   201Ap     4.946563  
     102App    4.980758   103App    4.984612   202Ap     4.998771  
     104App    5.017540   203Ap     5.024869   204Ap     5.041692  
     105App    5.045807   106App    5.088499   107App    5.146103  
     205Ap     5.146151   108App    5.202516   206Ap     5.259795  
     109App    5.272343   207Ap     5.277672   208Ap     5.343419  
     209Ap     5.388260   110App    5.396990   111App    5.402441  
     210Ap     5.460905   211Ap     5.503723   112App    5.516130  
     212Ap     5.558585   113App    5.571559   213Ap     5.573756  
     114App    5.613444   214Ap     5.636481   215Ap     5.678475  
     115App    5.747561   216Ap     5.785946   116App    5.797336  
     217Ap     5.823437   117App    5.851620   118App    5.867212  
     218Ap     5.888866   219Ap     5.945572   220Ap     5.991779  
     119App    6.014042   221Ap     6.039904   120App    6.086840  
     222Ap     6.109665   223Ap     6.153103   224Ap     6.185996  
     225Ap     6.330239   226Ap     6.443320   227Ap     6.603601  
     228Ap     6.744743   229Ap     6.840664   230Ap     6.991025  
     231Ap     7.062137   232Ap     7.140345   233Ap     7.186440  
     234Ap     7.321556   121App   10.002622   235Ap    10.041390  
     122App   10.051251   236Ap    10.053897   123App   10.055479  
     237Ap    10.072802   124App   10.085052   238Ap    10.106453  
     239Ap    10.155455   240Ap    10.409347   125App   12.532080  
     241Ap    12.554993   126App   12.572558   242Ap    12.641455  
     243Ap    12.721713   244Ap    17.200372   245Ap    24.420773  
     246Ap    24.738670   247Ap    34.036836   248Ap    34.091248  
     249Ap    34.544573   127App   83.991992   250Ap    84.032011  
     251Ap    84.279398   252Ap    88.457216   253Ap   289.147151  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66389824451420

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4992427820119474
    Two-Electron Energy =                 266.3923126531703929
    Total Energy =                       -243.6638982445142005



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:     0.0103      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0103      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0261      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 15:34:18 2019
Module time:
	user time   =      62.29 seconds =       1.04 minutes
	system time =       0.84 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =     600.93 seconds =      10.02 minutes
	system time =       9.92 seconds =       0.17 minutes
	total time  =        228 seconds =       3.80 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:34:18 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6638982445142005 [Eh]
	 Singles Energy            =      -0.0000000000001087 [Eh]
	 Same-Spin Energy          =      -0.2393221559193141 [Eh]
	 Opposite-Spin Energy      =      -0.8068954192341941 [Eh]
	 Correlation Energy        =      -1.0462175751536167 [Eh]
	 Total Energy              =    -244.7101158196678057 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797740519731047 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682745030810328 [Eh]
	 SCS Correlation Energy    =      -1.0480485550542460 [Eh]
	 SCS Total Energy          =    -244.7119467995684374 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:34:22 2019
Module time:
	user time   =      13.09 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     614.02 seconds =      10.23 minutes
	system time =      10.38 seconds =       0.17 minutes
	total time  =        232 seconds =       3.87 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71011581966781)

   ==> 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 g5
*** at Tue Mar 12 15:34:22 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =  320.725387905195419

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7645139576E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.43432681330341   -2.88434e+02   2.64589e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -427.35731834332717   -1.38923e+02   2.53844e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -408.81405730672270    1.85433e+01   2.23291e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -492.21449285647242   -8.34004e+01   1.37819e-01 DIIS
   @DF-RHF iter   4:  -445.20520941585357    4.70093e+01   1.20210e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   5:  -523.07824306671534   -7.78730e+01   5.56730e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -535.22890667476031   -1.21507e+01   4.54176e-02 DIIS
   @DF-RHF iter   7:  -540.05155226424267   -4.82265e+00   1.13063e-02 DIIS
   @DF-RHF iter   8:  -540.22021700267646   -1.68665e-01   4.35063e-03 DIIS
   @DF-RHF iter   9:  -540.24337096060822   -2.31540e-02   8.74609e-04 DIIS
   @DF-RHF iter  10:  -540.24489533559927   -1.52437e-03   5.46437e-04 DIIS
   @DF-RHF iter  11:  -540.24537022274399   -4.74887e-04   2.93807e-04 DIIS
   @DF-RHF iter  12:  -540.24556881994567   -1.98597e-04   8.59149e-05 DIIS
   @DF-RHF iter  13:  -540.24558808870847   -1.92688e-05   2.65789e-05 DIIS
   @DF-RHF iter  14:  -540.24559063643312   -2.54772e-06   8.14959e-06 DIIS
   @DF-RHF iter  15:  -540.24559085956389   -2.23131e-07   2.67691e-06 DIIS
   @DF-RHF iter  16:  -540.24559089515856   -3.55947e-08   8.35776e-07 DIIS
   @DF-RHF iter  17:  -540.24559089754257   -2.38401e-09   2.30693e-07 DIIS
   @DF-RHF iter  18:  -540.24559089774880   -2.06228e-10   8.90857e-08 DIIS
   @DF-RHF iter  19:  -540.24559089777449   -2.56932e-11   2.36396e-08 DIIS
   @DF-RHF iter  20:  -540.24559089777597   -1.47793e-12   5.78226e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.665981     2Ap   -15.648197     3Ap   -15.615132  
       4Ap   -11.454506     5Ap   -11.333501     6Ap    -7.589655  
       7Ap    -5.439295     8Ap    -5.437843     1App   -5.437155  
       9Ap    -2.133291    10Ap    -2.132794     2App   -2.132064  
       3App   -2.130755    11Ap    -2.130698    12Ap    -1.382228  
      13Ap    -1.252168    14Ap    -1.223552    15Ap    -1.008730  
      16Ap    -0.901531    17Ap    -0.838789    18Ap    -0.793174  
      19Ap    -0.755088    20Ap    -0.732029     4App   -0.695807  
      21Ap    -0.691377    22Ap    -0.666813     5App   -0.619734  
      23Ap    -0.611202     6App   -0.485134     7App   -0.445825  
      24Ap    -0.267163    25Ap    -0.257693     8App   -0.254599  

    Virtual:                                                              

      26Ap     0.109415    27Ap     0.142453     9App    0.146584  
      28Ap     0.174817    29Ap     0.193414    30Ap     0.216004  
      10App    0.220745    31Ap     0.237744    32Ap     0.302640  
      33Ap     0.335553    34Ap     0.378768    35Ap     0.455258  
      36Ap     0.462642    37Ap     0.501608    38Ap     0.570911  
      11App    0.587036    39Ap     0.625650    40Ap     0.641881  
      12App    0.657828    41Ap     0.662083    13App    0.686147  
      42Ap     0.686737    43Ap     0.692610    44Ap     0.705869  
      14App    0.724880    45Ap     0.733976    15App    0.739556  
      46Ap     0.745151    47Ap     0.777359    48Ap     0.807994  
      49Ap     0.827769    16App    0.832948    50Ap     0.858978  
      51Ap     0.878914    52Ap     0.899820    17App    0.950764  
      53Ap     0.973099    54Ap     0.982518    18App    1.001825  
      55Ap     1.049015    56Ap     1.069101    19App    1.071502  
      57Ap     1.106474    58Ap     1.195128    59Ap     1.249056  
      60Ap     1.313823    20App    1.343705    61Ap     1.350243  
      21App    1.416302    62Ap     1.449647    22App    1.470256  
      23App    1.526556    63Ap     1.549118    24App    1.549546  
      64Ap     1.579606    65Ap     1.644356    25App    1.726951  
      26App    1.797377    66Ap     1.875358    67Ap     1.967207  
      27App    1.974409    68Ap     2.007874    28App    2.021155  
      69Ap     2.056471    70Ap     2.093123    29App    2.094804  
      71Ap     2.111222    72Ap     2.145549    73Ap     2.188253  
      30App    2.191845    74Ap     2.246668    75Ap     2.294221  
      76Ap     2.307468    77Ap     2.418868    78Ap     2.462723  
      31App    2.544584    79Ap     2.555711    80Ap     2.592573  
      81Ap     2.640049    82Ap     2.705076    32App    2.742722  
      83Ap     2.781129    33App    2.794908    34App    2.835565  
      35App    2.914838    84Ap     2.923024    36App    3.065486  
      37App    3.120765    85Ap     3.193359    38App    3.236736  
      86Ap     3.264716    87Ap     3.304032    88Ap     3.347166  
      89Ap     3.407402    90Ap     3.494171    91Ap     3.561322  
      92Ap     3.564222    93Ap     3.960696    94Ap     4.021917  
      39App   19.280982    95Ap    19.323319    96Ap    19.433673  
      97Ap    56.612114  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24559089777597

   => Energetics <=

    Nuclear Repulsion Energy =            320.7253879051954186
    One-Electron Energy =               -1485.6149524304955776
    Two-Electron Energy =                 624.6439736275241330
    Total Energy =                       -540.2455908977759691


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.834976151742     1.891444442799     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14698  B =      0.00706  C =      0.00675 [cm^-1]
  Rotational constants: A =   4406.45307  B =    211.68257  C =    202.24682 [MHz]
  Nuclear repulsion =  320.725387905195419

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3584991240E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38463407205609   -5.40385e+02   1.34484e-02 
   @DF-RHF iter   1:  -540.53443797765897   -1.49804e-01   4.47012e-04 
   @DF-RHF iter   2:  -540.53596455473109   -1.52658e-03   8.90497e-05 DIIS
   @DF-RHF iter   3:  -540.53609408984130   -1.29535e-04   3.69118e-05 DIIS
   @DF-RHF iter   4:  -540.53611306293988   -1.89731e-05   9.98160e-06 DIIS
   @DF-RHF iter   5:  -540.53611598731038   -2.92437e-06   3.21650e-06 DIIS
   @DF-RHF iter   6:  -540.53611619138610   -2.04076e-07   1.07220e-06 DIIS
   @DF-RHF iter   7:  -540.53611622619815   -3.48120e-08   2.35561e-07 DIIS
   @DF-RHF iter   8:  -540.53611622763242   -1.43427e-09   9.68264e-08 DIIS
   @DF-RHF iter   9:  -540.53611622788230   -2.49884e-10   2.72345e-08 DIIS
   @DF-RHF iter  10:  -540.53611622790629   -2.39879e-11   1.06993e-08 DIIS
   @DF-RHF iter  11:  -540.53611622790822   -1.93268e-12   2.78499e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.660999     2Ap   -15.646584     3Ap   -15.612509  
       4Ap   -11.449545     5Ap   -11.325226     6Ap    -7.606015  
       7Ap    -5.454572     8Ap    -5.454253     1App   -5.453952  
       9Ap    -2.148850    10Ap    -2.148630     2App   -2.148253  
       3App   -2.147910    11Ap    -2.147894    12Ap    -1.392416  
      13Ap    -1.263330    14Ap    -1.235314    15Ap    -1.015664  
      16Ap    -0.905549    17Ap    -0.836951    18Ap    -0.790874  
      19Ap    -0.765898    20Ap    -0.728938     4App   -0.694249  
      21Ap    -0.693025    22Ap    -0.662999     5App   -0.617387  
      23Ap    -0.609553     6App   -0.483309     7App   -0.445188  
      24Ap    -0.280130    25Ap    -0.271053     8App   -0.267922  

    Virtual:                                                              

      26Ap     0.026279    27Ap     0.049887    28Ap     0.073651  
       9App    0.085035    29Ap     0.085839    30Ap     0.094018  
      31Ap     0.096449    10App    0.113563    32Ap     0.122620  
      11App    0.122961    33Ap     0.129677    34Ap     0.154851  
      12App    0.163029    35Ap     0.163198    36Ap     0.178285  
      13App    0.184318    14App    0.207282    37Ap     0.207662  
      38Ap     0.212973    15App    0.215040    39Ap     0.223674  
      40Ap     0.240494    16App    0.241231    41Ap     0.248585  
      42Ap     0.261310    17App    0.262490    43Ap     0.266796  
      44Ap     0.279627    45Ap     0.286120    46Ap     0.289810  
      18App    0.292104    47Ap     0.306831    48Ap     0.316723  
      19App    0.319212    49Ap     0.325083    20App    0.330978  
      50Ap     0.337733    51Ap     0.343394    21App    0.350055  
      52Ap     0.356082    53Ap     0.368536    22App    0.372335  
      54Ap     0.384351    55Ap     0.392982    56Ap     0.403631  
      57Ap     0.413789    23App    0.414925    58Ap     0.419110  
      24App    0.426425    25App    0.438932    59Ap     0.444643  
      60Ap     0.448531    26App    0.450147    61Ap     0.464503  
      27App    0.467659    62Ap     0.468529    63Ap     0.482516  
      64Ap     0.491733    28App    0.501705    65Ap     0.508752  
      66Ap     0.529058    67Ap     0.534368    68Ap     0.539690  
      69Ap     0.542242    29App    0.545357    70Ap     0.555672  
      30App    0.567692    71Ap     0.568500    72Ap     0.576224  
      31App    0.578692    73Ap     0.586943    74Ap     0.592406  
      32App    0.600286    75Ap     0.619666    76Ap     0.647050  
      33App    0.657436    34App    0.661683    77Ap     0.665633  
      78Ap     0.692124    79Ap     0.694768    35App    0.696739  
      80Ap     0.718395    36App    0.724173    81Ap     0.726028  
      82Ap     0.741619    37App    0.745375    83Ap     0.758848  
      84Ap     0.813257    85Ap     0.817935    38App    0.818330  
      86Ap     0.854673    39App    0.857189    87Ap     0.871249  
      88Ap     0.885249    89Ap     0.890443    90Ap     0.893598  
      40App    0.911991    91Ap     0.923259    41App    0.929433  
      92Ap     0.950423    93Ap     0.969524    94Ap     0.998649  
      95Ap     1.028969    96Ap     1.049921    42App    1.050342  
      97Ap     1.083416    43App    1.088940    98Ap     1.097676  
      99Ap     1.108849    44App    1.121195   100Ap     1.128590  
     101Ap     1.158902   102Ap     1.169033    45App    1.174114  
     103Ap     1.178207    46App    1.191823   104Ap     1.203844  
     105Ap     1.214508    47App    1.217533    48App    1.223395  
     106Ap     1.247518    49App    1.250534    50App    1.254219  
     107Ap     1.255673   108Ap     1.262415   109Ap     1.286443  
     110Ap     1.291547    51App    1.292304   111Ap     1.311674  
      52App    1.336528   112Ap     1.351431   113Ap     1.359009  
      53App    1.363586    54App    1.412737    55App    1.418730  
     114Ap     1.422684   115Ap     1.437409   116Ap     1.454319  
      56App    1.504955   117Ap     1.506697   118Ap     1.514317  
     119Ap     1.530802   120Ap     1.552617    57App    1.573749  
     121Ap     1.593330   122Ap     1.612619    58App    1.643687  
     123Ap     1.645670   124Ap     1.659878   125Ap     1.685276  
      59App    1.711635   126Ap     1.718054   127Ap     1.747480  
     128Ap     1.752145   129Ap     1.756675    60App    1.763073  
     130Ap     1.808656    61App    1.837079   131Ap     1.844949  
      62App    1.852537    63App    1.893887   132Ap     1.913252  
      64App    1.942072   133Ap     1.970200    65App    1.995159  
     134Ap     1.998839   135Ap     2.031036    66App    2.033452  
     136Ap     2.058469   137Ap     2.091666   138Ap     2.128024  
      67App    2.130706   139Ap     2.132205   140Ap     2.137135  
     141Ap     2.195384   142Ap     2.261659    68App    2.301466  
     143Ap     2.338934   144Ap     2.400499   145Ap     2.483519  
     146Ap     2.535419   147Ap     2.554890   148Ap     2.618943  
     149Ap     2.674607    69App    2.709109    70App    2.764019  
     150Ap     2.775338    71App    2.827783   151Ap     2.910667  
     152Ap     2.936541   153Ap     2.980507    72App    3.002705  
     154Ap     3.055585   155Ap     3.071831    73App    3.106366  
     156Ap     3.112758   157Ap     3.128192    74App    3.141886  
     158Ap     3.179324   159Ap     3.198696    75App    3.215362  
     160Ap     3.224911    76App    3.259015    77App    3.279015  
     161Ap     3.309705    78App    3.329636   162Ap     3.338545  
     163Ap     3.400937   164Ap     3.416311    79App    3.418590  
      80App    3.427099   165Ap     3.427490    81App    3.443330  
     166Ap     3.455451    82App    3.468816   167Ap     3.475214  
      83App    3.508796   168Ap     3.518605   169Ap     3.556503  
     170Ap     3.583482    84App    3.598575   171Ap     3.599725  
      85App    3.609799   172Ap     3.615423    86App    3.615444  
      87App    3.626461   173Ap     3.646433    88App    3.678372  
     174Ap     3.692347   175Ap     3.699367   176Ap     3.719115  
     177Ap     3.733260    89App    3.758021    90App    3.781856  
      91App    3.784308   178Ap     3.787220   179Ap     3.796006  
     180Ap     3.838476   181Ap     3.869782    92App    3.881733  
     182Ap     3.928060    93App    3.959645   183Ap     4.001954  
      94App    4.039764   184Ap     4.047626   185Ap     4.071979  
     186Ap     4.093053    95App    4.109952    96App    4.150070  
      97App    4.188300   187Ap     4.190112   188Ap     4.230440  
     189Ap     4.265121    98App    4.268315   190Ap     4.286625  
      99App    4.308629   100App    4.336307   191Ap     4.352987  
     192Ap     4.358333   101App    4.360305   102App    4.395762  
     193Ap     4.396864   103App    4.428657   194Ap     4.443258  
     104App    4.491107   195Ap     4.493341   196Ap     4.511825  
     105App    4.521160   197Ap     4.565041   198Ap     4.573525  
     106App    4.574938   199Ap     4.617538   200Ap     4.645300  
     201Ap     4.691588   202Ap     4.710939   203Ap     4.732544  
     204Ap     4.747081   205Ap     4.778048   107App    4.790534  
     206Ap     4.875141   207Ap     4.957047   208Ap     5.019739  
     209Ap     5.047914   210Ap     5.070237   108App    5.109524  
     211Ap     5.137411   109App    5.143072   110App    5.150185  
     212Ap     5.158930   213Ap     5.172772   111App    5.185031  
     214Ap     5.218141   112App    5.247774   113App    5.282718  
     215Ap     5.301875   114App    5.330608   216Ap     5.395811  
     115App    5.397975   217Ap     5.403311   218Ap     5.496468  
     219Ap     5.513993   116App    5.533856   117App    5.543862  
     220Ap     5.591881   221Ap     5.639121   118App    5.656663  
     119App    5.686461   222Ap     5.696793   223Ap     5.710737  
     120App    5.747306   224Ap     5.761442   225Ap     5.817389  
     121App    5.888246   226Ap     5.918206   122App    5.943220  
     227Ap     5.964549   123App    5.972205   124App    6.008071  
     228Ap     6.013577   229Ap     6.096800   230Ap     6.141622  
     125App    6.168372   231Ap     6.186170   126App    6.230736  
     232Ap     6.243154   233Ap     6.291527   234Ap     6.327664  
     235Ap     6.479509   236Ap     6.587583   237Ap     6.751175  
     238Ap     6.883877   239Ap     6.987290   240Ap     7.149695  
     241Ap     7.206872   242Ap     7.274191   243Ap     7.351793  
     244Ap     7.470089   245Ap    24.565722   246Ap    24.854680  
     247Ap    34.172830   248Ap    34.249142   249Ap    34.693399  
     127App   35.365083   250Ap    35.399172   251Ap    35.616023  
     252Ap    43.928200   253Ap   118.893751  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53611622790822

   => Energetics <=

    Nuclear Repulsion Energy =            320.7253879051954186
    One-Electron Energy =               -1485.7931221493840894
    Two-Electron Energy =                 624.5316180162803903
    Total Energy =                       -540.5361162279082237



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:   181.1764      Y:    89.3578      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -186.8010      Y:   -91.6640      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.6247      Y:    -2.3062      Z:     0.0000     Total:     6.0791

  Dipole Moment: [D]
     X:   -14.2965      Y:    -5.8616      Z:     0.0000     Total:    15.4515


*** tstop() called on g5 at Tue Mar 12 15:34:49 2019
Module time:
	user time   =      66.94 seconds =       1.12 minutes
	system time =       0.86 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =     680.99 seconds =      11.35 minutes
	system time =      11.24 seconds =       0.19 minutes
	total time  =        259 seconds =       4.32 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:34:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5361162279082237 [Eh]
	 Singles Energy            =      -0.0000000000000521 [Eh]
	 Same-Spin Energy          =      -0.4593598104288282 [Eh]
	 Opposite-Spin Energy      =      -1.1979135259584122 [Eh]
	 Correlation Energy        =      -1.6572733363872925 [Eh]
	 Total Energy              =    -542.1933895642955576 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1531199368096094 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4374962311500945 [Eh]
	 SCS Correlation Energy    =      -1.5906161679597561 [Eh]
	 SCS Total Energy          =    -542.1267323958679754 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:34:58 2019
Module time:
	user time   =      16.93 seconds =       0.28 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =          9 seconds =       0.15 minutes
Total time:
	user time   =     697.93 seconds =      11.63 minutes
	system time =      11.86 seconds =       0.20 minutes
	total time  =        268 seconds =       4.47 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19338956429556)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.050065583751        0.000000000000        0.000000000000
        2     -542.193389564296      -89.937159369450      -89.937159369450

   => 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   -89.937159
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 g5
*** at Tue Mar 12 15:34:58 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7667652026E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.95862294819938   -3.09586e+01   2.58940e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -168.56833088698380   -1.37610e+02   2.76929e-01 
   @DF-RHF iter   2:  -290.06453202451945   -1.21496e+02   1.55509e-01 DIIS
   @DF-RHF iter   3:  -295.23960773005331   -5.17508e+00   3.26073e-02 DIIS
   @DF-RHF iter   4:  -296.68063472888304   -1.44103e+00   7.79815e-03 DIIS
   @DF-RHF iter   5:  -296.72424337998075   -4.36087e-02   1.43275e-03 DIIS
   @DF-RHF iter   6:  -296.72668247380403   -2.43909e-03   1.65231e-04 DIIS
   @DF-RHF iter   7:  -296.72674965385136   -6.71800e-05   2.62098e-05 DIIS
   @DF-RHF iter   8:  -296.72675336806753   -3.71422e-06   5.63671e-06 DIIS
   @DF-RHF iter   9:  -296.72675349983433   -1.31767e-07   6.98847e-07 DIIS
   @DF-RHF iter  10:  -296.72675350235085   -2.51651e-09   2.45208e-07 DIIS
   @DF-RHF iter  11:  -296.72675350256782   -2.16971e-10   2.85394e-08 DIIS
   @DF-RHF iter  12:  -296.72675350257236   -4.54747e-12   4.26946e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437741     2Ap    -5.286259     3Ap    -5.286078  
       1App   -5.285990     4Ap    -1.979794     5Ap    -1.979756  
       2App   -1.979679     3App   -1.979482     6Ap    -1.979471  
       7Ap    -0.584361     4App   -0.105890     8Ap    -0.105672  
       9Ap    -0.104877  

    Virtual:                                                              

      10Ap     0.185136    11Ap     0.236807    12Ap     0.288262  
       5App    0.324087    13Ap     0.330669    14Ap     0.345929  
      15Ap     0.415177    16Ap     0.439350    17Ap     0.468271  
       6App    0.506652    18Ap     0.515958    19Ap     0.582531  
       7App    0.619412    20Ap     0.619963    21Ap     0.639900  
      22Ap     0.702184    23Ap     0.715115     8App    0.723711  
      24Ap     0.775620    25Ap     0.804013     9App    0.805503  
      10App    0.831744    26Ap     0.837999    27Ap     0.862021  
      28Ap     0.881422    29Ap     0.885398    11App    0.889320  
      12App    0.890560    30Ap     0.899074    31Ap     0.942622  
      13App    0.975338    32Ap     1.036761    33Ap     1.072628  
      34Ap     1.115830    35Ap     1.167667    36Ap     1.225826  
      37Ap     1.288527    38Ap     1.346445    39Ap     1.387923  
      14App    1.613913    40Ap     1.685593    41Ap     1.755058  
      42Ap     1.822193    43Ap     1.869581    44Ap     1.890016  
      45Ap     1.942925    46Ap     1.962019    15App    2.038912  
      47Ap     2.057928    16App    2.127538    48Ap     2.175284  
      49Ap     2.205557    17App    2.210188    18App    2.243084  
      50Ap     2.272071    19App    2.274381    20App    2.345930  
      51Ap     2.356234    21App    2.392016    52Ap     2.397039  
      53Ap     2.425725    54Ap     2.480543    55Ap     2.495703  
      22App    2.503282    56Ap     2.547056    23App    2.569617  
      57Ap     2.692306    58Ap     2.741594    59Ap     2.782586  
      24App    2.800480    60Ap     2.815065    25App    2.953976  
      61Ap     2.967175    26App    2.975691    62Ap     3.050983  
      63Ap     3.081862    64Ap     3.182072    27App    3.221206  
      65Ap     3.264681    66Ap     3.302483    67Ap     3.321254  
      68Ap     3.374731    69Ap     3.458650    70Ap     3.536323  
      28App    3.543778    71Ap     3.611749    72Ap     3.696380  
      73Ap     3.989535    29App    4.016770    30App    4.061097  
      31App    4.114877    32App    4.152879    33App    4.171013  
      34App    4.246568    35App    4.333107    74Ap     4.363270  
      75Ap     4.433991    76Ap     4.462724    36App    4.463255  
      37App    4.489003    77Ap     4.556533    78Ap     4.717234  
      79Ap     4.878307    80Ap     4.983687    81Ap     5.086912  
      82Ap     5.143392    38App    5.263715    83Ap     5.296138  
      84Ap     5.515494    85Ap     5.941583    86Ap     6.273051  
      87Ap     6.333994    88Ap     6.411353    89Ap     6.455951  
      39App   19.430795    90Ap    19.466841    91Ap    19.552839  
      92Ap    19.580502    93Ap    19.763249    94Ap    26.797461  
      95Ap    26.920550    96Ap    27.052493    97Ap    56.756378  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72675350257236

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2634059534325388
    Two-Electron Energy =                 228.5366524508601458
    Total Energy =                       -296.7267535025723646


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3674989057E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73122241665993   -2.96731e+02   1.15955e-03 
   @DF-RHF iter   1:  -296.74240716236761   -1.11847e-02   1.57726e-04 
   @DF-RHF iter   2:  -296.74343000180733   -1.02284e-03   4.97111e-05 DIIS
   @DF-RHF iter   3:  -296.74356883887452   -1.38837e-04   1.40944e-05 DIIS
   @DF-RHF iter   4:  -296.74357338144364   -4.54257e-06   4.45207e-06 DIIS
   @DF-RHF iter   5:  -296.74357405570748   -6.74264e-07   9.90559e-07 DIIS
   @DF-RHF iter   6:  -296.74357409640919   -4.07017e-08   4.76505e-07 DIIS
   @DF-RHF iter   7:  -296.74357410519343   -8.78424e-09   6.01916e-08 DIIS
   @DF-RHF iter   8:  -296.74357410544036   -2.46928e-10   1.02728e-08 DIIS
   @DF-RHF iter   9:  -296.74357410544269   -2.33058e-12   2.58794e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464591     2Ap    -5.312776     1App   -5.312775  
       3Ap    -5.312774     4Ap    -2.006676     5Ap    -2.006675  
       2App   -2.006675     6Ap    -2.006669     3App   -2.006668  
       7Ap    -0.607665     4App   -0.126065     8Ap    -0.126040  
       9Ap    -0.126021  

    Virtual:                                                              

      10Ap     0.126990    11Ap     0.155450    12Ap     0.177252  
       5App    0.182653    13Ap     0.186859    14Ap     0.195628  
       6App    0.215707    15Ap     0.216007    16Ap     0.238287  
      17Ap     0.252629    18Ap     0.265392     7App    0.276970  
      19Ap     0.287169     8App    0.298170    20Ap     0.303039  
      21Ap     0.318666    22Ap     0.326467     9App    0.332728  
      23Ap     0.338461    10App    0.344471    24Ap     0.350167  
      11App    0.362376    25Ap     0.368546    26Ap     0.376171  
      12App    0.387345    27Ap     0.388893    28Ap     0.395766  
      29Ap     0.407703    30Ap     0.416022    13App    0.434611  
      31Ap     0.436074    14App    0.437696    32Ap     0.440281  
      15App    0.449174    33Ap     0.467858    34Ap     0.474791  
      35Ap     0.482092    16App    0.494384    17App    0.499510  
      36Ap     0.500538    37Ap     0.502429    38Ap     0.517161  
      39Ap     0.544846    18App    0.547406    40Ap     0.552934  
      19App    0.553989    41Ap     0.568120    20App    0.570946  
      42Ap     0.571513    43Ap     0.589997    21App    0.600519  
      44Ap     0.608060    45Ap     0.617835    46Ap     0.621520  
      22App    0.622539    47Ap     0.637216    48Ap     0.657533  
      23App    0.662186    49Ap     0.671641    50Ap     0.677865  
      51Ap     0.686742    24App    0.697867    52Ap     0.699685  
      53Ap     0.702651    54Ap     0.715856    25App    0.719390  
      26App    0.728203    27App    0.743999    55Ap     0.748929  
      56Ap     0.770092    28App    0.781211    57Ap     0.781344  
      29App    0.783693    58Ap     0.810709    59Ap     0.819525  
      30App    0.831756    60Ap     0.832551    61Ap     0.849510  
      31App    0.852521    62Ap     0.852821    63Ap     0.867659  
      64Ap     0.875281    65Ap     0.894046    32App    0.907406  
      66Ap     0.907824    67Ap     0.922158    33App    0.936527  
      68Ap     0.946993    69Ap     1.000293    70Ap     1.005607  
      34App    1.021755    35App    1.025352    71Ap     1.038735  
      72Ap     1.055477    73Ap     1.070991    74Ap     1.093158  
      75Ap     1.138574    76Ap     1.139930    36App    1.145487  
      77Ap     1.185291    78Ap     1.223803    79Ap     1.288424  
      80Ap     1.308638    81Ap     1.334375    37App    1.346566  
      82Ap     1.380800    38App    1.381652    39App    1.386753  
      83Ap     1.390485    84Ap     1.393461    40App    1.397618  
      41App    1.417626    85Ap     1.427826    86Ap     1.431709  
      87Ap     1.438842    42App    1.440760    88Ap     1.464877  
      43App    1.483131    89Ap     1.491713    90Ap     1.504399  
      44App    1.509913    91Ap     1.520812    45App    1.542312  
      92Ap     1.550173    46App    1.566263    93Ap     1.574491  
      94Ap     1.601646    95Ap     1.609880    96Ap     1.620504  
      47App    1.635330    48App    1.640839    97Ap     1.643648  
      98Ap     1.659327    49App    1.671676    99Ap     1.681318  
     100Ap     1.686980    50App    1.716595   101Ap     1.720093  
     102Ap     1.726324    51App    1.737859   103Ap     1.738919  
      52App    1.748975   104Ap     1.764431    53App    1.780423  
     105Ap     1.785721   106Ap     1.813752    54App    1.832554  
     107Ap     1.833355   108Ap     1.857265   109Ap     1.880147  
     110Ap     1.894796    55App    1.922652   111Ap     1.924348  
     112Ap     1.928049   113Ap     1.950074   114Ap     1.964828  
      56App    1.985750    57App    2.034544   115Ap     2.039975  
      58App    2.047060   116Ap     2.058371   117Ap     2.085268  
      59App    2.088845   118Ap     2.101576   119Ap     2.147024  
     120Ap     2.162613    60App    2.183948   121Ap     2.203083  
     122Ap     2.244640    61App    2.260110   123Ap     2.273462  
      62App    2.315172   124Ap     2.349546   125Ap     2.417507  
      63App    2.490033   126Ap     2.499209    64App    2.525521  
     127Ap     2.530673   128Ap     2.587530   129Ap     2.610351  
     130Ap     2.624520   131Ap     2.679566    65App    2.718623  
     132Ap     2.735788    66App    2.793194   133Ap     2.861232  
     134Ap     2.914140   135Ap     3.013318   136Ap     3.026112  
     137Ap     3.168602   138Ap     3.223560   139Ap     3.248488  
     140Ap     3.360584   141Ap     3.387680   142Ap     3.597309  
     143Ap     3.640319    67App    3.726032    68App    3.749791  
     144Ap     3.751134    69App    3.755633    70App    3.780580  
     145Ap     3.782304   146Ap     3.788841    71App    3.807330  
     147Ap     3.822846    72App    3.854327    73App    3.936481  
     148Ap     3.940788    74App    3.962583    75App    3.975497  
     149Ap     3.988708   150Ap     4.017355    76App    4.025731  
     151Ap     4.038940    77App    4.056491    78App    4.122248  
      79App    4.125995   152Ap     4.152112   153Ap     4.170129  
     154Ap     4.193585   155Ap     4.245453    80App    4.281598  
     156Ap     4.286562   157Ap     4.318597   158Ap     4.332546  
     159Ap     4.354492    81App    4.355357    82App    4.435109  
     160Ap     4.440298    83App    4.472022   161Ap     4.493655  
      84App    4.504661   162Ap     4.511027   163Ap     4.556749  
      85App    4.588034   164Ap     4.623084   165Ap     4.664669  
      86App    4.692185   166Ap     4.705678    87App    4.708943  
     167Ap     4.719059    88App    4.735666    89App    4.758202  
     168Ap     4.769536    90App    4.804066   169Ap     4.809087  
     170Ap     4.817155    91App    4.824426   171Ap     4.838242  
     172Ap     4.847351   173Ap     4.884524    92App    4.890771  
      93App    4.897449    94App    4.943965   174Ap     4.945055  
      95App    4.952284   175Ap     4.967803    96App    4.972020  
      97App    4.983630   176Ap     4.985537   177Ap     4.993084  
      98App    5.000475   178Ap     5.019565    99App    5.040944  
     179Ap     5.043697   180Ap     5.070583   181Ap     5.104886  
     100App    5.117939   101App    5.165124   182Ap     5.169451  
     183Ap     5.188111   102App    5.234441   184Ap     5.247207  
     185Ap     5.264960   186Ap     5.279307   187Ap     5.308421  
     188Ap     5.331865   103App    5.338522   189Ap     5.366703  
     190Ap     5.391590   191Ap     5.445641   192Ap     5.495070  
     193Ap     5.529731   104App    5.538140   194Ap     5.572693  
     195Ap     5.592973   196Ap     5.662478   197Ap     5.695228  
     198Ap     5.753892   199Ap     5.847853   200Ap     5.903070  
     201Ap     5.925125   202Ap     5.985405   105App    6.023768  
     203Ap     6.031606   106App    6.141631   204Ap     6.181120  
     205Ap     6.264161   206Ap     6.280076   107App    6.291053  
     108App    6.378538   207Ap     6.419935   109App    6.437885  
     110App    6.527084   111App    6.533129   208Ap     6.537109  
     112App    6.588150   209Ap     6.633500   113App    6.675739  
     210Ap     6.681662   114App    6.832904   211Ap     6.839452  
     212Ap     6.854359   115App    6.862285   213Ap     6.997527  
     214Ap     7.042697   116App    7.119922   215Ap     7.176358  
     216Ap     7.206990   117App    7.275235   118App    7.373823  
     217Ap     7.383109   119App    7.403507   120App    7.445633  
     121App    7.492370   122App    7.496003   218Ap     7.523821  
     123App    7.591570   124App    7.644425   219Ap     7.669820  
     220Ap     7.739847   125App    7.811877   221Ap     7.907864  
     126App    7.943026   222Ap     7.994520   223Ap     8.016796  
     224Ap     8.126828   225Ap     8.167779   226Ap     8.260856  
     227Ap     8.403486   228Ap     8.454023   229Ap     8.777393  
     230Ap     8.793062   231Ap     8.907673   232Ap     8.938980  
     233Ap     9.043933   234Ap     9.490852   235Ap     9.552467  
     236Ap     9.585914   237Ap     9.657684   238Ap     9.898099  
     239Ap     9.908170   240Ap    11.530456   241Ap    11.737691  
     242Ap    15.008073   243Ap    15.077827   244Ap    15.426938  
     127App   35.504441   245Ap    35.534488   246Ap    35.743100  
     247Ap    44.048047   248Ap    67.444423   249Ap    67.613059  
     250Ap    94.770279   251Ap    94.861595   252Ap    95.321587  
     253Ap   119.029246  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357410544269

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430053812468941
    Two-Electron Energy =                 227.8994312758042327
    Total Energy =                       -296.7435741054426899



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:   185.8926      Y:    89.6341      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -193.3289      Y:   -93.2205      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.4363      Y:    -3.5864      Z:     0.0000     Total:     8.2560

  Dipole Moment: [D]
     X:   -18.9013      Y:    -9.1156      Z:     0.0000     Total:    20.9846


*** tstop() called on g5 at Tue Mar 12 15:35:21 2019
Module time:
	user time   =      60.04 seconds =       1.00 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =     758.36 seconds =      12.64 minutes
	system time =      12.53 seconds =       0.21 minutes
	total time  =        291 seconds =       4.85 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:35:21 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435741054426899 [Eh]
	 Singles Energy            =      -0.0000000000000085 [Eh]
	 Same-Spin Energy          =      -0.2126102205579458 [Eh]
	 Opposite-Spin Energy      =      -0.3832309451558703 [Eh]
	 Correlation Energy        =      -0.5958411657138246 [Eh]
	 Total Energy              =    -297.3394152711564971 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708700735193153 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4598771341870443 [Eh]
	 SCS Correlation Energy    =      -0.5307472077063682 [Eh]
	 SCS Total Energy          =    -297.2743213131490734 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:35:28 2019
Module time:
	user time   =      12.37 seconds =       0.21 minutes
	system time =       0.40 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes
Total time:
	user time   =     770.73 seconds =      12.85 minutes
	system time =      12.93 seconds =       0.22 minutes
	total time  =        298 seconds =       4.97 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33941527115650)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:35:28 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7667652026E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08925984607245   -2.41089e+02   8.22862e-02 
   @DF-RHF iter   1:  -243.22980380466933   -2.14054e+00   1.04199e-02 
   @DF-RHF iter   2:  -243.36127154563292   -1.31468e-01   4.27584e-03 DIIS
   @DF-RHF iter   3:  -243.38518881243166   -2.39173e-02   1.01862e-03 DIIS
   @DF-RHF iter   4:  -243.38745751406140   -2.26870e-03   2.55599e-04 DIIS
   @DF-RHF iter   5:  -243.38760758735560   -1.50073e-04   9.22831e-05 DIIS
   @DF-RHF iter   6:  -243.38763258414900   -2.49968e-05   2.12784e-05 DIIS
   @DF-RHF iter   7:  -243.38763383804201   -1.25389e-06   5.96468e-06 DIIS
   @DF-RHF iter   8:  -243.38763392690720   -8.88652e-08   1.58930e-06 DIIS
   @DF-RHF iter   9:  -243.38763393358533   -6.67814e-09   4.43821e-07 DIIS
   @DF-RHF iter  10:  -243.38763393417145   -5.86112e-10   1.56221e-07 DIIS
   @DF-RHF iter  11:  -243.38763393423758   -6.61373e-11   4.44892e-08 DIIS
   @DF-RHF iter  12:  -243.38763393424438   -6.79279e-12   1.71762e-08 DIIS
   @DF-RHF iter  13:  -243.38763393424529   -9.09495e-13   5.96046e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793893     2Ap   -15.792194     3Ap   -15.792156  
       4Ap   -11.601137     5Ap   -11.447522     6Ap    -1.525489  
       7Ap    -1.389869     8Ap    -1.375763     9Ap    -1.136101  
      10Ap    -1.037901    11Ap    -0.979986    12Ap    -0.940699  
      13Ap    -0.865198    14Ap    -0.861635     1App   -0.827980  
      15Ap    -0.801303     2App   -0.746804    16Ap    -0.727912  
       3App   -0.623866     4App   -0.594422  

    Virtual:                                                              

      17Ap    -0.027709     5App    0.006397    18Ap     0.010607  
      19Ap     0.026418    20Ap     0.041737    21Ap     0.075255  
      22Ap     0.101057    23Ap     0.108664     6App    0.116017  
      24Ap     0.126424     7App    0.131151    25Ap     0.153765  
      26Ap     0.202849    27Ap     0.217461    28Ap     0.305465  
      29Ap     0.320036    30Ap     0.337768    31Ap     0.373543  
       8App    0.470423    32Ap     0.496998    33Ap     0.521426  
       9App    0.534083    34Ap     0.545300    35Ap     0.564539  
      36Ap     0.574539    37Ap     0.696910    38Ap     0.701921  
      10App    0.723486    39Ap     0.724697    40Ap     0.743309  
      41Ap     0.777912    11App    0.815107    42Ap     0.823277  
      12App    0.837318    43Ap     0.855822    44Ap     0.876870  
      45Ap     0.910318    13App    0.918498    46Ap     0.936569  
      14App    0.942554    47Ap     0.943579    15App    0.945091  
      48Ap     0.952912    49Ap     0.983723    16App    1.050203  
      50Ap     1.052603    51Ap     1.087961    52Ap     1.109674  
      53Ap     1.147883    54Ap     1.186373    17App    1.219860  
      55Ap     1.263598    18App    1.293359    56Ap     1.303871  
      19App    1.305223    20App    1.378838    21App    1.400170  
      57Ap     1.408657    58Ap     1.441865    59Ap     1.520630  
      22App    1.618333    23App    1.666629    60Ap     1.747315  
      61Ap     1.804415    24App    1.849913    62Ap     1.884221  
      25App    1.891830    63Ap     1.936312    26App    1.940781  
      64Ap     1.954976    65Ap     1.980180    66Ap     2.009213  
      67Ap     2.049328    27App    2.066079    68Ap     2.105345  
      69Ap     2.135024    70Ap     2.165205    71Ap     2.274629  
      72Ap     2.333635    28App    2.423634    73Ap     2.425797  
      74Ap     2.432445    75Ap     2.508584    76Ap     2.567393  
      29App    2.595958    77Ap     2.639443    30App    2.653925  
      31App    2.687832    32App    2.778320    78Ap     2.803522  
      33App    2.928272    34App    2.973007    79Ap     3.070224  
      35App    3.115675    80Ap     3.139212    81Ap     3.166894  
      82Ap     3.185320    83Ap     3.267429    84Ap     3.348999  
      85Ap     3.402715    86Ap     3.426077    87Ap     3.809785  
      88Ap     3.876053    36App    7.692288    89Ap     7.708274  
      90Ap     7.749079    91Ap     9.186822    37App   10.121438  
      92Ap    10.122021    38App   10.122710    93Ap    10.140542  
      94Ap    10.312265    39App   53.913046    95Ap    53.983285  
      96Ap    54.175202    97Ap   128.476765  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38763393424529

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9376718784553759
    Two-Electron Energy =                 266.1070060598827354
    Total Energy =                       -243.3876339342452866


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3674989057E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52188449610759   -2.43522e+02   1.33802e-02 
   @DF-RHF iter   1:  -243.66290778137915   -1.41023e-01   4.22680e-04 
   @DF-RHF iter   2:  -243.66383465994900   -9.26879e-04   7.46948e-05 DIIS
   @DF-RHF iter   3:  -243.66389738395381   -6.27240e-05   2.75086e-05 DIIS
   @DF-RHF iter   4:  -243.66390673497318   -9.35102e-06   7.00827e-06 DIIS
   @DF-RHF iter   5:  -243.66390766801334   -9.33040e-07   1.80371e-06 DIIS
   @DF-RHF iter   6:  -243.66390771801781   -5.00045e-08   6.70019e-07 DIIS
   @DF-RHF iter   7:  -243.66390772649368   -8.47587e-09   1.35008e-07 DIIS
   @DF-RHF iter   8:  -243.66390772683073   -3.37053e-10   5.45045e-08 DIIS
   @DF-RHF iter   9:  -243.66390772688703   -5.63034e-11   1.30949e-08 DIIS
   @DF-RHF iter  10:  -243.66390772689181   -4.77485e-12   5.20319e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789508     2Ap   -15.789427     3Ap   -15.787238  
       4Ap   -11.595723     5Ap   -11.440117     6Ap    -1.535199  
       7Ap    -1.400462     8Ap    -1.387141     9Ap    -1.142969  
      10Ap    -1.041992    11Ap    -0.976959    12Ap    -0.938341  
      13Ap    -0.861696    14Ap    -0.858973     1App   -0.826233  
      15Ap    -0.797588     2App   -0.745544    16Ap    -0.727183  
       3App   -0.622272     4App   -0.592855  

    Virtual:                                                              

      17Ap    -0.084124    18Ap    -0.061380    19Ap    -0.056739  
       5App   -0.049697    20Ap    -0.034797    21Ap    -0.029893  
      22Ap    -0.010525     6App   -0.009320    23Ap    -0.004691  
      24Ap     0.011779     7App    0.019359    25Ap     0.032950  
      26Ap     0.044140     8App    0.046002    27Ap     0.055625  
       9App    0.063499    28Ap     0.069963    10App    0.073729  
      29Ap     0.077212    30Ap     0.085629    11App    0.087688  
      31Ap     0.097384    12App    0.110800    32Ap     0.117823  
      33Ap     0.122337    13App    0.128988    34Ap     0.132503  
      35Ap     0.135047    14App    0.148058    36Ap     0.155884  
      37Ap     0.159900    38Ap     0.175262    39Ap     0.177525  
      15App    0.184767    40Ap     0.195803    16App    0.196047  
      41Ap     0.201011    42Ap     0.208235    17App    0.209449  
      43Ap     0.218140    44Ap     0.230199    45Ap     0.238264  
      18App    0.240296    46Ap     0.250748    19App    0.261280  
      47Ap     0.269753    48Ap     0.273989    49Ap     0.286732  
      50Ap     0.301624    20App    0.301680    51Ap     0.311875  
      52Ap     0.317437    21App    0.317697    22App    0.331063  
      53Ap     0.339452    23App    0.346741    54Ap     0.347570  
      55Ap     0.363118    56Ap     0.371144    57Ap     0.376694  
      24App    0.388735    58Ap     0.406378    59Ap     0.416547  
      60Ap     0.424943    25App    0.425658    61Ap     0.427490  
      62Ap     0.434046    26App    0.441896    63Ap     0.444905  
      64Ap     0.458570    65Ap     0.470580    27App    0.479683  
      66Ap     0.491385    67Ap     0.508975    68Ap     0.522306  
      69Ap     0.531854    28App    0.534681    29App    0.546508  
      30App    0.557744    70Ap     0.559576    71Ap     0.577509  
      31App    0.582339    72Ap     0.594139    32App    0.596031  
      33App    0.615729    73Ap     0.621630    74Ap     0.633237  
      34App    0.636465    75Ap     0.649068    76Ap     0.665963  
      35App    0.683685    77Ap     0.694488    78Ap     0.700784  
      79Ap     0.719123    36App    0.739844    80Ap     0.747810  
      81Ap     0.757466    82Ap     0.761289    83Ap     0.770842  
      37App    0.778464    84Ap     0.793922    38App    0.796806  
      85Ap     0.796846    86Ap     0.826043    87Ap     0.842460  
      88Ap     0.875612    89Ap     0.892308    90Ap     0.920339  
      39App    0.929812    91Ap     0.958633    92Ap     0.966114  
      40App    0.966660    93Ap     0.985959    41App    0.994773  
      94Ap     1.016010    95Ap     1.031395    96Ap     1.033426  
      97Ap     1.054648    42App    1.057642    43App    1.065999  
      98Ap     1.087846    44App    1.091610    45App    1.119446  
      99Ap     1.130715   100Ap     1.151039    46App    1.177018  
     101Ap     1.181871    47App    1.207317   102Ap     1.218841  
      48App    1.247233   103Ap     1.266854    49App    1.292155  
     104Ap     1.294673   105Ap     1.310392   106Ap     1.318908  
     107Ap     1.343474    50App    1.374216   108Ap     1.377846  
     109Ap     1.394362   110Ap     1.422302   111Ap     1.450206  
     112Ap     1.467031    51App    1.507051   113Ap     1.519593  
     114Ap     1.535677    52App    1.565416   115Ap     1.572898  
     116Ap     1.607080   117Ap     1.617997   118Ap     1.638446  
      53App    1.639133   119Ap     1.679656    54App    1.684550  
      55App    1.718262   120Ap     1.731597    56App    1.829481  
      57App    1.837944   121Ap     1.839252   122Ap     1.847173  
      58App    1.850924    59App    1.855219   123Ap     1.875151  
     124Ap     1.880591    60App    1.891608   125Ap     1.909410  
      61App    1.918800   126Ap     1.943281   127Ap     1.946542  
     128Ap     1.955985   129Ap     2.001670    62App    2.007349  
     130Ap     2.018535   131Ap     2.029201   132Ap     2.062057  
     133Ap     2.134964    63App    2.167817    64App    2.180242  
     134Ap     2.197494    65App    2.216031   135Ap     2.222283  
     136Ap     2.269267   137Ap     2.295342   138Ap     2.361567  
     139Ap     2.411473   140Ap     2.416021   141Ap     2.440028  
     142Ap     2.520107   143Ap     2.542681    66App    2.567394  
      67App    2.614856   144Ap     2.651787    68App    2.693296  
     145Ap     2.785913   146Ap     2.805763   147Ap     2.847940  
      69App    2.885068   148Ap     2.926230   149Ap     2.947570  
     150Ap     2.971383   151Ap     2.992130    70App    2.992325  
      71App    3.009256   152Ap     3.044110   153Ap     3.059746  
      72App    3.072404   154Ap     3.075543    73App    3.140655  
      74App    3.158389   155Ap     3.173065    75App    3.187016  
     156Ap     3.211405   157Ap     3.260782    76App    3.282365  
     158Ap     3.282412   159Ap     3.285012    77App    3.297964  
      78App    3.302304    79App    3.328431   160Ap     3.332212  
     161Ap     3.355704    80App    3.363814   162Ap     3.392265  
     163Ap     3.426262   164Ap     3.464518   165Ap     3.486808  
      81App    3.487221    82App    3.533905   166Ap     3.558996  
     167Ap     3.582019    83App    3.598078   168Ap     3.612507  
      84App    3.632406   169Ap     3.645112    85App    3.659602  
     170Ap     3.685199   171Ap     3.721066    86App    3.737561  
     172Ap     3.780648    87App    3.823797   173Ap     3.825011  
     174Ap     3.879281    88App    3.905162   175Ap     3.936760  
      89App    3.941789   176Ap     3.946591    90App    4.020783  
      91App    4.043102   177Ap     4.047743   178Ap     4.073167  
     179Ap     4.104200    92App    4.126307   180Ap     4.146984  
      93App    4.181053    94App    4.206644   181Ap     4.214835  
      95App    4.219500   182Ap     4.234169    96App    4.239619  
     183Ap     4.248728   184Ap     4.277906    97App    4.290046  
     185Ap     4.330970    98App    4.349549   186Ap     4.350759  
     187Ap     4.370962    99App    4.389487   188Ap     4.429555  
     189Ap     4.440708   100App    4.456092   190Ap     4.478420  
     191Ap     4.512451   192Ap     4.545340   193Ap     4.570692  
     194Ap     4.592980   195Ap     4.608434   196Ap     4.637908  
     101App    4.671300   197Ap     4.726942   198Ap     4.832904  
     199Ap     4.883475   200Ap     4.920539   201Ap     4.946318  
     102App    4.980526   103App    4.983070   202Ap     4.998010  
     104App    5.017271   203Ap     5.022191   204Ap     5.037716  
     105App    5.045467   106App    5.087284   205Ap     5.144797  
     107App    5.145586   108App    5.202452   206Ap     5.258131  
     109App    5.272066   207Ap     5.276956   208Ap     5.342399  
     209Ap     5.387964   110App    5.396668   111App    5.402221  
     210Ap     5.460622   211Ap     5.503140   112App    5.516024  
     212Ap     5.558151   113App    5.571478   213Ap     5.571762  
     114App    5.613086   214Ap     5.635885   215Ap     5.678413  
     115App    5.746735   216Ap     5.784602   116App    5.796860  
     217Ap     5.823139   117App    5.851589   118App    5.867123  
     218Ap     5.888337   219Ap     5.945443   220Ap     5.991279  
     119App    6.013545   221Ap     6.040222   120App    6.086447  
     222Ap     6.109575   223Ap     6.152809   224Ap     6.184806  
     225Ap     6.329938   226Ap     6.443285   227Ap     6.603026  
     228Ap     6.744385   229Ap     6.839504   230Ap     6.990586  
     231Ap     7.059790   232Ap     7.139743   233Ap     7.186010  
     234Ap     7.321110   121App   10.005274   235Ap    10.040626  
     122App   10.055238   236Ap    10.057245   123App   10.058911  
     237Ap    10.074629   124App   10.082544   238Ap    10.101230  
     239Ap    10.141126   240Ap    10.393211   125App   12.535585  
     241Ap    12.555727   126App   12.572656   242Ap    12.636240  
     243Ap    12.680838   244Ap    17.184022   245Ap    24.420272  
     246Ap    24.738542   247Ap    34.035630   248Ap    34.089419  
     249Ap    34.542466   127App   83.994470   250Ap    84.029606  
     251Ap    84.268629   252Ap    88.435366   253Ap   289.132786  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390772689181

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4990365524769231
    Two-Electron Energy =                 266.3920969412577620
    Total Energy =                       -243.6639077268918072



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0100      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0100      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0255      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g5 at Tue Mar 12 15:35:49 2019
Module time:
	user time   =      61.59 seconds =       1.03 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =     832.33 seconds =      13.87 minutes
	system time =      13.68 seconds =       0.23 minutes
	total time  =        319 seconds =       5.32 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:35:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639077268918072 [Eh]
	 Singles Energy            =      -0.0000000000001091 [Eh]
	 Same-Spin Energy          =      -0.2393178704881379 [Eh]
	 Opposite-Spin Energy      =      -0.8068773680546466 [Eh]
	 Correlation Energy        =      -1.0461952385428936 [Eh]
	 Total Energy              =    -244.7101029654347144 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797726234960460 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682528416655759 [Eh]
	 SCS Correlation Energy    =      -1.0480254651617311 [Eh]
	 SCS Total Energy          =    -244.7119331920535501 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:35:54 2019
Module time:
	user time   =      13.78 seconds =       0.23 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     846.11 seconds =      14.10 minutes
	system time =      14.17 seconds =       0.24 minutes
	total time  =        324 seconds =       5.40 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71010296543471)

   ==> 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 g5
*** at Tue Mar 12 15:35:54 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =  317.844980024204972

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7667652026E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41440945415263   -2.88414e+02   2.65139e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -430.15629325667771   -1.41742e+02   2.51951e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -411.06144923690528    1.90948e+01   2.21743e-01 DIIS
   @DF-RHF iter   3:  -492.22931021633110   -8.11679e+01   1.40258e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -461.46105192219022    3.07683e+01   1.14438e-01 DIIS
   @DF-RHF iter   5:  -520.94231029427715   -5.94813e+01   6.39049e-02 DIIS
   @DF-RHF iter   6:  -536.54751306713126   -1.56052e+01   4.03870e-02 DIIS
   @DF-RHF iter   7:  -539.99087994936701   -3.44337e+00   1.27230e-02 DIIS
   @DF-RHF iter   8:  -540.23552182337448   -2.44642e-01   2.79467e-03 DIIS
   @DF-RHF iter   9:  -540.24565329388201   -1.01315e-02   9.53057e-04 DIIS
   @DF-RHF iter  10:  -540.24695010689277   -1.29681e-03   5.87804e-04 DIIS
   @DF-RHF iter  11:  -540.24731692181763   -3.66815e-04   3.83561e-04 DIIS
   @DF-RHF iter  12:  -540.24758955321840   -2.72631e-04   1.34418e-04 DIIS
   @DF-RHF iter  13:  -540.24762617839315   -3.66252e-05   4.88439e-05 DIIS
   @DF-RHF iter  14:  -540.24763229902305   -6.12063e-06   1.52742e-05 DIIS
   @DF-RHF iter  15:  -540.24763315659368   -8.57571e-07   4.09901e-06 DIIS
   @DF-RHF iter  16:  -540.24763323697096   -8.03773e-08   1.10325e-06 DIIS
   @DF-RHF iter  17:  -540.24763324220419   -5.23323e-09   2.88079e-07 DIIS
   @DF-RHF iter  18:  -540.24763324251592   -3.11729e-10   7.03078e-08 DIIS
   @DF-RHF iter  19:  -540.24763324253547   -1.95541e-11   2.13763e-08 DIIS
   @DF-RHF iter  20:  -540.24763324253672   -1.25056e-12   6.44310e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.668953     2Ap   -15.651327     3Ap   -15.621286  
       4Ap   -11.458230     5Ap   -11.335453     6Ap    -7.586924  
       7Ap    -5.436512     8Ap    -5.435080     1App   -5.434446  
       9Ap    -2.130418    10Ap    -2.129966     2App   -2.129295  
       3App   -2.127958    11Ap    -2.127907    12Ap    -1.385564  
      13Ap    -1.255094    14Ap    -1.227395    15Ap    -1.011200  
      16Ap    -0.904174    17Ap    -0.841236    18Ap    -0.796824  
      19Ap    -0.749300    20Ap    -0.734906     4App   -0.698466  
      21Ap    -0.696269    22Ap    -0.669741     5App   -0.622465  
      23Ap    -0.613231     6App   -0.488236     7App   -0.449628  
      24Ap    -0.263917    25Ap    -0.254043     8App   -0.251354  

    Virtual:                                                              

      26Ap     0.107296    27Ap     0.140312     9App    0.143414  
      28Ap     0.172881    29Ap     0.190967    30Ap     0.213358  
      10App    0.218929    31Ap     0.235533    32Ap     0.298918  
      33Ap     0.330401    34Ap     0.371417    35Ap     0.453135  
      36Ap     0.459399    37Ap     0.499226    38Ap     0.572781  
      11App    0.585084    39Ap     0.624540    40Ap     0.641119  
      12App    0.658370    41Ap     0.667215    42Ap     0.685321  
      13App    0.685575    43Ap     0.691988    44Ap     0.710628  
      45Ap     0.729475    14App    0.731106    15App    0.742863  
      46Ap     0.744492    47Ap     0.769494    48Ap     0.806127  
      49Ap     0.824745    16App    0.831110    50Ap     0.856983  
      51Ap     0.877407    52Ap     0.896952    17App    0.947654  
      53Ap     0.960528    54Ap     0.977922    18App    0.996398  
      55Ap     1.034256    56Ap     1.064900    19App    1.067177  
      57Ap     1.098822    58Ap     1.194091    59Ap     1.245201  
      60Ap     1.312243    20App    1.341425    61Ap     1.344411  
      21App    1.413606    62Ap     1.445806    22App    1.464972  
      23App    1.522898    24App    1.544974    63Ap     1.546148  
      64Ap     1.575252    65Ap     1.641460    25App    1.725194  
      26App    1.794881    66Ap     1.872694    67Ap     1.961912  
      27App    1.972122    68Ap     2.005126    28App    2.018420  
      69Ap     2.053767    70Ap     2.089640    29App    2.090942  
      71Ap     2.108246    72Ap     2.142238    73Ap     2.182729  
      30App    2.189382    74Ap     2.243534    75Ap     2.281474  
      76Ap     2.298604    77Ap     2.412975    78Ap     2.460305  
      31App    2.542432    79Ap     2.552730    80Ap     2.586598  
      81Ap     2.636471    82Ap     2.702069    32App    2.739149  
      83Ap     2.777375    33App    2.791643    34App    2.831140  
      35App    2.911797    84Ap     2.920629    36App    3.062128  
      37App    3.116999    85Ap     3.190846    38App    3.234365  
      86Ap     3.262152    87Ap     3.300986    88Ap     3.341911  
      89Ap     3.404039    90Ap     3.490298    91Ap     3.557337  
      92Ap     3.560301    93Ap     3.956881    94Ap     4.018006  
      39App   19.282738    95Ap    19.322203    96Ap    19.429378  
      97Ap    56.607922  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24763324253672

   => Energetics <=

    Nuclear Repulsion Energy =            317.8449800242049719
    One-Electron Energy =               -1479.8116284862444445
    Two-Electron Energy =                 621.7190152195028077
    Total Energy =                       -540.2476332425367218


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            3.934804931367     1.897293781108     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14630  B =      0.00678  C =      0.00648 [cm^-1]
  Rotational constants: A =   4386.10352  B =    203.11425  C =    194.37141 [MHz]
  Nuclear repulsion =  317.844980024204972

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3674989057E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38664847345501   -5.40387e+02   1.34448e-02 
   @DF-RHF iter   1:  -540.53653431562452   -1.49886e-01   4.44400e-04 
   @DF-RHF iter   2:  -540.53807622209013   -1.54191e-03   8.82015e-05 DIIS
   @DF-RHF iter   3:  -540.53820806684257   -1.31845e-04   3.65157e-05 DIIS
   @DF-RHF iter   4:  -540.53822720030632   -1.91335e-05   1.01052e-05 DIIS
   @DF-RHF iter   5:  -540.53823026053806   -3.06023e-06   3.21411e-06 DIIS
   @DF-RHF iter   6:  -540.53823047689775   -2.16360e-07   1.10401e-06 DIIS
   @DF-RHF iter   7:  -540.53823051483437   -3.79366e-08   2.37600e-07 DIIS
   @DF-RHF iter   8:  -540.53823051639324   -1.55887e-09   1.00015e-07 DIIS
   @DF-RHF iter   9:  -540.53823051665415   -2.60911e-10   2.70459e-08 DIIS
   @DF-RHF iter  10:  -540.53823051667871   -2.45564e-11   1.10056e-08 DIIS
   @DF-RHF iter  11:  -540.53823051668178   -3.06954e-12   2.78342e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.664015     2Ap   -15.649694     3Ap   -15.618608  
       4Ap   -11.453326     5Ap   -11.327219     6Ap    -7.603639  
       7Ap    -5.452198     8Ap    -5.451842     1App   -5.451566  
       9Ap    -2.146393    10Ap    -2.146215     2App   -2.145864  
       3App   -2.145467    11Ap    -2.145448    12Ap    -1.395786  
      13Ap    -1.266272    14Ap    -1.239241    15Ap    -1.018157  
      16Ap    -0.908231    17Ap    -0.839331    18Ap    -0.794558  
      19Ap    -0.760703    20Ap    -0.731842    21Ap    -0.697982  
       4App   -0.696938    22Ap    -0.665959     5App   -0.620197  
      23Ap    -0.611619     6App   -0.486472     7App   -0.449014  
      24Ap    -0.277310    25Ap    -0.267667     8App   -0.264940  

    Virtual:                                                              

      26Ap     0.024771    27Ap     0.048740    28Ap     0.072341  
       9App    0.085613    29Ap     0.085785    30Ap     0.093317  
      31Ap     0.097489    10App    0.112081    11App    0.120512  
      32Ap     0.121796    33Ap     0.128020    34Ap     0.154058  
      12App    0.161838    35Ap     0.162807    36Ap     0.176267  
      13App    0.181852    14App    0.206651    37Ap     0.206933  
      38Ap     0.211799    15App    0.214468    39Ap     0.221878  
      40Ap     0.238634    16App    0.240253    41Ap     0.248190  
      42Ap     0.259237    17App    0.260220    43Ap     0.265676  
      44Ap     0.277772    45Ap     0.285539    46Ap     0.288718  
      18App    0.290354    47Ap     0.305306    48Ap     0.314755  
      19App    0.317808    49Ap     0.324434    20App    0.328112  
      50Ap     0.335227    51Ap     0.340455    21App    0.348229  
      52Ap     0.354004    53Ap     0.366314    22App    0.370139  
      54Ap     0.382750    55Ap     0.389947    56Ap     0.399953  
      23App    0.412389    57Ap     0.413813    58Ap     0.417435  
      24App    0.425292    25App    0.437212    59Ap     0.442335  
      60Ap     0.444155    26App    0.452932    61Ap     0.463667  
      27App    0.465027    62Ap     0.466080    63Ap     0.484889  
      64Ap     0.489894    28App    0.500169    65Ap     0.506513  
      66Ap     0.526911    67Ap     0.532969    68Ap     0.538909  
      69Ap     0.540902    29App    0.542985    70Ap     0.554384  
      30App    0.565155    71Ap     0.567485    72Ap     0.575617  
      31App    0.581093    73Ap     0.584366    74Ap     0.591109  
      32App    0.597738    75Ap     0.614628    76Ap     0.644371  
      33App    0.654986    34App    0.656398    77Ap     0.660491  
      78Ap     0.688553    35App    0.691056    79Ap     0.692630  
      80Ap     0.708448    81Ap     0.719828    36App    0.721073  
      82Ap     0.737197    37App    0.743010    83Ap     0.755714  
      84Ap     0.809482    38App    0.812796    85Ap     0.815447  
      86Ap     0.850244    39App    0.854194    87Ap     0.867170  
      88Ap     0.882195    89Ap     0.885937    90Ap     0.889840  
      40App    0.908650    91Ap     0.920493    41App    0.926264  
      92Ap     0.948513    93Ap     0.967980    94Ap     0.995937  
      95Ap     1.027029    42App    1.048136    96Ap     1.049027  
      97Ap     1.081786    43App    1.086621    98Ap     1.096973  
      99Ap     1.104183    44App    1.120820   100Ap     1.123491  
     101Ap     1.159242   102Ap     1.166687   103Ap     1.171544  
      45App    1.174303    46App    1.190135   104Ap     1.199338  
     105Ap     1.211673    47App    1.214830    48App    1.226599  
     106Ap     1.234864    49App    1.251537    50App    1.255099  
     107Ap     1.255653   108Ap     1.259895   109Ap     1.288791  
     110Ap     1.291831    51App    1.291840   111Ap     1.304609  
      52App    1.332889   112Ap     1.347301   113Ap     1.353325  
      53App    1.358807    54App    1.399012    55App    1.415780  
     114Ap     1.420157   115Ap     1.433597   116Ap     1.451954  
      56App    1.501745   117Ap     1.503219   118Ap     1.510960  
     119Ap     1.523896   120Ap     1.549146    57App    1.573340  
     121Ap     1.588133   122Ap     1.607196    58App    1.640453  
     123Ap     1.643205   124Ap     1.650530   125Ap     1.673956  
      59App    1.705244   126Ap     1.714084   127Ap     1.740525  
     128Ap     1.746867   129Ap     1.752694    60App    1.759407  
     130Ap     1.805767    61App    1.831168   131Ap     1.843794  
      62App    1.848875    63App    1.895645   132Ap     1.916049  
      64App    1.939810   133Ap     1.970573    65App    1.991274  
     134Ap     1.997836   135Ap     2.022401    66App    2.029593  
     136Ap     2.054999   137Ap     2.085641   138Ap     2.121971  
     139Ap     2.124304    67App    2.125831   140Ap     2.131211  
     141Ap     2.188653   142Ap     2.245807    68App    2.298962  
     143Ap     2.301083   144Ap     2.397227   145Ap     2.476557  
     146Ap     2.530956   147Ap     2.551320   148Ap     2.612605  
     149Ap     2.671734    69App    2.704523    70App    2.757490  
     150Ap     2.772496    71App    2.824495   151Ap     2.905778  
     152Ap     2.933502   153Ap     2.976010    72App    3.000354  
     154Ap     3.051331   155Ap     3.066754    73App    3.104378  
     156Ap     3.109535   157Ap     3.122487    74App    3.138621  
     158Ap     3.175905   159Ap     3.193298    75App    3.211224  
     160Ap     3.222383    76App    3.256621    77App    3.276642  
     161Ap     3.304361    78App    3.326234   162Ap     3.335709  
     163Ap     3.396016   164Ap     3.412985    79App    3.415964  
     165Ap     3.424350    80App    3.424552    81App    3.439724  
     166Ap     3.450311    82App    3.466091   167Ap     3.470341  
      83App    3.505905   168Ap     3.508909   169Ap     3.554166  
     170Ap     3.569938    84App    3.596869   171Ap     3.597036  
      85App    3.611521   172Ap     3.615675    86App    3.616929  
      87App    3.626123   173Ap     3.645155    88App    3.674374  
     174Ap     3.684562   175Ap     3.689037   176Ap     3.713065  
     177Ap     3.724819    89App    3.755303    90App    3.767763  
     178Ap     3.776652    91App    3.779333   179Ap     3.791284  
     180Ap     3.831256   181Ap     3.865692    92App    3.876498  
     182Ap     3.923701    93App    3.956556   183Ap     3.998935  
     184Ap     4.034626    94App    4.036080   185Ap     4.065903  
     186Ap     4.084509    95App    4.103001    96App    4.146953  
      97App    4.184626   187Ap     4.186011   188Ap     4.223835  
     189Ap     4.249683    98App    4.265000   190Ap     4.279718  
      99App    4.305722   100App    4.333455   191Ap     4.348266  
     192Ap     4.354756   101App    4.357597   102App    4.391753  
     193Ap     4.392381   103App    4.426484   194Ap     4.435866  
     104App    4.488434   195Ap     4.490028   196Ap     4.500852  
     105App    4.518237   197Ap     4.562289   198Ap     4.568497  
     106App    4.572572   199Ap     4.614550   200Ap     4.641912  
     201Ap     4.685387   202Ap     4.707118   203Ap     4.728322  
     204Ap     4.743920   205Ap     4.772538   107App    4.788364  
     206Ap     4.870898   207Ap     4.954535   208Ap     5.017631  
     209Ap     5.045618   210Ap     5.067102   108App    5.106518  
     211Ap     5.133438   109App    5.137429   110App    5.146997  
     212Ap     5.155183   213Ap     5.166978   111App    5.181278  
     214Ap     5.200965   112App    5.242328   113App    5.278916  
     215Ap     5.295372   114App    5.327945   216Ap     5.391733  
     115App    5.395192   217Ap     5.399337   218Ap     5.492255  
     219Ap     5.511049   116App    5.530672   117App    5.539977  
     220Ap     5.589254   221Ap     5.635739   118App    5.653378  
     119App    5.684334   222Ap     5.693704   223Ap     5.705662  
     120App    5.744081   224Ap     5.757946   225Ap     5.814124  
     121App    5.884784   226Ap     5.914052   122App    5.939457  
     227Ap     5.961257   123App    5.969710   124App    6.004555  
     228Ap     6.010368   229Ap     6.093102   230Ap     6.137609  
     125App    6.164307   231Ap     6.183354   126App    6.226832  
     232Ap     6.240206   233Ap     6.288250   234Ap     6.323375  
     235Ap     6.476063   236Ap     6.584408   237Ap     6.747317  
     238Ap     6.880446   239Ap     6.982913   240Ap     7.145668  
     241Ap     7.200807   242Ap     7.270714   243Ap     7.347030  
     244Ap     7.465952   245Ap    24.561584   246Ap    24.852479  
     247Ap    34.168260   248Ap    34.242451   249Ap    34.687148  
     127App   35.365815   250Ap    35.395737   251Ap    35.605781  
     252Ap    43.909352   253Ap   118.890533  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53823051668178

   => Energetics <=

    Nuclear Repulsion Energy =            317.8449800242049719
    One-Electron Energy =               -1479.9789905377540435
    Two-Electron Energy =                 621.5957799968673498
    Total Energy =                       -540.5382305166817787



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:   185.8926      Y:    89.6341      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -191.7353      Y:   -91.9794      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.8427      Y:    -2.3452      Z:     0.0000     Total:     6.2958

  Dipole Moment: [D]
     X:   -14.8507      Y:    -5.9610      Z:     0.0000     Total:    16.0024


*** tstop() called on g5 at Tue Mar 12 15:36:16 2019
Module time:
	user time   =      67.61 seconds =       1.13 minutes
	system time =       0.91 seconds =       0.02 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =     913.75 seconds =      15.23 minutes
	system time =      15.08 seconds =       0.25 minutes
	total time  =        346 seconds =       5.77 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:36:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5382305166817787 [Eh]
	 Singles Energy            =      -0.0000000000000514 [Eh]
	 Same-Spin Energy          =      -0.4583160883488627 [Eh]
	 Opposite-Spin Energy      =      -1.1965637148013550 [Eh]
	 Correlation Energy        =      -1.6548798031502689 [Eh]
	 Total Energy              =    -542.1931103198320443 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1527720294496209 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4358764577616261 [Eh]
	 SCS Correlation Energy    =      -1.5886484872112983 [Eh]
	 SCS Total Energy          =    -542.1268790038931229 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:36:22 2019
Module time:
	user time   =      16.96 seconds =       0.28 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =     930.71 seconds =      15.51 minutes
	system time =      15.66 seconds =       0.26 minutes
	total time  =        352 seconds =       5.87 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19311031983204)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049518236591        0.000000000000        0.000000000000
        2     -542.193110319832      -90.105396358413      -90.105396358413

   => 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   -90.105396
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 g5
*** at Tue Mar 12 15:36:23 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7686588979E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96940900191337   -3.09694e+01   2.56596e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -167.75851049854020   -1.36789e+02   2.76693e-01 
   @DF-RHF iter   2:  -290.07194232160009   -1.22313e+02   1.58314e-01 DIIS
   @DF-RHF iter   3:  -295.23401188810925   -5.16207e+00   3.23143e-02 DIIS
   @DF-RHF iter   4:  -296.67991047283505   -1.44590e+00   7.68697e-03 DIIS
   @DF-RHF iter   5:  -296.72414054341914   -4.42301e-02   1.42168e-03 DIIS
   @DF-RHF iter   6:  -296.72662846528942   -2.48792e-03   1.65051e-04 DIIS
   @DF-RHF iter   7:  -296.72669654093511   -6.80756e-05   2.60333e-05 DIIS
   @DF-RHF iter   8:  -296.72670035528370   -3.81435e-06   5.80530e-06 DIIS
   @DF-RHF iter   9:  -296.72670048879320   -1.33510e-07   7.06488e-07 DIIS
   @DF-RHF iter  10:  -296.72670049130431   -2.51111e-09   2.36037e-07 DIIS
   @DF-RHF iter  11:  -296.72670049150662   -2.02306e-10   2.79010e-08 DIIS
   @DF-RHF iter  12:  -296.72670049151066   -4.03588e-12   4.06401e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437604     2Ap    -5.286122     3Ap    -5.285943  
       1App   -5.285858     4Ap    -1.979658     5Ap    -1.979620  
       2App   -1.979545     3App   -1.979350     6Ap    -1.979340  
       7Ap    -0.584257     4App   -0.105794     8Ap    -0.105593  
       9Ap    -0.104782  

    Virtual:                                                              

      10Ap     0.183655    11Ap     0.235211    12Ap     0.285717  
       5App    0.322961    13Ap     0.328342    14Ap     0.343777  
      15Ap     0.413502    16Ap     0.436382    17Ap     0.464669  
       6App    0.504187    18Ap     0.512997    19Ap     0.581164  
      20Ap     0.615369     7App    0.617895    21Ap     0.638216  
      22Ap     0.699634    23Ap     0.711972     8App    0.722220  
      24Ap     0.772668     9App    0.804137    25Ap     0.804959  
      10App    0.830299    26Ap     0.835591    27Ap     0.863533  
      28Ap     0.877155    29Ap     0.883049    11App    0.889386  
      12App    0.890136    30Ap     0.896335    31Ap     0.934947  
      13App    0.971274    32Ap     1.032837    33Ap     1.059163  
      34Ap     1.114652    35Ap     1.161764    36Ap     1.219827  
      37Ap     1.285034    38Ap     1.343228    39Ap     1.385139  
      14App    1.612719    40Ap     1.683577    41Ap     1.753385  
      42Ap     1.818334    43Ap     1.863919    44Ap     1.885375  
      45Ap     1.931784    46Ap     1.960225    15App    2.037476  
      47Ap     2.054668    16App    2.126058    48Ap     2.172781  
      49Ap     2.203497    17App    2.204893    18App    2.241661  
      50Ap     2.270575    19App    2.273231    20App    2.342956  
      51Ap     2.353119    21App    2.389442    52Ap     2.393816  
      53Ap     2.423992    54Ap     2.476188    55Ap     2.491306  
      22App    2.500943    56Ap     2.543384    23App    2.566448  
      57Ap     2.689570    58Ap     2.739046    59Ap     2.776831  
      24App    2.797628    60Ap     2.812548    25App    2.951402  
      61Ap     2.964529    26App    2.972436    62Ap     3.048452  
      63Ap     3.079322    64Ap     3.179332    27App    3.219280  
      65Ap     3.261658    66Ap     3.293891    67Ap     3.319055  
      68Ap     3.370518    69Ap     3.456186    70Ap     3.533422  
      28App    3.542333    71Ap     3.608214    72Ap     3.693494  
      73Ap     3.986727    29App    4.014619    30App    4.057261  
      31App    4.111697    32App    4.150113    33App    4.168947  
      34App    4.241156    35App    4.329969    74Ap     4.359677  
      75Ap     4.426803    76Ap     4.459025    36App    4.459978  
      37App    4.485921    77Ap     4.552805    78Ap     4.713599  
      79Ap     4.874080    80Ap     4.980313    81Ap     5.084421  
      82Ap     5.140114    38App    5.262404    83Ap     5.294666  
      84Ap     5.512318    85Ap     5.938508    86Ap     6.270996  
      87Ap     6.328274    88Ap     6.407724    89Ap     6.451172  
      39App   19.429998    90Ap    19.464721    91Ap    19.549648  
      92Ap    19.578505    93Ap    19.761663    94Ap    26.792828  
      95Ap    26.917261    96Ap    27.043730    97Ap    56.749598  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72670049151066

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2664694431972521
    Two-Electron Energy =                 228.5397689516865967
    Total Energy =                       -296.7267004915106554


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3764815270E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73116815694868   -2.96731e+02   1.16612e-03 
   @DF-RHF iter   1:  -296.74240535970802   -1.12372e-02   1.58017e-04 
   @DF-RHF iter   2:  -296.74343055517710   -1.02520e-03   4.97302e-05 DIIS
   @DF-RHF iter   3:  -296.74356964853973   -1.39093e-04   1.40115e-05 DIIS
   @DF-RHF iter   4:  -296.74357411871785   -4.47018e-06   4.44737e-06 DIIS
   @DF-RHF iter   5:  -296.74357478388379   -6.65166e-07   9.83420e-07 DIIS
   @DF-RHF iter   6:  -296.74357482428377   -4.04000e-08   4.75100e-07 DIIS
   @DF-RHF iter   7:  -296.74357483294403   -8.66027e-09   5.99768e-08 DIIS
   @DF-RHF iter   8:  -296.74357483318886   -2.44825e-10   1.02031e-08 DIIS
   @DF-RHF iter   9:  -296.74357483319147   -2.61480e-12   2.56658e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464592     2Ap    -5.312777     1App   -5.312776  
       3Ap    -5.312775     4Ap    -2.006676     5Ap    -2.006676  
       2App   -2.006676     6Ap    -2.006670     3App   -2.006669  
       7Ap    -0.607666     4App   -0.126066     8Ap    -0.126043  
       9Ap    -0.126023  

    Virtual:                                                              

      10Ap     0.126026    11Ap     0.154588    12Ap     0.178116  
       5App    0.182721    13Ap     0.186856    14Ap     0.194422  
       6App    0.214646    15Ap     0.214965    16Ap     0.236940  
      17Ap     0.251087    18Ap     0.265044     7App    0.275608  
      19Ap     0.285992     8App    0.297066    20Ap     0.302352  
      21Ap     0.317553    22Ap     0.324904     9App    0.332404  
      23Ap     0.336770    10App    0.343380    24Ap     0.349172  
      11App    0.360871    25Ap     0.366997    26Ap     0.375999  
      12App    0.384787    27Ap     0.388021    28Ap     0.394650  
      29Ap     0.405917    30Ap     0.413841    13App    0.432954  
      31Ap     0.434819    14App    0.436268    32Ap     0.438558  
      15App    0.447133    33Ap     0.465903    34Ap     0.473258  
      35Ap     0.481280    16App    0.493161    17App    0.497172  
      36Ap     0.499269    37Ap     0.500035    38Ap     0.514475  
      39Ap     0.543871    18App    0.545388    40Ap     0.551839  
      19App    0.552570    41Ap     0.566567    20App    0.569679  
      42Ap     0.571074    43Ap     0.588247    21App    0.600548  
      44Ap     0.605319    45Ap     0.614068    22App    0.619841  
      46Ap     0.621180    47Ap     0.634472    48Ap     0.656476  
      23App    0.661260    49Ap     0.670854    50Ap     0.674815  
      51Ap     0.686357    24App    0.695447    52Ap     0.696468  
      53Ap     0.702607    54Ap     0.718012    25App    0.719369  
      26App    0.725887    27App    0.740940    55Ap     0.745464  
      56Ap     0.768613    57Ap     0.775452    28App    0.776930  
      29App    0.781079    58Ap     0.804600    59Ap     0.815742  
      30App    0.827940    60Ap     0.829828    61Ap     0.844725  
      31App    0.845516    62Ap     0.848573    63Ap     0.865532  
      64Ap     0.872089    65Ap     0.887612    32App    0.904170  
      66Ap     0.904990    67Ap     0.918264    33App    0.934375  
      68Ap     0.939494    69Ap     0.996570    70Ap     1.002865  
      34App    1.016976    35App    1.022433    71Ap     1.036390  
      72Ap     1.052100    73Ap     1.068559    74Ap     1.089810  
      75Ap     1.136940    76Ap     1.137887    36App    1.143997  
      77Ap     1.178911    78Ap     1.221501    79Ap     1.282143  
      80Ap     1.303120    81Ap     1.331535    37App    1.344805  
      82Ap     1.377399    38App    1.384671    83Ap     1.387945  
      39App    1.389142    84Ap     1.390936    40App    1.397976  
      41App    1.416088    85Ap     1.426653    86Ap     1.429949  
      42App    1.440565    87Ap     1.442578    88Ap     1.461195  
      43App    1.481067    89Ap     1.484749    90Ap     1.500515  
      44App    1.508235    91Ap     1.518890    45App    1.537276  
      92Ap     1.547248    46App    1.560389    93Ap     1.571160  
      94Ap     1.596770    95Ap     1.606270    96Ap     1.615240  
      47App    1.629549    97Ap     1.636746    48App    1.639026  
      98Ap     1.657637    49App    1.669722    99Ap     1.677535  
     100Ap     1.684380    50App    1.712967   101Ap     1.715092  
     102Ap     1.723426    51App    1.730701   103Ap     1.736254  
      52App    1.744257   104Ap     1.758950    53App    1.776885  
     105Ap     1.781605   106Ap     1.809371    54App    1.828944  
     107Ap     1.830785   108Ap     1.851849   109Ap     1.874942  
     110Ap     1.887028   111Ap     1.916425    55App    1.920293  
     112Ap     1.925751   113Ap     1.945319   114Ap     1.958680  
      56App    1.980941    57App    2.033234   115Ap     2.034109  
      58App    2.044975   116Ap     2.055704   117Ap     2.072103  
      59App    2.083389   118Ap     2.097909   119Ap     2.137735  
     120Ap     2.164098    60App    2.181653   121Ap     2.198599  
     122Ap     2.242026    61App    2.257701   123Ap     2.265826  
      62App    2.310170   124Ap     2.335498   125Ap     2.412662  
      63App    2.487200   126Ap     2.493715    64App    2.521442  
     127Ap     2.526847   128Ap     2.581714   129Ap     2.604101  
     130Ap     2.620922   131Ap     2.661875    65App    2.714773  
     132Ap     2.729823    66App    2.790526   133Ap     2.850007  
     134Ap     2.909950   135Ap     3.007321   136Ap     3.019815  
     137Ap     3.165938   138Ap     3.221136   139Ap     3.239119  
     140Ap     3.355706   141Ap     3.384741   142Ap     3.592233  
     143Ap     3.633109    67App    3.724844    68App    3.749668  
     144Ap     3.750722    69App    3.754867   145Ap     3.775693  
      70App    3.778020   146Ap     3.788250    71App    3.805828  
     147Ap     3.812175    72App    3.852501    73App    3.934429  
     148Ap     3.939005   149Ap     3.957840    74App    3.960486  
      75App    3.970408   150Ap     4.014334    76App    4.021190  
     151Ap     4.037350    77App    4.051197    78App    4.120939  
      79App    4.124091   152Ap     4.150329   153Ap     4.166769  
     154Ap     4.190307   155Ap     4.243278    80App    4.279861  
     156Ap     4.282301   157Ap     4.315281   158Ap     4.330542  
      81App    4.352126   159Ap     4.352130    82App    4.432220  
     160Ap     4.436164    83App    4.469395   161Ap     4.489467  
      84App    4.501430   162Ap     4.508958   163Ap     4.554436  
      85App    4.585852   164Ap     4.617652   165Ap     4.661691  
      86App    4.690474   166Ap     4.702543    87App    4.705738  
     167Ap     4.713788    88App    4.733121    89App    4.755665  
     168Ap     4.765817    90App    4.801891   169Ap     4.805496  
     170Ap     4.809057    91App    4.819030   171Ap     4.835569  
     172Ap     4.843517   173Ap     4.882685    92App    4.888868  
      93App    4.895279   174Ap     4.940983    94App    4.941227  
      95App    4.949435   175Ap     4.963346    96App    4.969480  
     176Ap     4.978766    97App    4.981106   177Ap     4.990218  
      98App    4.997555   178Ap     5.016257    99App    5.037211  
     179Ap     5.040585   180Ap     5.068397   181Ap     5.102121  
     100App    5.116161   101App    5.162479   182Ap     5.164833  
     183Ap     5.184387   102App    5.231653   184Ap     5.238187  
     185Ap     5.248226   186Ap     5.277863   187Ap     5.290828  
     188Ap     5.327497   103App    5.336320   189Ap     5.359665  
     190Ap     5.387925   191Ap     5.440346   192Ap     5.492147  
     193Ap     5.526967   104App    5.536584   194Ap     5.569502  
     195Ap     5.591163   196Ap     5.658222   197Ap     5.690386  
     198Ap     5.748048   199Ap     5.845037   200Ap     5.899880  
     201Ap     5.922628   202Ap     5.982740   105App    6.022287  
     203Ap     6.026708   106App    6.139834   204Ap     6.175998  
     205Ap     6.260817   206Ap     6.277409   107App    6.288659  
     108App    6.376028   207Ap     6.416805   109App    6.435072  
     110App    6.524652   111App    6.530701   208Ap     6.534693  
     112App    6.585050   209Ap     6.629442   113App    6.672213  
     210Ap     6.678919   114App    6.829345   211Ap     6.836617  
     212Ap     6.851078   115App    6.859327   213Ap     6.995938  
     214Ap     7.039980   116App    7.117581   215Ap     7.174500  
     216Ap     7.203467   117App    7.272050   118App    7.369238  
     217Ap     7.380266   119App    7.400963   120App    7.443267  
     121App    7.488776   122App    7.492960   218Ap     7.520706  
     123App    7.588080   124App    7.639413   219Ap     7.667027  
     220Ap     7.736941   125App    7.809540   221Ap     7.904792  
     126App    7.941717   222Ap     7.991810   223Ap     8.014251  
     224Ap     8.123390   225Ap     8.164766   226Ap     8.256824  
     227Ap     8.400540   228Ap     8.450429   229Ap     8.772788  
     230Ap     8.788080   231Ap     8.904997   232Ap     8.934630  
     233Ap     9.036599   234Ap     9.488960   235Ap     9.547279  
     236Ap     9.582902   237Ap     9.654154   238Ap     9.893408  
     239Ap     9.905603   240Ap    11.529052   241Ap    11.734458  
     242Ap    15.005457   243Ap    15.073410   244Ap    15.423429  
     127App   35.503112   245Ap    35.529532   246Ap    35.726816  
     247Ap    44.023615   248Ap    67.441697   249Ap    67.611342  
     250Ap    94.766986   251Ap    94.856333   252Ap    95.317384  
     253Ap   119.022943  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357483319147

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429775199528649
    Two-Electron Energy =                 227.8994026867613911
    Total Energy =                       -296.7435748331914738



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:   190.6088      Y:    89.9105      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -198.2339      Y:   -93.5079      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.6251      Y:    -3.5974      Z:     0.0000     Total:     8.4311

  Dipole Moment: [D]
     X:   -19.3811      Y:    -9.1436      Z:     0.0000     Total:    21.4297


*** tstop() called on g5 at Tue Mar 12 15:36:44 2019
Module time:
	user time   =      59.58 seconds =       0.99 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =     990.69 seconds =      16.51 minutes
	system time =      16.29 seconds =       0.27 minutes
	total time  =        374 seconds =       6.23 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:36:44 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435748331914738 [Eh]
	 Singles Energy            =      -0.0000000000000083 [Eh]
	 Same-Spin Energy          =      -0.2125086670664408 [Eh]
	 Opposite-Spin Energy      =      -0.3828718017875324 [Eh]
	 Correlation Energy        =      -0.5953804688539815 [Eh]
	 Total Energy              =    -297.3389553020454628 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708362223554803 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4594461621450389 [Eh]
	 SCS Correlation Energy    =      -0.5302823845005276 [Eh]
	 SCS Total Energy          =    -297.2738572176920115 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:36:48 2019
Module time:
	user time   =      12.65 seconds =       0.21 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1003.34 seconds =      16.72 minutes
	system time =      16.75 seconds =       0.28 minutes
	total time  =        378 seconds =       6.30 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33895530204546)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:36:48 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7686588979E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08993168779674   -2.41090e+02   8.33616e-02 
   @DF-RHF iter   1:  -243.22978135536414   -2.13985e+00   1.04197e-02 
   @DF-RHF iter   2:  -243.36124948670039   -1.31468e-01   4.35107e-03 DIIS
   @DF-RHF iter   3:  -243.38516304894100   -2.39136e-02   1.03667e-03 DIIS
   @DF-RHF iter   4:  -243.38743166395020   -2.26862e-03   2.55639e-04 DIIS
   @DF-RHF iter   5:  -243.38758177087283   -1.50107e-04   9.29040e-05 DIIS
   @DF-RHF iter   6:  -243.38760676335539   -2.49925e-05   2.11285e-05 DIIS
   @DF-RHF iter   7:  -243.38760801645043   -1.25310e-06   5.96402e-06 DIIS
   @DF-RHF iter   8:  -243.38760810527450   -8.88241e-08   1.60537e-06 DIIS
   @DF-RHF iter   9:  -243.38760811194589   -6.67140e-09   4.43651e-07 DIIS
   @DF-RHF iter  10:  -243.38760811253093   -5.85032e-10   1.58886e-07 DIIS
   @DF-RHF iter  11:  -243.38760811259777   -6.68479e-11   4.44632e-08 DIIS
   @DF-RHF iter  12:  -243.38760811260448   -6.70752e-12   1.74707e-08 DIIS
   @DF-RHF iter  13:  -243.38760811260499   -5.11591e-13   5.95760e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793876     2Ap   -15.792176     3Ap   -15.792141  
       4Ap   -11.601124     5Ap   -11.447515     6Ap    -1.525477  
       7Ap    -1.389859     8Ap    -1.375749     9Ap    -1.136093  
      10Ap    -1.037890    11Ap    -0.979975    12Ap    -0.940684  
      13Ap    -0.865188    14Ap    -0.861623     1App   -0.827975  
      15Ap    -0.801296     2App   -0.746798    16Ap    -0.727906  
       3App   -0.623857     4App   -0.594418  

    Virtual:                                                              

      17Ap    -0.028215     5App    0.006492    18Ap     0.010423  
      19Ap     0.026501    20Ap     0.041788    21Ap     0.075158  
      22Ap     0.100661    23Ap     0.108863     6App    0.116215  
      24Ap     0.124709     7App    0.133507    25Ap     0.153576  
      26Ap     0.201854    27Ap     0.217045    28Ap     0.299542  
      29Ap     0.318307    30Ap     0.336093    31Ap     0.372604  
       8App    0.470424    32Ap     0.497102    33Ap     0.521364  
       9App    0.534022    34Ap     0.545523    35Ap     0.565843  
      36Ap     0.575805    37Ap     0.697005    38Ap     0.701667  
      10App    0.723492    39Ap     0.724696    40Ap     0.743315  
      41Ap     0.777981    11App    0.816128    42Ap     0.823495  
      12App    0.837998    43Ap     0.855927    44Ap     0.880528  
      45Ap     0.910691    13App    0.921541    46Ap     0.932777  
      47Ap     0.941919    14App    0.944477    48Ap     0.945666  
      15App    0.947389    49Ap     0.983114    16App    1.052135  
      50Ap     1.054638    51Ap     1.089305    52Ap     1.107004  
      53Ap     1.141518    54Ap     1.188240    17App    1.219807  
      55Ap     1.259562    18App    1.292399    19App    1.303366  
      56Ap     1.303488    20App    1.378588    21App    1.399443  
      57Ap     1.408114    58Ap     1.440296    59Ap     1.519990  
      22App    1.618339    23App    1.666612    60Ap     1.746699  
      61Ap     1.802638    24App    1.849765    62Ap     1.883863  
      25App    1.891618    63Ap     1.935154    26App    1.940419  
      64Ap     1.954393    65Ap     1.979714    66Ap     2.009064  
      67Ap     2.043652    27App    2.066056    68Ap     2.105004  
      69Ap     2.121089    70Ap     2.165128    71Ap     2.273035  
      72Ap     2.333616    73Ap     2.423399    28App    2.423633  
      74Ap     2.432265    75Ap     2.508373    76Ap     2.567232  
      29App    2.595749    77Ap     2.638998    30App    2.653599  
      31App    2.687345    32App    2.778304    78Ap     2.803329  
      33App    2.928044    34App    2.972968    79Ap     3.069950  
      35App    3.115664    80Ap     3.139132    81Ap     3.166651  
      82Ap     3.184581    83Ap     3.267151    84Ap     3.348396  
      85Ap     3.402215    86Ap     3.425339    87Ap     3.809567  
      88Ap     3.875857    36App    7.695704    89Ap     7.710901  
      90Ap     7.752193    91Ap     9.186832    37App   10.125168  
      92Ap    10.125573    38App   10.125588    93Ap    10.140470  
      94Ap    10.287008    39App   53.915306    95Ap    53.981990  
      96Ap    54.177919    97Ap   128.469802  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38760811260499

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9380342659432017
    Two-Electron Energy =                 266.1073942690108538
    Total Energy =                       -243.3876081126049939


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3764815270E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52188702711513   -2.43522e+02   1.33793e-02 
   @DF-RHF iter   1:  -243.66291084315867   -1.41024e-01   4.22699e-04 
   @DF-RHF iter   2:  -243.66383964250628   -9.28799e-04   7.47361e-05 DIIS
   @DF-RHF iter   3:  -243.66390255768465   -6.29152e-05   2.75230e-05 DIIS
   @DF-RHF iter   4:  -243.66391193097041   -9.37329e-06   7.02534e-06 DIIS
   @DF-RHF iter   5:  -243.66391286974698   -9.38777e-07   1.80901e-06 DIIS
   @DF-RHF iter   6:  -243.66391292011585   -5.03689e-08   6.72458e-07 DIIS
   @DF-RHF iter   7:  -243.66391292864813   -8.53228e-09   1.35285e-07 DIIS
   @DF-RHF iter   8:  -243.66391292898788   -3.39753e-10   5.47249e-08 DIIS
   @DF-RHF iter   9:  -243.66391292904342   -5.55360e-11   1.31725e-08 DIIS
   @DF-RHF iter  10:  -243.66391292904888   -5.45697e-12   5.21766e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789510     2Ap   -15.789431     3Ap   -15.787247  
       4Ap   -11.595726     5Ap   -11.440118     6Ap    -1.535203  
       7Ap    -1.400465     8Ap    -1.387146     9Ap    -1.142972  
      10Ap    -1.041995    11Ap    -0.976962    12Ap    -0.938345  
      13Ap    -0.861699    14Ap    -0.858977     1App   -0.826236  
      15Ap    -0.797590     2App   -0.745547    16Ap    -0.727184  
       3App   -0.622277     4App   -0.592858  

    Virtual:                                                              

      17Ap    -0.084184    18Ap    -0.061029    19Ap    -0.056675  
       5App   -0.049046    20Ap    -0.034629    21Ap    -0.029886  
      22Ap    -0.010518     6App   -0.009442    23Ap    -0.005243  
      24Ap     0.011130     7App    0.019241    25Ap     0.032921  
      26Ap     0.044125     8App    0.046273    27Ap     0.055486  
       9App    0.063451    28Ap     0.069290    10App    0.073389  
      29Ap     0.076918    30Ap     0.086014    11App    0.088206  
      31Ap     0.097644    12App    0.111545    32Ap     0.118056  
      33Ap     0.122327    13App    0.128301    34Ap     0.131969  
      35Ap     0.134685    14App    0.147138    36Ap     0.155551  
      37Ap     0.160465    38Ap     0.174384    39Ap     0.177350  
      15App    0.184546    16App    0.194688    40Ap     0.195325  
      41Ap     0.200542    17App    0.207393    42Ap     0.208468  
      43Ap     0.217956    44Ap     0.229858    45Ap     0.238075  
      18App    0.239229    46Ap     0.249953    19App    0.260785  
      47Ap     0.268188    48Ap     0.273936    49Ap     0.285510  
      20App    0.300598    50Ap     0.301286    51Ap     0.308244  
      52Ap     0.316832    21App    0.317106    22App    0.330931  
      53Ap     0.336326    23App    0.345991    54Ap     0.347748  
      55Ap     0.361578    56Ap     0.370868    57Ap     0.375760  
      24App    0.388397    58Ap     0.405541    59Ap     0.415412  
      60Ap     0.423974    25App    0.425159    61Ap     0.427166  
      62Ap     0.432797    26App    0.441905    63Ap     0.443347  
      64Ap     0.457664    65Ap     0.467832    27App    0.479740  
      66Ap     0.488457    67Ap     0.509540    68Ap     0.524639  
      69Ap     0.532288    28App    0.535768    29App    0.545513  
      30App    0.557321    70Ap     0.560767    71Ap     0.578879  
      31App    0.583034    72Ap     0.594096    32App    0.595372  
      33App    0.614263    73Ap     0.619774    74Ap     0.632024  
      34App    0.633052    75Ap     0.647070    76Ap     0.663611  
      35App    0.681425    77Ap     0.690652    78Ap     0.698054  
      79Ap     0.710828    36App    0.739517    80Ap     0.745713  
      81Ap     0.756565    82Ap     0.760224    83Ap     0.770222  
      37App    0.777396    84Ap     0.786457    85Ap     0.796238  
      38App    0.796633    86Ap     0.825681    87Ap     0.841599  
      88Ap     0.874660    89Ap     0.890960    90Ap     0.920204  
      39App    0.929411    91Ap     0.958694    92Ap     0.965851  
      40App    0.966282    93Ap     0.985388    41App    0.992093  
      94Ap     1.014814    95Ap     1.029826    96Ap     1.032537  
      97Ap     1.054506    42App    1.057105    43App    1.065901  
      98Ap     1.086146    44App    1.091150    45App    1.117904  
      99Ap     1.130625   100Ap     1.148182    46App    1.176100  
     101Ap     1.180164    47App    1.207046   102Ap     1.217448  
      48App    1.246697   103Ap     1.255684    49App    1.291862  
     104Ap     1.293530   105Ap     1.299408   106Ap     1.315861  
     107Ap     1.339304    50App    1.374110   108Ap     1.378649  
     109Ap     1.393826   110Ap     1.420605   111Ap     1.447361  
     112Ap     1.467322    51App    1.507235   113Ap     1.519991  
     114Ap     1.528903    52App    1.566569   115Ap     1.571193  
     116Ap     1.605327   117Ap     1.618326   118Ap     1.637509  
      53App    1.639364   119Ap     1.680142    54App    1.686342  
      55App    1.717414   120Ap     1.731796    56App    1.831206  
     121Ap     1.839892    57App    1.840730   122Ap     1.847632  
      58App    1.852273    59App    1.855325   123Ap     1.873325  
     124Ap     1.882226    60App    1.891237    61App    1.917607  
     125Ap     1.919525   126Ap     1.941553   127Ap     1.944590  
     128Ap     1.952933    62App    1.994862   129Ap     1.997199  
     130Ap     2.010895   131Ap     2.021160   132Ap     2.057469  
     133Ap     2.122705    63App    2.170212    64App    2.180624  
     134Ap     2.193000   135Ap     2.207038    65App    2.212532  
     136Ap     2.266375   137Ap     2.289165   138Ap     2.353429  
     139Ap     2.402847   140Ap     2.413169   141Ap     2.421039  
     142Ap     2.500114   143Ap     2.537283    66App    2.565720  
      67App    2.612411   144Ap     2.650646    68App    2.692715  
     145Ap     2.783794   146Ap     2.805492   147Ap     2.845832  
      69App    2.884869   148Ap     2.922553   149Ap     2.946262  
     150Ap     2.971181   151Ap     2.991720    70App    2.992262  
      71App    3.008737   152Ap     3.044224   153Ap     3.056537  
      72App    3.070820   154Ap     3.076333    73App    3.140315  
      74App    3.158338   155Ap     3.172007    75App    3.186924  
     156Ap     3.210532   157Ap     3.259608   158Ap     3.281689  
      76App    3.282100   159Ap     3.285033    77App    3.297530  
      78App    3.301413    79App    3.327692   160Ap     3.330878  
     161Ap     3.353401    80App    3.362559   162Ap     3.387293  
     163Ap     3.424785   164Ap     3.463123   165Ap     3.477890  
      81App    3.487120    82App    3.531383   166Ap     3.557818  
     167Ap     3.580607    83App    3.595091   168Ap     3.607396  
      84App    3.632083   169Ap     3.644325    85App    3.659345  
     170Ap     3.682028   171Ap     3.717705    86App    3.736854  
     172Ap     3.769606   173Ap     3.814408    87App    3.823616  
     174Ap     3.878774    88App    3.904487   175Ap     3.935568  
      89App    3.939170   176Ap     3.946306    90App    4.020594  
      91App    4.042981   177Ap     4.045150   178Ap     4.065507  
     179Ap     4.102300    92App    4.125790   180Ap     4.143699  
      93App    4.180782    94App    4.206533   181Ap     4.211562  
      95App    4.219012   182Ap     4.233774    96App    4.239409  
     183Ap     4.246530   184Ap     4.273794    97App    4.289787  
     185Ap     4.322419   186Ap     4.348101    98App    4.349228  
     187Ap     4.368574    99App    4.389334   188Ap     4.429749  
     189Ap     4.439554   100App    4.455867   190Ap     4.476911  
     191Ap     4.511925   192Ap     4.542431   193Ap     4.569663  
     194Ap     4.591715   195Ap     4.607513   196Ap     4.636640  
     101App    4.671287   197Ap     4.725205   198Ap     4.832165  
     199Ap     4.882495   200Ap     4.920249   201Ap     4.946090  
     102App    4.980147   103App    4.982153   202Ap     4.997305  
     104App    5.017023   203Ap     5.017116   204Ap     5.034219  
     105App    5.045189   106App    5.086305   205Ap     5.142865  
     107App    5.145103   108App    5.202401   206Ap     5.256536  
     109App    5.271839   207Ap     5.276352   208Ap     5.341322  
     209Ap     5.387697   110App    5.396405   111App    5.402002  
     210Ap     5.460348   211Ap     5.502552   112App    5.515984  
     212Ap     5.557831   213Ap     5.570289   113App    5.571412  
     114App    5.612754   214Ap     5.635404   215Ap     5.678421  
     115App    5.746211   216Ap     5.783434   116App    5.796559  
     217Ap     5.822789   117App    5.851557   118App    5.867051  
     218Ap     5.887901   219Ap     5.945485   220Ap     5.990854  
     119App    6.013272   221Ap     6.040483   120App    6.086191  
     222Ap     6.109471   223Ap     6.152477   224Ap     6.183607  
     225Ap     6.329139   226Ap     6.443211   227Ap     6.602614  
     228Ap     6.743853   229Ap     6.838210   230Ap     6.989461  
     231Ap     7.057827   232Ap     7.139032   233Ap     7.184754  
     234Ap     7.320864   121App   10.007530   235Ap    10.039605  
     122App   10.059012   236Ap    10.060535   123App   10.062143  
     237Ap    10.076313   124App   10.082026   238Ap    10.098852  
     239Ap    10.129343   240Ap    10.368971   125App   12.538964  
     241Ap    12.556540   126App   12.572128   242Ap    12.631214  
     243Ap    12.659358   244Ap    17.164364   245Ap    24.420064  
     246Ap    24.738445   247Ap    34.034392   248Ap    34.087883  
     249Ap    34.541374   127App   83.996934   250Ap    84.027840  
     251Ap    84.253730   252Ap    88.408837   253Ap   289.115115  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391292904888

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4989094759158661
    Two-Electron Energy =                 266.3919646625396354
    Total Energy =                       -243.6639129290488768



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:37:11 2019
Module time:
	user time   =      63.54 seconds =       1.06 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    1066.90 seconds =      17.78 minutes
	system time =      17.53 seconds =       0.29 minutes
	total time  =        401 seconds =       6.68 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:37:11 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639129290488768 [Eh]
	 Singles Energy            =      -0.0000000000001096 [Eh]
	 Same-Spin Energy          =      -0.2393138986901623 [Eh]
	 Opposite-Spin Energy      =      -0.8068614312650905 [Eh]
	 Correlation Energy        =      -1.0461753299553624 [Eh]
	 Total Energy              =    -244.7100882590042374 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797712995633874 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682337175181085 [Eh]
	 SCS Correlation Energy    =      -1.0480050170816055 [Eh]
	 SCS Total Energy          =    -244.7119179461304839 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:37:16 2019
Module time:
	user time   =      13.86 seconds =       0.23 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1080.76 seconds =      18.01 minutes
	system time =      18.04 seconds =       0.30 minutes
	total time  =        406 seconds =       6.77 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71008825900424)

   ==> 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 g5
*** at Tue Mar 12 15:37:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =  315.093948459411536

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7686588979E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.42458475135879   -2.88425e+02   2.62853e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -429.44765592146007   -1.41023e+02   2.52046e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -411.65869132254778    1.77890e+01   2.19379e-01 DIIS
   @DF-RHF iter   3:  -492.00490546192759   -8.03462e+01   1.40386e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -462.38902475991569    2.96159e+01   1.13540e-01 DIIS
   @DF-RHF iter   5:  -519.48834823476420   -5.70993e+01   6.93170e-02 DIIS
   @DF-RHF iter   6:  -537.37286229588653   -1.78845e+01   3.46700e-02 DIIS
   @DF-RHF iter   7:  -539.93507129525528   -2.56221e+00   1.48203e-02 DIIS
   @DF-RHF iter   8:  -540.22424554724853   -2.89174e-01   3.55553e-03 DIIS
   @DF-RHF iter   9:  -540.24469161352704   -2.04461e-02   1.24636e-03 DIIS
   @DF-RHF iter  10:  -540.24792174301888   -3.23013e-03   3.54580e-04 DIIS
   @DF-RHF iter  11:  -540.24819838542214   -2.76642e-04   1.38826e-04 DIIS
   @DF-RHF iter  12:  -540.24824975674903   -5.13713e-05   6.28543e-05 DIIS
   @DF-RHF iter  13:  -540.24825799786709   -8.24112e-06   3.75662e-05 DIIS
   @DF-RHF iter  14:  -540.24825992143496   -1.92357e-06   1.65377e-05 DIIS
   @DF-RHF iter  15:  -540.24826058501947   -6.63585e-07   3.71509e-06 DIIS
   @DF-RHF iter  16:  -540.24826063386649   -4.88470e-08   9.36487e-07 DIIS
   @DF-RHF iter  17:  -540.24826063701983   -3.15333e-09   2.73676e-07 DIIS
   @DF-RHF iter  18:  -540.24826063723344   -2.13618e-10   8.29115e-08 DIIS
   @DF-RHF iter  19:  -540.24826063725322   -1.97815e-11   2.71941e-08 DIIS
   @DF-RHF iter  20:  -540.24826063725584   -2.61480e-12   7.39555e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.671816     2Ap   -15.654407     3Ap   -15.627008  
       4Ap   -11.461814     5Ap   -11.337384     6Ap    -7.584154  
       7Ap    -5.433708     8Ap    -5.432274     1App   -5.431693  
       9Ap    -2.127546    10Ap    -2.127116     2App   -2.126502  
       3App   -2.125125    11Ap    -2.125081    12Ap    -1.388814  
      13Ap    -1.257956    14Ap    -1.231178    15Ap    -1.013643  
      16Ap    -0.906871    17Ap    -0.843888    18Ap    -0.800364  
      19Ap    -0.744098    20Ap    -0.737708     4App   -0.701085  
      21Ap    -0.700797    22Ap    -0.672601     5App   -0.625120  
      23Ap    -0.615238     6App   -0.491280     7App   -0.453312  
      24Ap    -0.260385    25Ap    -0.250514     8App   -0.248171  

    Virtual:                                                              

      26Ap     0.105219    27Ap     0.138214     9App    0.140320  
      28Ap     0.170901    29Ap     0.188553    30Ap     0.210714  
      10App    0.217149    31Ap     0.233293    32Ap     0.294732  
      33Ap     0.325229    34Ap     0.364897    35Ap     0.450831  
      36Ap     0.456212    37Ap     0.496800    38Ap     0.573771  
      11App    0.583148    39Ap     0.622844    40Ap     0.639846  
      12App    0.658113    41Ap     0.670318    13App    0.685950  
      42Ap     0.686470    43Ap     0.690966    44Ap     0.712641  
      45Ap     0.726965    14App    0.736708    15App    0.746104  
      46Ap     0.746305    47Ap     0.762621    48Ap     0.804301  
      49Ap     0.822021    16App    0.829296    50Ap     0.854996  
      51Ap     0.875493    52Ap     0.893999    53Ap     0.941140  
      17App    0.944654    54Ap     0.976210    18App    0.991303  
      55Ap     1.023635    56Ap     1.061271    19App    1.063241  
      57Ap     1.092336    58Ap     1.192823    59Ap     1.241569  
      60Ap     1.309705    61Ap     1.338590    20App    1.339170  
      21App    1.411003    62Ap     1.442115    22App    1.460004  
      23App    1.519338    24App    1.540775    63Ap     1.543165  
      64Ap     1.570943    65Ap     1.638594    25App    1.723456  
      26App    1.792405    66Ap     1.870085    67Ap     1.956521  
      27App    1.969852    68Ap     2.002510    28App    2.015755  
      69Ap     2.051085    70Ap     2.086213    29App    2.087178  
      71Ap     2.105306    72Ap     2.139011    73Ap     2.176583  
      30App    2.186964    74Ap     2.240495    75Ap     2.266260  
      76Ap     2.294664    77Ap     2.408438    78Ap     2.457981  
      31App    2.540300    79Ap     2.549876    80Ap     2.581652  
      81Ap     2.633748    82Ap     2.699035    32App    2.735694  
      83Ap     2.774261    33App    2.788480    34App    2.827007  
      35App    2.908837    84Ap     2.918300    36App    3.058927  
      37App    3.113377    85Ap     3.188360    38App    3.232050  
      86Ap     3.259638    87Ap     3.298027    88Ap     3.337030  
      89Ap     3.400803    90Ap     3.486579    91Ap     3.553535  
      92Ap     3.556758    93Ap     3.953278    94Ap     4.014353  
      39App   19.284558    95Ap    19.322034    96Ap    19.431207  
      97Ap    56.603601  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24826063725584

   => Energetics <=

    Nuclear Repulsion Energy =            315.0939484594115356
    One-Electron Energy =               -1474.2671219170201766
    Two-Electron Energy =                 618.9249128203529153
    Total Energy =                       -540.2482606372558394


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.034633710992     1.903143119417     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14567  B =      0.00651  C =      0.00623 [cm^-1]
  Rotational constants: A =   4367.09068  B =    195.01910  C =    186.91073 [MHz]
  Nuclear repulsion =  315.093948459411536

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3764815270E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38725811609424   -5.40387e+02   1.34419e-02 
   @DF-RHF iter   1:  -540.53723354584838   -1.49975e-01   4.44660e-04 
   @DF-RHF iter   2:  -540.53879108764500   -1.55754e-03   8.80822e-05 DIIS
   @DF-RHF iter   3:  -540.53892535805335   -1.34270e-04   3.62869e-05 DIIS
   @DF-RHF iter   4:  -540.53894474166157   -1.93836e-05   1.01196e-05 DIIS
   @DF-RHF iter   5:  -540.53894794827443   -3.20661e-06   3.22911e-06 DIIS
   @DF-RHF iter   6:  -540.53894817942000   -2.31146e-07   1.13681e-06 DIIS
   @DF-RHF iter   7:  -540.53894822090751   -4.14875e-08   2.41200e-07 DIIS
   @DF-RHF iter   8:  -540.53894822260247   -1.69496e-09   1.03074e-07 DIIS
   @DF-RHF iter   9:  -540.53894822287475   -2.72280e-10   2.71902e-08 DIIS
   @DF-RHF iter  10:  -540.53894822289953   -2.47837e-11   1.13682e-08 DIIS
   @DF-RHF iter  11:  -540.53894822290124   -1.70530e-12   2.82544e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.666920     2Ap   -15.652749     3Ap   -15.624299  
       4Ap   -11.456958     5Ap   -11.329185     6Ap    -7.601265  
       7Ap    -5.449835     8Ap    -5.449433     1App   -5.449178  
       9Ap    -2.143975    10Ap    -2.143810     2App   -2.143486  
       3App   -2.143027    11Ap    -2.143008    12Ap    -1.399067  
      13Ap    -1.269146    14Ap    -1.243099    15Ap    -1.020617  
      16Ap    -0.910969    17Ap    -0.841960    18Ap    -0.798142  
      19Ap    -0.755907    20Ap    -0.734675    21Ap    -0.702697  
       4App   -0.699582    22Ap    -0.668844     5App   -0.622926  
      23Ap    -0.613658     6App   -0.489575     7App   -0.452713  
      24Ap    -0.274214    25Ap    -0.264423     8App   -0.262043  

    Virtual:                                                              

      26Ap     0.023275    27Ap     0.047573    28Ap     0.070989  
      29Ap     0.085641     9App    0.086122    30Ap     0.092216  
      31Ap     0.098942    10App    0.110593    11App    0.118183  
      32Ap     0.120991    33Ap     0.126336    34Ap     0.153059  
      12App    0.160612    35Ap     0.162468    36Ap     0.174277  
      13App    0.179459    14App    0.205842    37Ap     0.206059  
      38Ap     0.210733    15App    0.213924    39Ap     0.220039  
      40Ap     0.236717    16App    0.239395    41Ap     0.247832  
      42Ap     0.256912    17App    0.258045    43Ap     0.264362  
      44Ap     0.275976    45Ap     0.284736    46Ap     0.287746  
      18App    0.288625    47Ap     0.303774    48Ap     0.312811  
      19App    0.316306    49Ap     0.323509    20App    0.325258  
      50Ap     0.332571    51Ap     0.337969    21App    0.346392  
      52Ap     0.351928    53Ap     0.364095    22App    0.367934  
      54Ap     0.381108    55Ap     0.385978    56Ap     0.396982  
      23App    0.409926    57Ap     0.413324    58Ap     0.416852  
      24App    0.423837    25App    0.435394    59Ap     0.439773  
      60Ap     0.440820    26App    0.455643    61Ap     0.462523  
      27App    0.462530    62Ap     0.463874    63Ap     0.485940  
      64Ap     0.488954    28App    0.498617    65Ap     0.504512  
      66Ap     0.524423    67Ap     0.531099    68Ap     0.537447  
      69Ap     0.540254    29App    0.540673    70Ap     0.553372  
      30App    0.562664    71Ap     0.564021    72Ap     0.576183  
      73Ap     0.581561    31App    0.583044    74Ap     0.593521  
      32App    0.595911    75Ap     0.609468    76Ap     0.641587  
      33App    0.650556    34App    0.653108    77Ap     0.655611  
      78Ap     0.684378    35App    0.685804    79Ap     0.690290  
      80Ap     0.699954    81Ap     0.712737    36App    0.717853  
      82Ap     0.733211    37App    0.740664    83Ap     0.753026  
      84Ap     0.805898    38App    0.807070    85Ap     0.812966  
      86Ap     0.845356    39App    0.851401    87Ap     0.862667  
      88Ap     0.879222    89Ap     0.880838    90Ap     0.887469  
      40App    0.905189    91Ap     0.917785    41App    0.922989  
      92Ap     0.946314    93Ap     0.966348    94Ap     0.993194  
      95Ap     1.024529    42App    1.045936    96Ap     1.047951  
      97Ap     1.079925    43App    1.084260    98Ap     1.091668  
      99Ap     1.100119   100Ap     1.118601    44App    1.119722  
     101Ap     1.155620   102Ap     1.164347   103Ap     1.165823  
      45App    1.173863    46App    1.188162   104Ap     1.196627  
     105Ap     1.207661    47App    1.212134   106Ap     1.225340  
      48App    1.229858    49App    1.252903   107Ap     1.255741  
      50App    1.256339   108Ap     1.258142   109Ap     1.288579  
      51App    1.291959   110Ap     1.292412   111Ap     1.302360  
      52App    1.329573   112Ap     1.341616   113Ap     1.350222  
      53App    1.352973    54App    1.387332    55App    1.413008  
     114Ap     1.417610   115Ap     1.429561   116Ap     1.450263  
      56App    1.498910   117Ap     1.500170   118Ap     1.506405  
     119Ap     1.516926   120Ap     1.545933    57App    1.573676  
     121Ap     1.581516   122Ap     1.602809   123Ap     1.634722  
      58App    1.637390   124Ap     1.646650   125Ap     1.663312  
      59App    1.699785   126Ap     1.709923   127Ap     1.732236  
     128Ap     1.742829   129Ap     1.749809    60App    1.756279  
     130Ap     1.803536    61App    1.826146   131Ap     1.842625  
      62App    1.845397    63App    1.897564   132Ap     1.917065  
      64App    1.936960   133Ap     1.959524    65App    1.987733  
     134Ap     1.990139   135Ap     2.015289    66App    2.025895  
     136Ap     2.051852   137Ap     2.082637   138Ap     2.112943  
     139Ap     2.120009    67App    2.121475   140Ap     2.127469  
     141Ap     2.182638   142Ap     2.230214   143Ap     2.279871  
      68App    2.296504   144Ap     2.394191   145Ap     2.470612  
     146Ap     2.527035   147Ap     2.548151   148Ap     2.607079  
     149Ap     2.668957    69App    2.700016    70App    2.751505  
     150Ap     2.769539    71App    2.821299   151Ap     2.900778  
     152Ap     2.930510   153Ap     2.971718    72App    2.998063  
     154Ap     3.046338   155Ap     3.062024    73App    3.102420  
     156Ap     3.106438   157Ap     3.114842    74App    3.135406  
     158Ap     3.171885   159Ap     3.188008    75App    3.207134  
     160Ap     3.217616    76App    3.254285    77App    3.274324  
     161Ap     3.298746    78App    3.322903   162Ap     3.333031  
     163Ap     3.390470   164Ap     3.409876    79App    3.413302  
     165Ap     3.421308    80App    3.422012    81App    3.436187  
     166Ap     3.445102    82App    3.463153   167Ap     3.466345  
     168Ap     3.501180    83App    3.502499   169Ap     3.551826  
     170Ap     3.560416   171Ap     3.594842    84App    3.595092  
      85App    3.613604   172Ap     3.616866    86App    3.618487  
      87App    3.627342   173Ap     3.644054    88App    3.670488  
     174Ap     3.675934   175Ap     3.682996   176Ap     3.708326  
     177Ap     3.718971    89App    3.752682    90App    3.753770  
     178Ap     3.768819    91App    3.776851   179Ap     3.786831  
     180Ap     3.825383   181Ap     3.861766    92App    3.872165  
     182Ap     3.919194    93App    3.953588   183Ap     3.995775  
     184Ap     4.010262    94App    4.032576   185Ap     4.059738  
     186Ap     4.078112    95App    4.096463    96App    4.144048  
      97App    4.181075   187Ap     4.182193   188Ap     4.210688  
     189Ap     4.238894    98App    4.261730   190Ap     4.273856  
      99App    4.302847   100App    4.330704   191Ap     4.343235  
     192Ap     4.352018   101App    4.354811   102App    4.387762  
     193Ap     4.388005   103App    4.423898   194Ap     4.429367  
     104App    4.485256   195Ap     4.486456   196Ap     4.490102  
     105App    4.515350   197Ap     4.559212   198Ap     4.563947  
     106App    4.570252   199Ap     4.611089   200Ap     4.638355  
     201Ap     4.679463   202Ap     4.703538   203Ap     4.724284  
     204Ap     4.740342   205Ap     4.767295   107App    4.786217  
     206Ap     4.866011   207Ap     4.951186   208Ap     5.015661  
     209Ap     5.043365   210Ap     5.063970   108App    5.103617  
     211Ap     5.129699   109App    5.132257   110App    5.143886  
     212Ap     5.148715   213Ap     5.159934   111App    5.177809  
     214Ap     5.183072   112App    5.237277   113App    5.275255  
     215Ap     5.290334   114App    5.325346   216Ap     5.387747  
     115App    5.392512   217Ap     5.395898   218Ap     5.487694  
     219Ap     5.508220   116App    5.527603   117App    5.536208  
     220Ap     5.586582   221Ap     5.632382   118App    5.650225  
     119App    5.682261   222Ap     5.690571   223Ap     5.701127  
     120App    5.740944   224Ap     5.754753   225Ap     5.811107  
     121App    5.881491   226Ap     5.910079   122App    5.935883  
     227Ap     5.957878   123App    5.967290   124App    6.001172  
     228Ap     6.007350   229Ap     6.089682   230Ap     6.133799  
     125App    6.160464   231Ap     6.180496   126App    6.223181  
     232Ap     6.237291   233Ap     6.284960   234Ap     6.319233  
     235Ap     6.472039   236Ap     6.581235   237Ap     6.743602  
     238Ap     6.876843   239Ap     6.978626   240Ap     7.140998  
     241Ap     7.195494   242Ap     7.267341   243Ap     7.341348  
     244Ap     7.462101   245Ap    24.557847   246Ap    24.850344  
     247Ap    34.163882   248Ap    34.236530   249Ap    34.682205  
     127App   35.366808   250Ap    35.393128   251Ap    35.591702  
     252Ap    43.887233   253Ap   118.886498  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53894822290124

   => Energetics <=

    Nuclear Repulsion Energy =            315.0939484594115356
    One-Electron Energy =               -1474.4230278428003658
    Two-Electron Energy =                 618.7901311604877037
    Total Energy =                       -540.5389482229012401



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:   190.6088      Y:    89.9105      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -196.6710      Y:   -92.2939      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.0622      Y:    -2.3835      Z:     0.0000     Total:     6.5139

  Dipole Moment: [D]
     X:   -15.4085      Y:    -6.0581      Z:     0.0000     Total:    16.5567


*** tstop() called on g5 at Tue Mar 12 15:37:37 2019
Module time:
	user time   =      66.66 seconds =       1.11 minutes
	system time =       0.82 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    1147.45 seconds =      19.12 minutes
	system time =      18.87 seconds =       0.31 minutes
	total time  =        427 seconds =       7.12 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:37:37 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5389482229012401 [Eh]
	 Singles Energy            =      -0.0000000000000521 [Eh]
	 Same-Spin Energy          =      -0.4574123712539746 [Eh]
	 Opposite-Spin Energy      =      -1.1954042915064444 [Eh]
	 Correlation Energy        =      -1.6528166627604712 [Eh]
	 Total Energy              =    -542.1917648856616552 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1524707904179915 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4344851498077333 [Eh]
	 SCS Correlation Energy    =      -1.5869559402257771 [Eh]
	 SCS Total Energy          =    -542.1259041631269611 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:37:42 2019
Module time:
	user time   =      16.94 seconds =       0.28 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1164.40 seconds =      19.41 minutes
	system time =      19.50 seconds =       0.33 minutes
	total time  =        432 seconds =       7.20 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19176488566166)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049043561050        0.000000000000        0.000000000000
        2     -542.191764885662      -89.558987046550      -89.558987046550

   => 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   -89.558987
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 g5
*** at Tue Mar 12 15:37:43 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7702724821E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.92508431889736   -3.09251e+01   2.56059e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -167.45778869813083   -1.36533e+02   2.76280e-01 
   @DF-RHF iter   2:  -290.07950158238583   -1.22622e+02   1.55553e-01 DIIS
   @DF-RHF iter   3:  -295.22909744318832   -5.14960e+00   3.19256e-02 DIIS
   @DF-RHF iter   4:  -296.67952413467475   -1.45043e+00   7.81452e-03 DIIS
   @DF-RHF iter   5:  -296.72406007606219   -4.45359e-02   1.42991e-03 DIIS
   @DF-RHF iter   6:  -296.72657921273793   -2.51914e-03   1.64382e-04 DIIS
   @DF-RHF iter   7:  -296.72664775578608   -6.85430e-05   2.59931e-05 DIIS
   @DF-RHF iter   8:  -296.72665165186368   -3.89608e-06   5.93330e-06 DIIS
   @DF-RHF iter   9:  -296.72665178725111   -1.35387e-07   7.40204e-07 DIIS
   @DF-RHF iter  10:  -296.72665178995715   -2.70603e-09   2.45769e-07 DIIS
   @DF-RHF iter  11:  -296.72665179017275   -2.15607e-10   2.66476e-08 DIIS
   @DF-RHF iter  12:  -296.72665179017690   -4.14957e-12   3.93288e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437477     2Ap    -5.285993     3Ap    -5.285815  
       1App   -5.285734     4Ap    -1.979531     5Ap    -1.979491  
       2App   -1.979420     3App   -1.979225     6Ap    -1.979216  
       7Ap    -0.584158     4App   -0.105703     8Ap    -0.105516  
       9Ap    -0.104694  

    Virtual:                                                              

      10Ap     0.182197    11Ap     0.233645    12Ap     0.283191  
       5App    0.321852    13Ap     0.326094    14Ap     0.341683  
      15Ap     0.411797    16Ap     0.433326    17Ap     0.461166  
       6App    0.501779    18Ap     0.510124    19Ap     0.579801  
      20Ap     0.610750     7App    0.616399    21Ap     0.636542  
      22Ap     0.697238    23Ap     0.708826     8App    0.720600  
      24Ap     0.769469     9App    0.802734    25Ap     0.805554  
      10App    0.828783    26Ap     0.833598    27Ap     0.864944  
      28Ap     0.870375    29Ap     0.883449    11App    0.889446  
      12App    0.889988    30Ap     0.893858    31Ap     0.928026  
      13App    0.967615    32Ap     1.028841    33Ap     1.045312  
      34Ap     1.112451    35Ap     1.156288    36Ap     1.214328  
      37Ap     1.279693    38Ap     1.340102    39Ap     1.382602  
      14App    1.611542    40Ap     1.681619    41Ap     1.751754  
      42Ap     1.814944    43Ap     1.859013    44Ap     1.881252  
      45Ap     1.922026    46Ap     1.958430    15App    2.036061  
      47Ap     2.051640    16App    2.124623    48Ap     2.170573  
      17App    2.199897    49Ap     2.201456    18App    2.240288  
      50Ap     2.269100    19App    2.272094    20App    2.340019  
      51Ap     2.349662    21App    2.386941    52Ap     2.391033  
      53Ap     2.422282    54Ap     2.471976    55Ap     2.487578  
      22App    2.498630    56Ap     2.539971    23App    2.563404  
      57Ap     2.686972    58Ap     2.736550    59Ap     2.771984  
      24App    2.794875    60Ap     2.810131    25App    2.948917  
      61Ap     2.961939    26App    2.969285    62Ap     3.045926  
      63Ap     3.076747    64Ap     3.176376    27App    3.217398  
      65Ap     3.258569    66Ap     3.285294    67Ap     3.316995  
      68Ap     3.366730    69Ap     3.453852    70Ap     3.530703  
      28App    3.540909    71Ap     3.605014    72Ap     3.690598  
      73Ap     3.984052    29App    4.012531    30App    4.053596  
      31App    4.108627    32App    4.147445    33App    4.166967  
      34App    4.236150    35App    4.327019    74Ap     4.356273  
      75Ap     4.419839    76Ap     4.455790    36App    4.456841  
      37App    4.482971    77Ap     4.549132    78Ap     4.710102  
      79Ap     4.870198    80Ap     4.977098    81Ap     5.082034  
      82Ap     5.137020    38App    5.261113    83Ap     5.293232  
      84Ap     5.509398    85Ap     5.935542    86Ap     6.269033  
      87Ap     6.323431    88Ap     6.404338    89Ap     6.447052  
      39App   19.429231    90Ap    19.462694    91Ap    19.545621  
      92Ap    19.579452    93Ap    19.760132    94Ap    26.788420  
      95Ap    26.914188    96Ap    27.036345    97Ap    56.742416  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72665179017690

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2693528364987969
    Two-Electron Energy =                 228.5427010463219517
    Total Energy =                       -296.7266517901768452


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3857384655E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73111925804318   -2.96731e+02   1.17284e-03 
   @DF-RHF iter   1:  -296.74240427496159   -1.12850e-02   1.58274e-04 
   @DF-RHF iter   2:  -296.74343165391178   -1.02738e-03   4.97444e-05 DIIS
   @DF-RHF iter   3:  -296.74357100235432   -1.39348e-04   1.37374e-05 DIIS
   @DF-RHF iter   4:  -296.74357539668841   -4.39433e-06   4.44123e-06 DIIS
   @DF-RHF iter   5:  -296.74357605202346   -6.55335e-07   9.82436e-07 DIIS
   @DF-RHF iter   6:  -296.74357609213695   -4.01135e-08   4.73787e-07 DIIS
   @DF-RHF iter   7:  -296.74357610066698   -8.53004e-09   5.97511e-08 DIIS
   @DF-RHF iter   8:  -296.74357610091090   -2.43915e-10   1.01427e-08 DIIS
   @DF-RHF iter   9:  -296.74357610091329   -2.38742e-12   2.54370e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464594     2Ap    -5.312779     1App   -5.312778  
       3Ap    -5.312777     4Ap    -2.006678     5Ap    -2.006678  
       2App   -2.006678     6Ap    -2.006672     3App   -2.006671  
       7Ap    -0.607669     4App   -0.126069     8Ap    -0.126046  
       9Ap    -0.126025  

    Virtual:                                                              

      10Ap     0.125064    11Ap     0.153725    12Ap     0.178921  
       5App    0.182785    13Ap     0.186838    14Ap     0.193239  
       6App    0.213595    15Ap     0.213925    16Ap     0.235611  
      17Ap     0.249517    18Ap     0.264563     7App    0.274256  
      19Ap     0.284835     8App    0.295952    20Ap     0.301534  
      21Ap     0.316460    22Ap     0.323415     9App    0.332069  
      23Ap     0.335062    10App    0.342292    24Ap     0.348227  
      11App    0.359415    25Ap     0.365504    26Ap     0.375640  
      12App    0.382274    27Ap     0.387084    28Ap     0.393704  
      29Ap     0.404080    30Ap     0.411809    13App    0.431300  
      31Ap     0.433532    14App    0.434862    32Ap     0.436845  
      15App    0.445085    33Ap     0.463756    34Ap     0.471713  
      35Ap     0.480503    16App    0.491904    17App    0.494889  
      36Ap     0.497607    37Ap     0.498104    38Ap     0.511897  
      39Ap     0.542402    18App    0.543281    19App    0.551013  
      40Ap     0.551027    41Ap     0.564708    20App    0.568434  
      42Ap     0.571182    43Ap     0.586611    21App    0.600494  
      44Ap     0.602364    45Ap     0.610571    22App    0.617130  
      46Ap     0.620653    47Ap     0.631673    48Ap     0.655580  
      23App    0.660358    49Ap     0.669681    50Ap     0.672164  
      51Ap     0.686012    52Ap     0.692795    24App    0.693059  
      53Ap     0.701963    25App    0.719316    54Ap     0.721976  
      26App    0.723904    27App    0.737962    55Ap     0.741977  
      56Ap     0.767480    57Ap     0.769592    28App    0.772702  
      29App    0.778666    58Ap     0.798117    59Ap     0.812076  
      30App    0.824376    60Ap     0.826943    31App    0.838627  
      61Ap     0.839359    62Ap     0.845338    63Ap     0.863490  
      64Ap     0.868227    65Ap     0.881827    32App    0.901103  
      66Ap     0.902376    67Ap     0.914777    33App    0.932295  
      68Ap     0.932329    69Ap     0.992395    70Ap     1.000209  
      34App    1.011276    35App    1.019963    71Ap     1.034111  
      72Ap     1.048756    73Ap     1.065994    74Ap     1.086434  
      75Ap     1.135305    76Ap     1.135980    36App    1.142543  
      77Ap     1.172253    78Ap     1.218901    79Ap     1.275657  
      80Ap     1.296395    81Ap     1.330978    37App    1.343016  
      82Ap     1.374897    83Ap     1.383602    38App    1.385609  
      84Ap     1.390231    39App    1.390730    40App    1.399115  
      41App    1.415545    85Ap     1.422043    86Ap     1.429099  
      42App    1.440527    87Ap     1.448009    88Ap     1.457698  
      89Ap     1.477117    43App    1.478980    90Ap     1.497352  
      44App    1.506689    91Ap     1.516452    45App    1.531049  
      92Ap     1.543545    46App    1.555473    93Ap     1.567606  
      94Ap     1.589902    95Ap     1.603977    96Ap     1.610340  
      47App    1.624625    97Ap     1.631526    48App    1.637177  
      98Ap     1.655621    49App    1.668345    99Ap     1.673855  
     100Ap     1.682227   101Ap     1.709153    50App    1.709658  
     102Ap     1.721509    51App    1.723798   103Ap     1.733853  
      52App    1.740777   104Ap     1.753644    53App    1.774230  
     105Ap     1.777246   106Ap     1.805421    54App    1.825874  
     107Ap     1.826837   108Ap     1.845580   109Ap     1.870120  
     110Ap     1.879955   111Ap     1.910672    55App    1.917941  
     112Ap     1.923499   113Ap     1.940420   114Ap     1.953702  
      56App    1.976964   115Ap     2.023300    57App    2.032241  
      58App    2.043007   116Ap     2.049533   117Ap     2.062248  
      59App    2.077367   118Ap     2.096257   119Ap     2.128439  
     120Ap     2.163998    60App    2.179432   121Ap     2.190434  
     122Ap     2.239979    61App    2.255374   123Ap     2.259526  
      62App    2.305729   124Ap     2.324926   125Ap     2.408161  
      63App    2.484623   126Ap     2.488586    64App    2.517482  
     127Ap     2.523491   128Ap     2.575733   129Ap     2.596898  
     130Ap     2.617670   131Ap     2.647618    65App    2.711293  
     132Ap     2.724895    66App    2.787944   133Ap     2.841011  
     134Ap     2.905995   135Ap     3.000704   136Ap     3.015920  
     137Ap     3.163644   138Ap     3.218710   139Ap     3.231425  
     140Ap     3.350946   141Ap     3.381598   142Ap     3.587190  
     143Ap     3.626368    67App    3.723668    68App    3.749562  
     144Ap     3.750402    69App    3.754090   145Ap     3.769582  
      70App    3.776131   146Ap     3.786553    71App    3.804325  
     147Ap     3.804806    72App    3.850719   148Ap     3.926186  
      73App    3.932424   149Ap     3.937544    74App    3.958217  
      75App    3.965947   150Ap     4.011920    76App    4.016759  
     151Ap     4.035851    77App    4.046795    78App    4.119628  
      79App    4.122373   152Ap     4.148594   153Ap     4.162877  
     154Ap     4.185827   155Ap     4.241052   156Ap     4.277247  
      80App    4.278136   157Ap     4.311955   158Ap     4.328601  
      81App    4.349114   159Ap     4.349684    82App    4.429526  
     160Ap     4.432373    83App    4.467014   161Ap     4.486113  
      84App    4.498629   162Ap     4.506885   163Ap     4.552153  
      85App    4.583734   164Ap     4.612557   165Ap     4.659252  
      86App    4.688844   166Ap     4.699516    87App    4.702777  
     167Ap     4.709275    88App    4.730661    89App    4.753315  
     168Ap     4.762528   169Ap     4.798452    90App    4.799751  
     170Ap     4.805940    91App    4.814033   171Ap     4.833239  
     172Ap     4.840831   173Ap     4.880872    92App    4.886971  
      93App    4.893255   174Ap     4.935727    94App    4.938688  
      95App    4.946662   175Ap     4.958481    96App    4.966922  
     176Ap     4.973173    97App    4.978665   177Ap     4.987428  
      98App    4.994770   178Ap     5.013222    99App    5.033136  
     179Ap     5.037665   180Ap     5.066316   181Ap     5.098982  
     100App    5.114461   182Ap     5.158233   101App    5.159756  
     183Ap     5.179195   184Ap     5.218954   102App    5.229008  
     185Ap     5.230185   186Ap     5.276324   187Ap     5.280564  
     188Ap     5.320177   103App    5.334156   189Ap     5.357247  
     190Ap     5.384928   191Ap     5.435673   192Ap     5.489457  
     193Ap     5.524277   104App    5.535058   194Ap     5.566079  
     195Ap     5.589368   196Ap     5.653154   197Ap     5.685453  
     198Ap     5.742414   199Ap     5.842344   200Ap     5.896925  
     201Ap     5.919783   202Ap     5.980494   105App    6.020830  
     203Ap     6.021554   106App    6.138066   204Ap     6.169281  
     205Ap     6.257296   206Ap     6.274898   107App    6.286338  
     108App    6.373590   207Ap     6.413646   109App    6.432377  
     110App    6.522165   111App    6.528345   208Ap     6.532439  
     112App    6.581992   209Ap     6.625331   113App    6.668810  
     210Ap     6.676251   114App    6.825920   211Ap     6.833746  
     212Ap     6.848341   115App    6.856446   213Ap     6.994379  
     214Ap     7.037350   116App    7.115339   215Ap     7.172639  
     216Ap     7.200146   117App    7.268946   118App    7.365093  
     217Ap     7.377371   119App    7.398509   120App    7.440955  
     121App    7.485344   122App    7.490062   218Ap     7.517871  
     123App    7.584746   124App    7.635099   219Ap     7.664075  
     220Ap     7.734104   125App    7.807260   221Ap     7.901908  
     126App    7.940438   222Ap     7.989231   223Ap     8.011785  
     224Ap     8.120229   225Ap     8.161886   226Ap     8.252642  
     227Ap     8.397629   228Ap     8.447071   229Ap     8.767789  
     230Ap     8.783702   231Ap     8.902429   232Ap     8.929691  
     233Ap     9.028885   234Ap     9.487049   235Ap     9.542821  
     236Ap     9.579914   237Ap     9.651134   238Ap     9.889280  
     239Ap     9.903268   240Ap    11.527656   241Ap    11.731509  
     242Ap    15.002877   243Ap    15.069238   244Ap    15.420507  
     127App   35.502065   245Ap    35.525283   246Ap    35.706492  
     247Ap    43.995905   248Ap    67.439089   249Ap    67.609717  
     250Ap    94.763675   251Ap    94.851459   252Ap    95.314128  
     253Ap   119.015816  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357610091329

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429192663498497
    Two-Electron Energy =                 227.8993431654366191
    Total Energy =                       -296.7435761009132307



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:   195.3250      Y:    90.1868      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -203.1389      Y:   -93.7952      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.8139      Y:    -3.6084      Z:     0.0000     Total:     8.6068

  Dipole Moment: [D]
     X:   -19.8610      Y:    -9.1716      Z:     0.0000     Total:    21.8764


*** tstop() called on g5 at Tue Mar 12 15:38:06 2019
Module time:
	user time   =      59.57 seconds =       0.99 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    1224.48 seconds =      20.41 minutes
	system time =      20.21 seconds =       0.34 minutes
	total time  =        456 seconds =       7.60 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:38:06 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435761009132875 [Eh]
	 Singles Energy            =      -0.0000000000000082 [Eh]
	 Same-Spin Energy          =      -0.2124175253641352 [Eh]
	 Opposite-Spin Energy      =      -0.3825569661772665 [Eh]
	 Correlation Energy        =      -0.5949744915414099 [Eh]
	 Total Energy              =    -297.3385505924546806 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708058417880451 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4590683594127198 [Eh]
	 SCS Correlation Energy    =      -0.5298742012007731 [Eh]
	 SCS Total Energy          =    -297.2734503021140426 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:38:09 2019
Module time:
	user time   =      12.01 seconds =       0.20 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    1236.50 seconds =      20.61 minutes
	system time =      20.63 seconds =       0.34 minutes
	total time  =        459 seconds =       7.65 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33855059245468)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:38:09 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7702724821E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09039876648302   -2.41090e+02   8.27337e-02 
   @DF-RHF iter   1:  -243.22975912878954   -2.13936e+00   1.04195e-02 
   @DF-RHF iter   2:  -243.36122817102608   -1.31469e-01   4.30505e-03 DIIS
   @DF-RHF iter   3:  -243.38513868863402   -2.39105e-02   1.02933e-03 DIIS
   @DF-RHF iter   4:  -243.38740722634481   -2.26854e-03   2.53918e-04 DIIS
   @DF-RHF iter   5:  -243.38755736091457   -1.50135e-04   9.28908e-05 DIIS
   @DF-RHF iter   6:  -243.38758234993375   -2.49890e-05   2.12713e-05 DIIS
   @DF-RHF iter   7:  -243.38758360238464   -1.25245e-06   5.96353e-06 DIIS
   @DF-RHF iter   8:  -243.38758369117625   -8.87916e-08   1.57681e-06 DIIS
   @DF-RHF iter   9:  -243.38758369784193   -6.66569e-09   4.37483e-07 DIIS
   @DF-RHF iter  10:  -243.38758369842697   -5.85032e-10   1.56040e-07 DIIS
   @DF-RHF iter  11:  -243.38758369849251   -6.55405e-11   4.52260e-08 DIIS
   @DF-RHF iter  12:  -243.38758369849961   -7.10543e-12   1.71592e-08 DIIS
   @DF-RHF iter  13:  -243.38758369850052   -9.09495e-13   5.95523e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793863     2Ap   -15.792159     3Ap   -15.792122  
       4Ap   -11.601112     5Ap   -11.447510     6Ap    -1.525468  
       7Ap    -1.389850     8Ap    -1.375738     9Ap    -1.136087  
      10Ap    -1.037881    11Ap    -0.979966    12Ap    -0.940671  
      13Ap    -0.865180    14Ap    -0.861613     1App   -0.827970  
      15Ap    -0.801291     2App   -0.746794    16Ap    -0.727901  
       3App   -0.623848     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.028620     5App    0.006568    18Ap     0.010255  
      19Ap     0.026602    20Ap     0.041884    21Ap     0.075058  
      22Ap     0.100158    23Ap     0.109174     6App    0.116346  
      24Ap     0.123227     7App    0.135904    25Ap     0.153413  
      26Ap     0.200752    27Ap     0.216558    28Ap     0.292437  
      29Ap     0.317362    30Ap     0.334795    31Ap     0.371845  
       8App    0.470426    32Ap     0.497168    33Ap     0.521262  
       9App    0.533975    34Ap     0.545630    35Ap     0.566413  
      36Ap     0.576907    37Ap     0.697066    38Ap     0.701466  
      10App    0.723497    39Ap     0.724650    40Ap     0.743313  
      41Ap     0.778022    11App    0.816763    42Ap     0.822345  
      12App    0.838473    43Ap     0.856129    44Ap     0.884284  
      45Ap     0.908013    13App    0.923704    46Ap     0.923755  
      47Ap     0.940790    14App    0.946407    48Ap     0.948769  
      15App    0.950262    49Ap     0.982074    16App    1.054198  
      50Ap     1.056000    51Ap     1.090191    52Ap     1.104760  
      53Ap     1.135229    54Ap     1.189960    17App    1.219767  
      55Ap     1.255311    18App    1.291480    19App    1.302225  
      56Ap     1.303378    20App    1.378421    21App    1.398951  
      57Ap     1.407636    58Ap     1.438800    59Ap     1.519355  
      22App    1.618344    23App    1.666604    60Ap     1.746214  
      61Ap     1.800906    24App    1.849677    62Ap     1.883583  
      25App    1.891488    63Ap     1.933905    26App    1.940206  
      64Ap     1.953868    65Ap     1.979226    66Ap     2.008887  
      67Ap     2.037231    27App    2.066042    68Ap     2.104310  
      69Ap     2.111965    70Ap     2.165129    71Ap     2.272264  
      72Ap     2.333669    73Ap     2.422310    28App    2.423634  
      74Ap     2.432131    75Ap     2.508488    76Ap     2.566991  
      29App    2.595605    77Ap     2.638911    30App    2.653370  
      31App    2.687018    32App    2.778296    78Ap     2.803166  
      33App    2.927891    34App    2.972945    79Ap     3.069683  
      35App    3.115659    80Ap     3.139053    81Ap     3.166482  
      82Ap     3.184054    83Ap     3.266899    84Ap     3.347874  
      85Ap     3.402003    86Ap     3.424627    87Ap     3.809490  
      88Ap     3.875730    36App    7.698889    89Ap     7.713412  
      90Ap     7.756179    91Ap     9.186380    37App   10.128402  
      38App   10.128972    92Ap    10.129011    93Ap    10.140828  
      94Ap    10.266167    39App   53.917398    95Ap    53.980574  
      96Ap    54.183098    97Ap   128.461989  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38758369850052

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9383567222998863
    Two-Electron Energy =                 266.1077411394720116
    Total Energy =                       -243.3875836985005208


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3857384655E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52189118023773   -2.43522e+02   1.33784e-02 
   @DF-RHF iter   1:  -243.66291177022731   -1.41021e-01   4.22703e-04 
   @DF-RHF iter   2:  -243.66384210927956   -9.30339e-04   7.47692e-05 DIIS
   @DF-RHF iter   3:  -243.66390518533385   -6.30761e-05   2.75362e-05 DIIS
   @DF-RHF iter   4:  -243.66391457817659   -9.39284e-06   7.04013e-06 DIIS
   @DF-RHF iter   5:  -243.66391552188372   -9.43707e-07   1.81391e-06 DIIS
   @DF-RHF iter   6:  -243.66391557257614   -5.06924e-08   6.74518e-07 DIIS
   @DF-RHF iter   7:  -243.66391558115825   -8.58211e-09   1.35519e-07 DIIS
   @DF-RHF iter   8:  -243.66391558149959   -3.41345e-10   5.49131e-08 DIIS
   @DF-RHF iter   9:  -243.66391558155613   -5.65308e-11   1.32392e-08 DIIS
   @DF-RHF iter  10:  -243.66391558156155   -5.42855e-12   5.23069e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789433     3Ap   -15.787253  
       4Ap   -11.595728     5Ap   -11.440119     6Ap    -1.535205  
       7Ap    -1.400467     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041997    11Ap    -0.976964    12Ap    -0.938348  
      13Ap    -0.861701    14Ap    -0.858979     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622280     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084248    18Ap    -0.060694    19Ap    -0.056612  
       5App   -0.048380    20Ap    -0.034468    21Ap    -0.029831  
      22Ap    -0.010524     6App   -0.009566    23Ap    -0.005739  
      24Ap     0.010485     7App    0.019127    25Ap     0.032871  
      26Ap     0.044078     8App    0.046518    27Ap     0.055313  
       9App    0.063375    28Ap     0.068513    10App    0.073096  
      29Ap     0.076662    30Ap     0.086383    11App    0.088776  
      31Ap     0.097885    12App    0.112293    32Ap     0.118301  
      33Ap     0.122340    13App    0.127647    34Ap     0.131452  
      35Ap     0.134530    14App    0.146242    36Ap     0.155245  
      37Ap     0.160989    38Ap     0.173534    39Ap     0.177162  
      15App    0.184191    16App    0.193307    40Ap     0.193653  
      41Ap     0.201286    17App    0.205457    42Ap     0.208868  
      43Ap     0.217805    44Ap     0.229487    45Ap     0.237993  
      18App    0.238202    46Ap     0.249001    19App    0.260345  
      47Ap     0.266723    48Ap     0.273926    49Ap     0.283895  
      20App    0.299467    50Ap     0.301002    51Ap     0.303863  
      52Ap     0.316499    21App    0.316537    22App    0.330803  
      53Ap     0.333868    23App    0.345257    54Ap     0.347935  
      55Ap     0.360412    56Ap     0.370581    57Ap     0.375069  
      24App    0.388024    58Ap     0.404766    59Ap     0.414296  
      60Ap     0.422930    25App    0.424566    61Ap     0.426765  
      62Ap     0.431543    63Ap     0.441411    26App    0.441889  
      64Ap     0.456910    65Ap     0.465306    27App    0.479713  
      66Ap     0.485747    67Ap     0.509710    68Ap     0.525924  
      69Ap     0.533060    28App    0.536706    29App    0.544320  
      30App    0.557077    70Ap     0.561713    71Ap     0.579535  
      31App    0.583902    72Ap     0.594013    32App    0.594944  
      33App    0.612206    73Ap     0.618068    74Ap     0.630735  
      34App    0.630931    75Ap     0.645677    76Ap     0.661272  
      35App    0.679118    77Ap     0.683801    78Ap     0.696438  
      79Ap     0.706750    36App    0.739232    80Ap     0.744439  
      81Ap     0.755361    82Ap     0.759249    83Ap     0.769747  
      37App    0.776292    84Ap     0.779640    85Ap     0.795716  
      38App    0.796334    86Ap     0.825372    87Ap     0.840968  
      88Ap     0.873713    89Ap     0.889885    90Ap     0.920167  
      39App    0.929043    91Ap     0.958625    92Ap     0.965308  
      40App    0.965857    93Ap     0.984596    41App    0.989832  
      94Ap     1.013434    95Ap     1.027725    96Ap     1.031758  
      97Ap     1.054068    42App    1.056753    43App    1.065806  
      98Ap     1.084369    44App    1.090761    45App    1.116729  
      99Ap     1.130508   100Ap     1.145274    46App    1.175272  
     101Ap     1.178608    47App    1.206810   102Ap     1.215857  
     103Ap     1.245552    48App    1.246179   104Ap     1.286689  
      49App    1.291549   105Ap     1.294356   106Ap     1.311855  
     107Ap     1.337441    50App    1.373898   108Ap     1.379405  
     109Ap     1.393255   110Ap     1.418776   111Ap     1.444592  
     112Ap     1.467436    51App    1.507324   113Ap     1.518410  
     114Ap     1.523323    52App    1.566960   115Ap     1.570024  
     116Ap     1.603559   117Ap     1.618612   118Ap     1.636674  
      53App    1.639554   119Ap     1.680538    54App    1.687297  
      55App    1.716702   120Ap     1.731889    56App    1.832854  
     121Ap     1.840606    57App    1.843514   122Ap     1.848606  
      58App    1.853062    59App    1.855006   123Ap     1.871446  
     124Ap     1.883618    60App    1.891910    61App    1.916994  
     125Ap     1.929380   126Ap     1.937503   127Ap     1.943190  
     128Ap     1.951319    62App    1.987000   129Ap     1.988974  
     130Ap     2.005006   131Ap     2.015295   132Ap     2.053771  
     133Ap     2.109776    63App    2.172091   134Ap     2.173507  
      64App    2.181511   135Ap     2.199804    65App    2.209429  
     136Ap     2.262962   137Ap     2.284938   138Ap     2.344625  
     139Ap     2.384922   140Ap     2.412171   141Ap     2.413553  
     142Ap     2.487745   143Ap     2.536384    66App    2.564214  
      67App    2.610392   144Ap     2.649685    68App    2.692204  
     145Ap     2.781487   146Ap     2.805202   147Ap     2.844127  
      69App    2.884703   148Ap     2.919042   149Ap     2.944998  
     150Ap     2.971011   151Ap     2.989517    70App    2.992206  
      71App    3.008201   152Ap     3.044144   153Ap     3.053723  
      72App    3.069498   154Ap     3.076535    73App    3.140032  
      74App    3.158299   155Ap     3.170721    75App    3.186846  
     156Ap     3.209717   157Ap     3.258105   158Ap     3.281143  
      76App    3.281916   159Ap     3.285009    77App    3.297192  
      78App    3.300733    79App    3.327155   160Ap     3.328985  
     161Ap     3.350464    80App    3.361409   162Ap     3.381951  
     163Ap     3.423630   164Ap     3.459835   165Ap     3.470200  
      81App    3.487031    82App    3.529190   166Ap     3.556669  
     167Ap     3.579174    83App    3.593145   168Ap     3.602049  
      84App    3.631790   169Ap     3.643468    85App    3.659115  
     170Ap     3.678093   171Ap     3.713035    86App    3.736353  
     172Ap     3.759555   173Ap     3.808881    87App    3.823481  
     174Ap     3.878411    88App    3.903909   175Ap     3.934524  
      89App    3.937161   176Ap     3.946047    90App    4.020435  
     177Ap     4.042025    91App    4.042896   178Ap     4.060234  
     179Ap     4.101449    92App    4.125380   180Ap     4.140948  
      93App    4.180555    94App    4.206463   181Ap     4.208451  
      95App    4.218510   182Ap     4.233524    96App    4.239275  
     183Ap     4.243981   184Ap     4.270393    97App    4.289515  
     185Ap     4.314530   186Ap     4.343209    98App    4.348904  
     187Ap     4.364910    99App    4.389194   188Ap     4.429816  
     189Ap     4.438846   100App    4.455664   190Ap     4.475893  
     191Ap     4.511355   192Ap     4.540099   193Ap     4.568910  
     194Ap     4.590734   195Ap     4.607017   196Ap     4.635619  
     101App    4.671270   197Ap     4.723439   198Ap     4.831594  
     199Ap     4.881435   200Ap     4.919923   201Ap     4.945859  
     102App    4.979632   103App    4.981697   202Ap     4.996570  
     203Ap     5.009784   104App    5.016793   204Ap     5.032099  
     105App    5.044934   106App    5.085461   205Ap     5.140373  
     107App    5.144665   108App    5.202354   206Ap     5.255017  
     109App    5.271656   207Ap     5.275835   208Ap     5.340256  
     209Ap     5.387454   110App    5.396165   111App    5.401784  
     210Ap     5.460029   211Ap     5.502003   112App    5.515974  
     212Ap     5.557606   213Ap     5.569177   113App    5.571358  
     114App    5.612451   214Ap     5.635012   215Ap     5.678413  
     115App    5.745857   216Ap     5.782503   116App    5.796351  
     217Ap     5.822414   117App    5.851523   118App    5.866992  
     218Ap     5.887555   219Ap     5.945405   220Ap     5.990401  
     119App    6.013121   221Ap     6.040560   120App    6.086013  
     222Ap     6.109360   223Ap     6.152103   224Ap     6.182308  
     225Ap     6.327914   226Ap     6.443091   227Ap     6.602303  
     228Ap     6.743186   229Ap     6.836557   230Ap     6.987678  
     231Ap     7.056150   232Ap     7.138185   233Ap     7.182524  
     234Ap     7.320697   121App   10.009670   235Ap    10.038519  
     122App   10.062583   236Ap    10.063740   123App   10.065195  
     237Ap    10.077825   124App   10.082685   238Ap    10.098330  
     239Ap    10.119855   240Ap    10.336557   125App   12.542226  
     241Ap    12.557439   126App   12.571204   242Ap    12.627416  
     243Ap    12.651627   244Ap    17.141252   245Ap    24.419963  
     246Ap    24.738352   247Ap    34.033131   248Ap    34.086584  
     249Ap    34.541033   127App   83.999469   250Ap    84.026632  
     251Ap    84.234015   252Ap    88.377792   253Ap   289.094271  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391558156155

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988338722672552
    Two-Electron Energy =                 266.3918864063783190
    Total Energy =                       -243.6639155815615823



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:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:38:30 2019
Module time:
	user time   =      62.43 seconds =       1.04 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    1298.96 seconds =      21.65 minutes
	system time =      21.34 seconds =       0.36 minutes
	total time  =        480 seconds =       8.00 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:38:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639155815615538 [Eh]
	 Singles Energy            =      -0.0000000000001101 [Eh]
	 Same-Spin Energy          =      -0.2393102781239841 [Eh]
	 Opposite-Spin Energy      =      -0.8068473006058070 [Eh]
	 Correlation Energy        =      -1.0461575787299011 [Eh]
	 Total Energy              =    -244.7100731602914436 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797700927079947 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682167607269684 [Eh]
	 SCS Correlation Energy    =      -1.0479868534350731 [Eh]
	 SCS Total Energy          =    -244.7119024349966310 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:38:34 2019
Module time:
	user time   =      13.14 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1312.11 seconds =      21.87 minutes
	system time =      21.80 seconds =       0.36 minutes
	total time  =        484 seconds =       8.07 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71007316029144)

   ==> 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 g5
*** at Tue Mar 12 15:38:34 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =  312.463057516531478

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7702724821E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.37960937927977   -2.88380e+02   2.59002e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -429.34282115605754   -1.40963e+02   2.51907e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -412.85150017583908    1.64913e+01   2.14093e-01 DIIS
   @DF-RHF iter   3:  -492.25429875278428   -7.94028e+01   1.37343e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -463.16900599146010    2.90853e+01   1.07767e-01 DIIS
   @DF-RHF iter   5:  -518.19645763192830   -5.50275e+01   7.34617e-02 DIIS
   @DF-RHF iter   6:  -537.88262886632890   -1.96862e+01   3.43508e-02 DIIS
   @DF-RHF iter   7:  -538.38304697344506   -5.00418e-01   2.37875e-02 DIIS
   @DF-RHF iter   8:  -540.20958672891243   -1.82654e+00   4.34448e-03 DIIS
   @DF-RHF iter   9:  -540.24034604001690   -3.07593e-02   1.83291e-03 DIIS
   @DF-RHF iter  10:  -540.24628756954496   -5.94153e-03   6.82941e-04 DIIS
   @DF-RHF iter  11:  -540.24759888614756   -1.31132e-03   2.63287e-04 DIIS
   @DF-RHF iter  12:  -540.24781347185649   -2.14586e-04   1.09654e-04 DIIS
   @DF-RHF iter  13:  -540.24785309164565   -3.96198e-05   3.96870e-05 DIIS
   @DF-RHF iter  14:  -540.24785778576779   -4.69412e-06   1.03059e-05 DIIS
   @DF-RHF iter  15:  -540.24785803786222   -2.52094e-07   2.74255e-06 DIIS
   @DF-RHF iter  16:  -540.24785806480872   -2.69465e-08   7.21397e-07 DIIS
   @DF-RHF iter  17:  -540.24785806663022   -1.82149e-09   2.01494e-07 DIIS
   @DF-RHF iter  18:  -540.24785806672935   -9.91349e-11   6.35993e-08 DIIS
   @DF-RHF iter  19:  -540.24785806674652   -1.71667e-11   2.12635e-08 DIIS
   @DF-RHF iter  20:  -540.24785806674822   -1.70530e-12   4.91513e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.674580     2Ap   -15.657431     3Ap   -15.632351  
       4Ap   -11.465268     5Ap   -11.339291     6Ap    -7.581333  
       7Ap    -5.430866     8Ap    -5.429417     1App   -5.428886  
       9Ap    -2.124649    10Ap    -2.124227     2App   -2.123668  
       3App   -2.122247    11Ap    -2.122210    12Ap    -1.391982  
      13Ap    -1.260756    14Ap    -1.234882    15Ap    -1.016052  
      16Ap    -0.909583    17Ap    -0.846644    18Ap    -0.803797  
      19Ap    -0.740614    20Ap    -0.739353    21Ap    -0.704905  
       4App   -0.703662    22Ap    -0.675393     5App   -0.627702  
      23Ap    -0.617219     6App   -0.494262     7App   -0.456877  
      24Ap    -0.256684    25Ap    -0.247088     8App   -0.245042  

    Virtual:                                                              

      26Ap     0.103181    27Ap     0.136156     9App    0.137302  
      28Ap     0.168876    29Ap     0.186172    30Ap     0.208067  
      10App    0.215406    31Ap     0.231033    32Ap     0.290043  
      33Ap     0.320259    34Ap     0.359191    35Ap     0.448410  
      36Ap     0.453093    37Ap     0.494342    38Ap     0.574218  
      11App    0.581228    39Ap     0.620808    40Ap     0.638210  
      12App    0.657112    41Ap     0.670303    13App    0.687199  
      42Ap     0.689328    43Ap     0.690588    44Ap     0.711309  
      45Ap     0.728570    14App    0.741732    46Ap     0.748643  
      15App    0.749287    47Ap     0.757034    48Ap     0.802504  
      49Ap     0.819498    16App    0.827505    50Ap     0.853004  
      51Ap     0.873171    52Ap     0.890656    53Ap     0.920018  
      17App    0.941760    54Ap     0.974651    18App    0.986532  
      55Ap     1.016002    56Ap     1.057942    19App    1.059614  
      57Ap     1.086317    58Ap     1.190978    59Ap     1.238109  
      60Ap     1.305531    61Ap     1.333018    20App    1.336941  
      21App    1.408486    62Ap     1.438512    22App    1.455310  
      23App    1.515874    24App    1.536866    63Ap     1.540179  
      64Ap     1.566796    65Ap     1.635778    25App    1.721738  
      26App    1.789952    66Ap     1.867530    67Ap     1.951038  
      27App    1.967603    68Ap     2.000003    28App    2.013153  
      69Ap     2.048445    70Ap     2.082868    29App    2.083495  
      71Ap     2.102410    72Ap     2.135877    73Ap     2.169990  
      30App    2.184588    74Ap     2.237537    75Ap     2.253227  
      76Ap     2.291626    77Ap     2.404731    78Ap     2.455696  
      31App    2.538192    79Ap     2.547146    80Ap     2.577420  
      81Ap     2.631427    82Ap     2.695974    32App    2.732344  
      83Ap     2.771480    33App    2.785409    34App    2.823111  
      35App    2.905951    84Ap     2.916025    36App    3.055857  
      37App    3.109885    85Ap     3.185908    38App    3.229785  
      86Ap     3.257177    87Ap     3.295137    88Ap     3.332457  
      89Ap     3.397626    90Ap     3.482991    91Ap     3.549770  
      92Ap     3.553385    93Ap     3.949841    94Ap     4.010876  
      39App   19.286469    95Ap    19.322038    96Ap    19.434904  
      97Ap    56.598976  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24785806674822

   => Energetics <=

    Nuclear Repulsion Energy =            312.4630575165314781
    One-Electron Energy =               -1468.9639872941675094
    Two-Electron Energy =                 616.2530717108877525
    Total Energy =                       -540.2478580667482220


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.134462490616     1.908992457726     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14508  B =      0.00625  C =      0.00600 [cm^-1]
  Rotational constants: A =   4349.30140  B =    187.36603  C =    179.83904 [MHz]
  Nuclear repulsion =  312.463057516531478

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3857384655E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38684780586277   -5.40387e+02   1.34393e-02 
   @DF-RHF iter   1:  -540.53691561048970   -1.50068e-01   4.44958e-04 
   @DF-RHF iter   2:  -540.53848889267408   -1.57328e-03   8.80744e-05 DIIS
   @DF-RHF iter   3:  -540.53862562459278   -1.36732e-04   3.61585e-05 DIIS
   @DF-RHF iter   4:  -540.53864530681619   -1.96822e-05   1.02032e-05 DIIS
   @DF-RHF iter   5:  -540.53864866141157   -3.35460e-06   3.25196e-06 DIIS
   @DF-RHF iter   6:  -540.53864890845080   -2.47039e-07   1.16847e-06 DIIS
   @DF-RHF iter   7:  -540.53864895374863   -4.52978e-08   2.45354e-07 DIIS
   @DF-RHF iter   8:  -540.53864895558104   -1.83240e-09   1.05717e-07 DIIS
   @DF-RHF iter   9:  -540.53864895586389   -2.82853e-10   2.73149e-08 DIIS
   @DF-RHF iter  10:  -540.53864895588936   -2.54659e-11   1.16503e-08 DIIS
   @DF-RHF iter  11:  -540.53864895589254   -3.18323e-12   2.87336e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.669718     2Ap   -15.655742     3Ap   -15.629618  
       4Ap   -11.460446     5Ap   -11.331121     6Ap    -7.598889  
       7Ap    -5.447476     8Ap    -5.447024     1App   -5.446786  
       9Ap    -2.141577    10Ap    -2.141410     2App   -2.141112  
       3App   -2.140589    11Ap    -2.140571    12Ap    -1.402253  
      13Ap    -1.271947    14Ap    -1.246861    15Ap    -1.023037  
      16Ap    -0.913716    17Ap    -0.844707    18Ap    -0.801614  
      19Ap    -0.751530    20Ap    -0.737433    21Ap    -0.707166  
       4App   -0.702175    22Ap    -0.671651     5App   -0.625571  
      23Ap    -0.615666     6App   -0.492608     7App   -0.456276  
      24Ap    -0.270953    25Ap    -0.261308     8App   -0.259228  

    Virtual:                                                              

      26Ap     0.021792    27Ap     0.046392    28Ap     0.069603  
      29Ap     0.085398     9App    0.086556    30Ap     0.091040  
      31Ap     0.100484    10App    0.109089    11App    0.116001  
      32Ap     0.120210    33Ap     0.124640    34Ap     0.151907  
      12App    0.159356    35Ap     0.162075    36Ap     0.172311  
      13App    0.177139    14App    0.204882    37Ap     0.205075  
      38Ap     0.209697    15App    0.213372    39Ap     0.218205  
      40Ap     0.234748    16App    0.238653    41Ap     0.247493  
      42Ap     0.254310    17App    0.255990    43Ap     0.262921  
      44Ap     0.274242    45Ap     0.283620    46Ap     0.286804  
      18App    0.286920    47Ap     0.302321    48Ap     0.310911  
      19App    0.314706    49Ap     0.322275    20App    0.322429  
      50Ap     0.330001    51Ap     0.335904    21App    0.344539  
      52Ap     0.349859    53Ap     0.361891    22App    0.365729  
      54Ap     0.379256    55Ap     0.381886    56Ap     0.394547  
      23App    0.407535    57Ap     0.411962    58Ap     0.417295  
      24App    0.422215    25App    0.433557    59Ap     0.436717  
      60Ap     0.438738    26App    0.457413    27App    0.460782  
      61Ap     0.460800    62Ap     0.462294    63Ap     0.484885  
      64Ap     0.489360    28App    0.497053    65Ap     0.502849  
      66Ap     0.521687    67Ap     0.529131    68Ap     0.535750  
      29App    0.538452    69Ap     0.539529    70Ap     0.551962  
      30App    0.560235    71Ap     0.560974    72Ap     0.575267  
      73Ap     0.578854    31App    0.584004    32App    0.595314  
      74Ap     0.598703    75Ap     0.604958    76Ap     0.638740  
      33App    0.645205    34App    0.650889    77Ap     0.651075  
      78Ap     0.679018    35App    0.680927    79Ap     0.687236  
      80Ap     0.693924    81Ap     0.705118    36App    0.714522  
      82Ap     0.729674    37App    0.738333    83Ap     0.750579  
      38App    0.801261    84Ap     0.802330    85Ap     0.810474  
      86Ap     0.839962    39App    0.848792    87Ap     0.857968  
      88Ap     0.876277    89Ap     0.876486    90Ap     0.885357  
      40App    0.901669    91Ap     0.915128    41App    0.919660  
      92Ap     0.943890    93Ap     0.964573    94Ap     0.990434  
      95Ap     1.021740    42App    1.043750    96Ap     1.046467  
      97Ap     1.077846    98Ap     1.081339    43App    1.081879  
      99Ap     1.097342   100Ap     1.113947    44App    1.117970  
     101Ap     1.149721   102Ap     1.159210   103Ap     1.164177  
      45App    1.172899    46App    1.185981   104Ap     1.195483  
     105Ap     1.205818    47App    1.209575   106Ap     1.217781  
      48App    1.232190   107Ap     1.254356    49App    1.254615  
      50App    1.257824   108Ap     1.258434   109Ap     1.283781  
      51App    1.292325   110Ap     1.293377   111Ap     1.304637  
      52App    1.326650   112Ap     1.335535    53App    1.345895  
     113Ap     1.348394    54App    1.378308    55App    1.410346  
     114Ap     1.414909   115Ap     1.425288   116Ap     1.448833  
      56App    1.496341   117Ap     1.497312   118Ap     1.500031  
     119Ap     1.510426   120Ap     1.542666   121Ap     1.573455  
      57App    1.574619   122Ap     1.599312   123Ap     1.625199  
      58App    1.634484   124Ap     1.641340   125Ap     1.656492  
      59App    1.695255   126Ap     1.705655   127Ap     1.725267  
     128Ap     1.739155   129Ap     1.747148    60App    1.753556  
     130Ap     1.801604    61App    1.821973   131Ap     1.841399  
      62App    1.842005    63App    1.899604   132Ap     1.917412  
      64App    1.933891   133Ap     1.934767   134Ap     1.981009  
      65App    1.984356   135Ap     2.010306    66App    2.022356  
     136Ap     2.049040   137Ap     2.079499   138Ap     2.105621  
     139Ap     2.116078    67App    2.117399   140Ap     2.124453  
     141Ap     2.177248   142Ap     2.217240   143Ap     2.267472  
      68App    2.294096   144Ap     2.391264   145Ap     2.465300  
     146Ap     2.523562   147Ap     2.545255   148Ap     2.601964  
     149Ap     2.666211    69App    2.695596    70App    2.745987  
     150Ap     2.766545    71App    2.818198   151Ap     2.895781  
     152Ap     2.927574   153Ap     2.967610    72App    2.995832  
     154Ap     3.040748   155Ap     3.057741    73App    3.100494  
     156Ap     3.102924   157Ap     3.106635    74App    3.132248  
     158Ap     3.167615   159Ap     3.182916    75App    3.203130  
     160Ap     3.211366    76App    3.252006    77App    3.272057  
     161Ap     3.293413    78App    3.319657   162Ap     3.330374  
     163Ap     3.385051   164Ap     3.406847    79App    3.410643  
     165Ap     3.418270    80App    3.419472    81App    3.432750  
     166Ap     3.440844    82App    3.460049   167Ap     3.463285  
     168Ap     3.495682    83App    3.498708   169Ap     3.549354  
     170Ap     3.554442   171Ap     3.592778    84App    3.593306  
      85App    3.615887   172Ap     3.618433    86App    3.620106  
      87App    3.629241   173Ap     3.643185    88App    3.666650  
     174Ap     3.669427   175Ap     3.678450   176Ap     3.704280  
     177Ap     3.714816    89App    3.742506    90App    3.750147  
     178Ap     3.762109    91App    3.774427   179Ap     3.782396  
     180Ap     3.820095   181Ap     3.857005    92App    3.868431  
     182Ap     3.913627    93App    3.950710   183Ap     3.975291  
     184Ap     3.994184    94App    4.029240   185Ap     4.054843  
     186Ap     4.073624    95App    4.090483    96App    4.141297  
      97App    4.177638   187Ap     4.178225   188Ap     4.195804  
     189Ap     4.233381    98App    4.258555   190Ap     4.268649  
      99App    4.300072   100App    4.328048   191Ap     4.338585  
     192Ap     4.349689   101App    4.352025   102App    4.383759  
     193Ap     4.383798   103App    4.421061   194Ap     4.423684  
     195Ap     4.479277   104App    4.481761   196Ap     4.484065  
     105App    4.512524   197Ap     4.555833   198Ap     4.560106  
     106App    4.567981   199Ap     4.607414   200Ap     4.634787  
     201Ap     4.674010   202Ap     4.700189   203Ap     4.720335  
     204Ap     4.736473   205Ap     4.762527   107App    4.784097  
     206Ap     4.860819   207Ap     4.947179   208Ap     5.013296  
     209Ap     5.040726   210Ap     5.060710   108App    5.100816  
     211Ap     5.117046   109App    5.127486   212Ap     5.132037  
     110App    5.140858   213Ap     5.156607   214Ap     5.173329  
     111App    5.174511   112App    5.232517   113App    5.271749  
     215Ap     5.286995   114App    5.322802   216Ap     5.383664  
     115App    5.389932   217Ap     5.392950   218Ap     5.482916  
     219Ap     5.505513   116App    5.524635   117App    5.532548  
     220Ap     5.583813   221Ap     5.629083   118App    5.647174  
     119App    5.680238   222Ap     5.687373   223Ap     5.697011  
     120App    5.737899   224Ap     5.751784   225Ap     5.808222  
     121App    5.878315   226Ap     5.906383   122App    5.932406  
     227Ap     5.954472   123App    5.964941   124App    5.997912  
     228Ap     6.004524   229Ap     6.086284   230Ap     6.130005  
     125App    6.156770   231Ap     6.177341   126App    6.219703  
     232Ap     6.234423   233Ap     6.281672   234Ap     6.315033  
     235Ap     6.467460   236Ap     6.578038   237Ap     6.739993  
     238Ap     6.873136   239Ap     6.974199   240Ap     7.135614  
     241Ap     7.190751   242Ap     7.264052   243Ap     7.334502  
     244Ap     7.458422   245Ap    24.554329   246Ap    24.848250  
     247Ap    34.159710   248Ap    34.231195   249Ap    34.678210  
     127App   35.368103   250Ap    35.391238   251Ap    35.573334  
     252Ap    43.861871   253Ap   118.881666  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53864895589254

   => Energetics <=

    Nuclear Repulsion Energy =            312.4630575165314781
    One-Electron Energy =               -1469.1078524798977014
    Two-Electron Energy =                 616.1061460074736260
    Total Energy =                       -540.5386489558925405



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:   195.3250      Y:    90.1868      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -201.6078      Y:   -92.6076      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.2828      Y:    -2.4208      Z:     0.0000     Total:     6.7330

  Dipole Moment: [D]
     X:   -15.9693      Y:    -6.1531      Z:     0.0000     Total:    17.1137


*** tstop() called on g5 at Tue Mar 12 15:39:01 2019
Module time:
	user time   =      66.84 seconds =       1.11 minutes
	system time =       0.91 seconds =       0.02 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    1378.98 seconds =      22.98 minutes
	system time =      22.72 seconds =       0.38 minutes
	total time  =        511 seconds =       8.52 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:39:01 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5386489558925405 [Eh]
	 Singles Energy            =      -0.0000000000000535 [Eh]
	 Same-Spin Energy          =      -0.4566267761151733 [Eh]
	 Opposite-Spin Energy      =      -1.1944009452687971 [Eh]
	 Correlation Energy        =      -1.6510277213840239 [Eh]
	 Total Energy              =    -542.1896766772765659 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1522089253717244 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4332811343225564 [Eh]
	 SCS Correlation Energy    =      -1.5854900596943344 [Eh]
	 SCS Total Energy          =    -542.1241390155868203 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:39:06 2019
Module time:
	user time   =      16.69 seconds =       0.28 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1395.67 seconds =      23.26 minutes
	system time =      23.30 seconds =       0.39 minutes
	total time  =        516 seconds =       8.60 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18967667727657)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048623752746        0.000000000000        0.000000000000
        2     -542.189676677277      -88.512050145617      -88.512050145617

   => 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   -88.512050
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 g5
*** at Tue Mar 12 15:39:07 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7716570955E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96769332603926   -3.09677e+01   2.56424e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -166.95540759073896   -1.35988e+02   2.75925e-01 
   @DF-RHF iter   2:  -290.08533691731003   -1.23130e+02   1.55607e-01 DIIS
   @DF-RHF iter   3:  -295.22271047838029   -5.13737e+00   3.22252e-02 DIIS
   @DF-RHF iter   4:  -296.67908885454875   -1.45638e+00   7.78851e-03 DIIS
   @DF-RHF iter   5:  -296.72397529952650   -4.48864e-02   1.44087e-03 DIIS
   @DF-RHF iter   6:  -296.72653352735665   -2.55823e-03   1.63368e-04 DIIS
   @DF-RHF iter   7:  -296.72660245953790   -6.89322e-05   2.63207e-05 DIIS
   @DF-RHF iter   8:  -296.72660643317658   -3.97364e-06   6.08671e-06 DIIS
   @DF-RHF iter   9:  -296.72660657242011   -1.39244e-07   8.01527e-07 DIIS
   @DF-RHF iter  10:  -296.72660657563006   -3.20995e-09   2.68726e-07 DIIS
   @DF-RHF iter  11:  -296.72660657587289   -2.42835e-10   2.63150e-08 DIIS
   @DF-RHF iter  12:  -296.72660657587659   -3.69482e-12   3.83996e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437356     2Ap    -5.285872     3Ap    -5.285693  
       1App   -5.285617     4Ap    -1.979410     5Ap    -1.979369  
       2App   -1.979301     3App   -1.979106     6Ap    -1.979098  
       7Ap    -0.584064     4App   -0.105615     8Ap    -0.105442  
       9Ap    -0.104612  

    Virtual:                                                              

      10Ap     0.180760    11Ap     0.232109    12Ap     0.280689  
       5App    0.320760    13Ap     0.323920    14Ap     0.339643  
      15Ap     0.410038    16Ap     0.430223    17Ap     0.457774  
       6App    0.499430    18Ap     0.507340    19Ap     0.578427  
      20Ap     0.606194     7App    0.614925    21Ap     0.634877  
      22Ap     0.694994    23Ap     0.705705     8App    0.718875  
      24Ap     0.766132     9App    0.801249    25Ap     0.805433  
      10App    0.827359    26Ap     0.832256    27Ap     0.864231  
      28Ap     0.866318    29Ap     0.883190    11App    0.889507  
      12App    0.889981    30Ap     0.891875    31Ap     0.921847  
      13App    0.964292    32Ap     1.024396    33Ap     1.031882  
      34Ap     1.109369    35Ap     1.150951    36Ap     1.209214  
      37Ap     1.272609    38Ap     1.337082    39Ap     1.380256  
      14App    1.610383    40Ap     1.679744    41Ap     1.750168  
      42Ap     1.811964    43Ap     1.854814    44Ap     1.877435  
      45Ap     1.913342    46Ap     1.956624    15App    2.034667  
      47Ap     2.048803    16App    2.123230    48Ap     2.168513  
      17App    2.195165    49Ap     2.199386    18App    2.238954  
      50Ap     2.267644    19App    2.270970    20App    2.337124  
      51Ap     2.345871    21App    2.384506    52Ap     2.388448  
      53Ap     2.420560    54Ap     2.468039    55Ap     2.484229  
      22App    2.496348    56Ap     2.536767    23App    2.560483  
      57Ap     2.684514    58Ap     2.734113    59Ap     2.767843  
      24App    2.792217    60Ap     2.807810    25App    2.946516  
      61Ap     2.959345    26App    2.966238    62Ap     3.043399  
      63Ap     3.074100    64Ap     3.173136    27App    3.215559  
      65Ap     3.255315    66Ap     3.277036    67Ap     3.315012  
      68Ap     3.363240    69Ap     3.451624    70Ap     3.528158  
      28App    3.539507    71Ap     3.602101    72Ap     3.687696  
      73Ap     3.981511    29App    4.010504    30App    4.050088  
      31App    4.105666    32App    4.144869    33App    4.165064  
      34App    4.231492    35App    4.324226    74Ap     4.353044  
      75Ap     4.413180    76Ap     4.452892    36App    4.453837  
      37App    4.480141    77Ap     4.545539    78Ap     4.706749  
      79Ap     4.866602    80Ap     4.974027    81Ap     5.079745  
      82Ap     5.134083    38App    5.259843    83Ap     5.291834  
      84Ap     5.506673    85Ap     5.932673    86Ap     6.267154  
      87Ap     6.319249    88Ap     6.401161    89Ap     6.443380  
      39App   19.428537    90Ap    19.460429    91Ap    19.541380  
      92Ap    19.580457    93Ap    19.758651    94Ap    26.784253  
      95Ap    26.911319    96Ap    27.030023    97Ap    56.734886  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72660657587659

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2721033213356350
    Two-Electron Energy =                 228.5454967454590474
    Total Energy =                       -296.7266065758765876


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3954969854E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73107639134179   -2.96731e+02   1.17894e-03 
   @DF-RHF iter   1:  -296.74240386644851   -1.13275e-02   1.58516e-04 
   @DF-RHF iter   2:  -296.74343332200783   -1.02946e-03   4.97591e-05 DIIS
   @DF-RHF iter   3:  -296.74357291634107   -1.39594e-04   1.35516e-05 DIIS
   @DF-RHF iter   4:  -296.74357723620631   -4.31987e-06   4.43351e-06 DIIS
   @DF-RHF iter   5:  -296.74357788136467   -6.45158e-07   9.69332e-07 DIIS
   @DF-RHF iter   6:  -296.74357792118803   -3.98234e-08   4.72461e-07 DIIS
   @DF-RHF iter   7:  -296.74357792958904   -8.40100e-09   5.95181e-08 DIIS
   @DF-RHF iter   8:  -296.74357792983085   -2.41812e-10   1.00871e-08 DIIS
   @DF-RHF iter   9:  -296.74357792983409   -3.24007e-12   2.51989e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464597     2Ap    -5.312783     1App   -5.312782  
       3Ap    -5.312780     4Ap    -2.006682     5Ap    -2.006682  
       2App   -2.006681     6Ap    -2.006675     3App   -2.006675  
       7Ap    -0.607673     4App   -0.126074     8Ap    -0.126051  
       9Ap    -0.126029  

    Virtual:                                                              

      10Ap     0.124107    11Ap     0.152863    12Ap     0.179640  
       5App    0.182844    13Ap     0.186802    14Ap     0.192104  
       6App    0.212556    15Ap     0.212885    16Ap     0.234300  
      17Ap     0.247933    18Ap     0.263945     7App    0.272916  
      19Ap     0.283694     8App    0.294829    20Ap     0.300574  
      21Ap     0.315384    22Ap     0.321965     9App    0.331719  
      23Ap     0.333346    10App    0.341206    24Ap     0.347340  
      11App    0.358011    25Ap     0.364060    26Ap     0.375083  
      12App    0.379820    27Ap     0.386034    28Ap     0.392830  
      29Ap     0.402209    30Ap     0.410000    13App    0.429657  
      31Ap     0.432216    14App    0.433473    32Ap     0.435145  
      15App    0.443029    33Ap     0.461492    34Ap     0.470184  
      35Ap     0.479677    16App    0.490517    17App    0.492746  
      36Ap     0.495324    37Ap     0.496853    38Ap     0.509443  
      39Ap     0.540500    18App    0.541098    19App    0.549402  
      40Ap     0.550302    41Ap     0.562745    20App    0.567213  
      42Ap     0.571614    43Ap     0.585133    44Ap     0.599245  
      21App    0.600283    45Ap     0.607428    22App    0.614407  
      46Ap     0.619824    47Ap     0.628900    48Ap     0.654679  
      23App    0.659476    49Ap     0.667791    50Ap     0.670366  
      51Ap     0.685215    52Ap     0.689685    24App    0.690726  
      53Ap     0.701243    25App    0.718973    26App    0.722496  
      54Ap     0.726341    27App    0.735091    55Ap     0.738504  
      56Ap     0.763655    57Ap     0.767012    28App    0.768710  
      29App    0.776305    58Ap     0.791392    59Ap     0.808476  
      30App    0.821042    60Ap     0.823784    31App    0.831888  
      61Ap     0.834024    62Ap     0.842554    63Ap     0.861372  
      64Ap     0.863955    65Ap     0.876871    32App    0.898204  
      66Ap     0.899937    67Ap     0.911617    68Ap     0.925600  
      33App    0.930264    69Ap     0.987897    70Ap     0.997509  
      34App    1.005118    35App    1.017649    71Ap     1.031909  
      72Ap     1.045451    73Ap     1.063271    74Ap     1.083166  
      75Ap     1.133341    76Ap     1.134361    36App    1.141128  
      77Ap     1.165458    78Ap     1.216111    79Ap     1.267713  
      80Ap     1.290245    81Ap     1.333502    37App    1.341228  
      82Ap     1.373367    83Ap     1.379726    38App    1.386074  
      84Ap     1.389839    39App    1.390877    40App    1.399636  
      41App    1.415845    85Ap     1.418111    86Ap     1.427339  
      42App    1.440144    87Ap     1.452437    88Ap     1.454237  
      89Ap     1.469764    43App    1.476854    90Ap     1.494466  
      44App    1.505264    91Ap     1.513811    45App    1.524379  
      92Ap     1.538662    46App    1.551648    93Ap     1.563611  
      94Ap     1.583262    95Ap     1.601715    96Ap     1.606294  
      47App    1.620635    97Ap     1.627322    48App    1.635277  
      98Ap     1.653378    49App    1.667390    99Ap     1.670226  
     100Ap     1.680233   101Ap     1.703092    50App    1.706642  
      51App    1.717900   102Ap     1.719794   103Ap     1.731455  
      52App    1.737780   104Ap     1.748749    53App    1.772042  
     105Ap     1.772556   106Ap     1.801825   107Ap     1.820492  
      54App    1.823157   108Ap     1.840029   109Ap     1.865561  
     110Ap     1.874490   111Ap     1.906118    55App    1.915590  
     112Ap     1.921221   113Ap     1.935463   114Ap     1.949596  
      56App    1.973570   115Ap     2.006425    57App    2.031517  
      58App    2.041139   116Ap     2.043822   117Ap     2.057470  
      59App    2.071177   118Ap     2.094540   119Ap     2.120007  
     120Ap     2.162816    60App    2.177285   121Ap     2.178587  
     122Ap     2.238178    61App    2.253116   123Ap     2.253841  
      62App    2.301652   124Ap     2.315752   125Ap     2.404056  
      63App    2.482212   126Ap     2.483530    64App    2.513634  
     127Ap     2.520416   128Ap     2.568927   129Ap     2.589151  
     130Ap     2.614601   131Ap     2.636359    65App    2.708092  
     132Ap     2.720597    66App    2.785450   133Ap     2.833576  
     134Ap     2.902225   135Ap     2.994296   136Ap     3.013059  
     137Ap     3.161472   138Ap     3.216277   139Ap     3.225138  
     140Ap     3.346392   141Ap     3.378404   142Ap     3.582432  
     143Ap     3.620602    67App    3.722506    68App    3.749480  
     144Ap     3.750152    69App    3.753354   145Ap     3.763987  
      70App    3.774500   146Ap     3.783308   147Ap     3.800793  
      71App    3.802818    72App    3.848983   148Ap     3.896558  
      73App    3.930465   149Ap     3.935993    74App    3.955658  
      75App    3.962279   150Ap     4.009714    76App    4.012495  
     151Ap     4.034409    77App    4.043011    78App    4.118306  
      79App    4.120798   152Ap     4.146893   153Ap     4.158430  
     154Ap     4.180976   155Ap     4.238810   156Ap     4.271910  
      80App    4.276432   157Ap     4.308764   158Ap     4.326700  
      81App    4.346323   159Ap     4.347244    82App    4.427019  
     160Ap     4.428953    83App    4.464829   161Ap     4.483219  
      84App    4.496105   162Ap     4.504839   163Ap     4.549943  
      85App    4.581677   164Ap     4.608005   165Ap     4.657125  
      86App    4.687285   166Ap     4.696546    87App    4.700003  
     167Ap     4.705448    88App    4.728271    89App    4.751130  
     168Ap     4.759611   169Ap     4.791874    90App    4.797649  
     170Ap     4.803992    91App    4.809468   171Ap     4.831005  
     172Ap     4.838617   173Ap     4.879089    92App    4.885105  
      93App    4.891349   174Ap     4.928891    94App    4.936319  
      95App    4.943939   175Ap     4.953778    96App    4.964368  
     176Ap     4.968553    97App    4.976309   177Ap     4.984747  
      98App    4.992098   178Ap     5.010370    99App    5.029076  
     179Ap     5.034845   180Ap     5.064308   181Ap     5.095058  
     100App    5.112820   182Ap     5.146424   101App    5.156991  
     183Ap     5.171255   184Ap     5.197890   185Ap     5.218033  
     102App    5.226487   186Ap     5.273703   187Ap     5.274980  
     188Ap     5.310045   103App    5.332036   189Ap     5.355196  
     190Ap     5.382199   191Ap     5.431624   192Ap     5.487090  
     193Ap     5.521627   104App    5.533562   194Ap     5.562347  
     195Ap     5.587564   196Ap     5.647505   197Ap     5.680394  
     198Ap     5.737200   199Ap     5.839760   200Ap     5.894102  
     201Ap     5.916799   202Ap     5.978518   203Ap     6.015995  
     105App    6.019398   106App    6.136332   204Ap     6.161512  
     205Ap     6.253888   206Ap     6.272506   107App    6.284089  
     108App    6.371226   207Ap     6.410532   109App    6.429785  
     110App    6.519627   111App    6.526093   208Ap     6.530259  
     112App    6.578987   209Ap     6.621405   113App    6.665528  
     210Ap     6.673711   114App    6.822621   211Ap     6.830795  
     212Ap     6.845946   115App    6.853652   213Ap     6.992662  
     214Ap     7.034777   116App    7.113182   215Ap     7.170774  
     216Ap     7.196972   117App    7.265908   118App    7.361297  
     217Ap     7.374255   119App    7.396136   120App    7.438699  
     121App    7.482057   122App    7.487221   218Ap     7.515257  
     123App    7.581553   124App    7.631282   219Ap     7.660956  
     220Ap     7.731347   125App    7.805037   221Ap     7.899132  
     126App    7.939187   222Ap     7.986775   223Ap     8.009405  
     224Ap     8.117269   225Ap     8.159086   226Ap     8.248464  
     227Ap     8.394782   228Ap     8.443776   229Ap     8.762467  
     230Ap     8.779950   231Ap     8.899929   232Ap     8.924316  
     233Ap     9.021184   234Ap     9.485111   235Ap     9.538951  
     236Ap     9.576945   237Ap     9.648494   238Ap     9.885529  
     239Ap     9.901020   240Ap    11.526267   241Ap    11.728764  
     242Ap    15.000344   243Ap    15.065301   244Ap    15.417940  
     127App   35.501298   245Ap    35.521637   246Ap    35.683115  
     247Ap    43.965977   248Ap    67.436445   249Ap    67.608152  
     250Ap    94.760406   251Ap    94.846971   252Ap    95.311484  
     253Ap   119.008133  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357792983409

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6428241486752313
    Two-Electron Energy =                 227.8992462188411423
    Total Energy =                       -296.7435779298340890



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:   200.0413      Y:    90.4632      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -208.0440      Y:   -94.0826      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.0027      Y:    -3.6194      Z:     0.0000     Total:     8.7831

  Dipole Moment: [D]
     X:   -20.3408      Y:    -9.1996      Z:     0.0000     Total:    22.3245


*** tstop() called on g5 at Tue Mar 12 15:39:29 2019
Module time:
	user time   =      58.37 seconds =       0.97 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    1454.67 seconds =      24.24 minutes
	system time =      23.95 seconds =       0.40 minutes
	total time  =        539 seconds =       8.98 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:39:29 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435779298340890 [Eh]
	 Singles Energy            =      -0.0000000000000080 [Eh]
	 Same-Spin Energy          =      -0.2123333738978331 [Eh]
	 Opposite-Spin Energy      =      -0.3822750279166439 [Eh]
	 Correlation Energy        =      -0.5946084018144850 [Eh]
	 Total Energy              =    -297.3381863316485578 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707777912992777 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4587300334999727 [Eh]
	 SCS Correlation Energy    =      -0.5295078247992584 [Eh]
	 SCS Total Energy          =    -297.2730857546333709 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:39:32 2019
Module time:
	user time   =      12.23 seconds =       0.20 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    1466.90 seconds =      24.45 minutes
	system time =      24.36 seconds =       0.41 minutes
	total time  =        542 seconds =       9.03 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33818633164856)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:39:32 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7716570955E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09071044337304   -2.41091e+02   8.21343e-02 
   @DF-RHF iter   1:  -243.22973768286980   -2.13903e+00   1.04924e-02 
   @DF-RHF iter   2:  -243.36120761103302   -1.31470e-01   4.27486e-03 DIIS
   @DF-RHF iter   3:  -243.38511564795903   -2.39080e-02   1.01869e-03 DIIS
   @DF-RHF iter   4:  -243.38738411411720   -2.26847e-03   2.55694e-04 DIIS
   @DF-RHF iter   5:  -243.38753426860097   -1.50154e-04   9.35301e-05 DIIS
   @DF-RHF iter   6:  -243.38755925462632   -2.49860e-05   2.12691e-05 DIIS
   @DF-RHF iter   7:  -243.38756050656400   -1.25194e-06   5.96317e-06 DIIS
   @DF-RHF iter   8:  -243.38756059533100   -8.87670e-08   1.58731e-06 DIIS
   @DF-RHF iter   9:  -243.38756060199154   -6.66054e-09   4.43376e-07 DIIS
   @DF-RHF iter  10:  -243.38756060257595   -5.84407e-10   1.55966e-07 DIIS
   @DF-RHF iter  11:  -243.38756060264248   -6.65352e-11   4.41152e-08 DIIS
   @DF-RHF iter  12:  -243.38756060264899   -6.50857e-12   1.63768e-08 DIIS
   @DF-RHF iter  13:  -243.38756060264964   -6.53699e-13   5.95329e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793853     2Ap   -15.792146     3Ap   -15.792100  
       4Ap   -11.601102     5Ap   -11.447505     6Ap    -1.525461  
       7Ap    -1.389843     8Ap    -1.375729     9Ap    -1.136082  
      10Ap    -1.037874    11Ap    -0.979959    12Ap    -0.940660  
      13Ap    -0.865173    14Ap    -0.861605     1App   -0.827966  
      15Ap    -0.801286     2App   -0.746790    16Ap    -0.727897  
       3App   -0.623842     4App   -0.594411  

    Virtual:                                                              

      17Ap    -0.028919     5App    0.006627    18Ap     0.010107  
      19Ap     0.026717    20Ap     0.042022    21Ap     0.074955  
      22Ap     0.099557    23Ap     0.109592     6App    0.116433  
      24Ap     0.121956     7App    0.138302    25Ap     0.153293  
      26Ap     0.199571    27Ap     0.215985    28Ap     0.284872  
      29Ap     0.316787    30Ap     0.333721    31Ap     0.371233  
       8App    0.470427    32Ap     0.497206    33Ap     0.521134  
       9App    0.533938    34Ap     0.545669    35Ap     0.566591  
      36Ap     0.577673    37Ap     0.697101    38Ap     0.701330  
      10App    0.723500    39Ap     0.724601    40Ap     0.743302  
      41Ap     0.778037    11App    0.817154    42Ap     0.820004  
      12App    0.838788    43Ap     0.856392    44Ap     0.887800  
      45Ap     0.900933    46Ap     0.920661    13App    0.925085  
      47Ap     0.940799    14App    0.948752    48Ap     0.951993  
      15App    0.953153    49Ap     0.980733    16App    1.056367  
      50Ap     1.056470    51Ap     1.090308    52Ap     1.102925  
      53Ap     1.129485    54Ap     1.191317    17App    1.219737  
      55Ap     1.249928    18App    1.290695    19App    1.301524  
      56Ap     1.303306    20App    1.378311    21App    1.398613  
      57Ap     1.407241    58Ap     1.437476    59Ap     1.518746  
      22App    1.618349    23App    1.666599    60Ap     1.745819  
      61Ap     1.799173    24App    1.849626    62Ap     1.883361  
      25App    1.891409    63Ap     1.932659    26App    1.940083  
      64Ap     1.953413    65Ap     1.978737    66Ap     2.008645  
      67Ap     2.031029    27App    2.066033    68Ap     2.102298  
      69Ap     2.107781    70Ap     2.165148    71Ap     2.271928  
      72Ap     2.333728    73Ap     2.421954    28App    2.423635  
      74Ap     2.432012    75Ap     2.508676    76Ap     2.566681  
      29App    2.595506    77Ap     2.638938    30App    2.653208  
      31App    2.686797    32App    2.778292    78Ap     2.803020  
      33App    2.927788    34App    2.972931    79Ap     3.069427  
      35App    3.115656    80Ap     3.138976    81Ap     3.166349  
      82Ap     3.183673    83Ap     3.266615    84Ap     3.347366  
      85Ap     3.401775    86Ap     3.423946    87Ap     3.809491  
      88Ap     3.875619    36App    7.701892    89Ap     7.715639  
      90Ap     7.759976    91Ap     9.185350    37App   10.131538  
      92Ap    10.132311    38App   10.132326    93Ap    10.141532  
      94Ap    10.248736    39App   53.919420    95Ap    53.978587  
      96Ap    54.187105    97Ap   128.453425  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38756060264964

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9386179048060512
    Two-Electron Energy =                 266.1080254178290261
    Total Energy =                       -243.3875606026496712


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3954969854E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52189653067484   -2.43522e+02   1.33777e-02 
   @DF-RHF iter   1:  -243.66291152019380   -1.41015e-01   4.22701e-04 
   @DF-RHF iter   2:  -243.66384309855280   -9.31578e-04   7.47961e-05 DIIS
   @DF-RHF iter   3:  -243.66390630896069   -6.32104e-05   2.75481e-05 DIIS
   @DF-RHF iter   4:  -243.66391571871640   -9.40976e-06   7.05260e-06 DIIS
   @DF-RHF iter   5:  -243.66391666657665   -9.47860e-07   1.81820e-06 DIIS
   @DF-RHF iter   6:  -243.66391671754326   -5.09666e-08   6.76195e-07 DIIS
   @DF-RHF iter   7:  -243.66391672616652   -8.62326e-09   1.35710e-07 DIIS
   @DF-RHF iter   8:  -243.66391672650872   -3.42197e-10   5.50650e-08 DIIS
   @DF-RHF iter   9:  -243.66391672656539   -5.66729e-11   1.32931e-08 DIIS
   @DF-RHF iter  10:  -243.66391672657107   -5.68434e-12   5.24159e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789434     3Ap   -15.787256  
       4Ap   -11.595729     5Ap   -11.440120     6Ap    -1.535206  
       7Ap    -1.400468     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938349  
      13Ap    -0.861702    14Ap    -0.858980     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727186  
       3App   -0.622281     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084314    18Ap    -0.060377    19Ap    -0.056544  
       5App   -0.047699    20Ap    -0.034317    21Ap    -0.029725  
      22Ap    -0.010543     6App   -0.009690    23Ap    -0.006181  
      24Ap     0.009849     7App    0.019016    25Ap     0.032796  
      26Ap     0.043990     8App    0.046737    27Ap     0.055100  
       9App    0.063275    28Ap     0.067665    10App    0.072850  
      29Ap     0.076434    30Ap     0.086751    11App    0.089400  
      31Ap     0.098099    12App    0.113037    32Ap     0.118555  
      33Ap     0.122358    13App    0.127027    34Ap     0.131023  
      35Ap     0.134512    14App    0.145375    36Ap     0.154970  
      37Ap     0.161378    38Ap     0.172717    39Ap     0.176957  
      15App    0.183654    40Ap     0.191473    16App    0.191961  
      41Ap     0.202373    17App    0.203658    42Ap     0.209494  
      43Ap     0.217686    44Ap     0.229073    18App    0.237220  
      45Ap     0.238008    46Ap     0.247828    19App    0.259952  
      47Ap     0.265405    48Ap     0.273904    49Ap     0.281629  
      20App    0.298301    50Ap     0.299629    51Ap     0.300787  
      21App    0.315985    52Ap     0.316288    22App    0.330683  
      53Ap     0.332068    23App    0.344542    54Ap     0.348110  
      55Ap     0.359513    56Ap     0.370275    57Ap     0.374528  
      24App    0.387622    58Ap     0.404016    59Ap     0.413114  
      60Ap     0.421804    25App    0.423891    61Ap     0.426159  
      62Ap     0.430404    63Ap     0.439172    26App    0.441850  
      64Ap     0.456290    65Ap     0.463097    27App    0.479611  
      66Ap     0.483251    67Ap     0.509748    68Ap     0.526323  
      69Ap     0.533729    28App    0.537448    29App    0.542942  
      30App    0.557070    70Ap     0.562461    71Ap     0.579371  
      31App    0.584695    72Ap     0.593212    32App    0.594871  
      33App    0.609916    73Ap     0.616779    74Ap     0.629344  
      34App    0.629787    75Ap     0.644686    76Ap     0.659357  
      35App    0.676739    77Ap     0.676781    78Ap     0.696117  
      79Ap     0.704741    36App    0.738985    80Ap     0.743624  
      81Ap     0.753894    82Ap     0.758033    83Ap     0.769352  
      84Ap     0.773941    37App    0.775177    85Ap     0.795250  
      38App    0.795868    86Ap     0.825099    87Ap     0.840449  
      88Ap     0.872806    89Ap     0.889019    90Ap     0.920150  
      39App    0.928709    91Ap     0.958418    92Ap     0.964394  
      40App    0.965395    93Ap     0.983635    41App    0.987977  
      94Ap     1.011844    95Ap     1.025544    96Ap     1.030657  
      97Ap     1.053308    42App    1.056528    43App    1.065714  
      98Ap     1.082635    44App    1.090432    45App    1.115824  
      99Ap     1.130340   100Ap     1.142442    46App    1.174500  
     101Ap     1.177536    47App    1.206593   102Ap     1.213897  
     103Ap     1.239411    48App    1.245675   104Ap     1.275642  
      49App    1.291218   105Ap     1.293094   106Ap     1.308283  
     107Ap     1.336936    50App    1.373590   108Ap     1.379993  
     109Ap     1.392667   110Ap     1.416830   111Ap     1.442029  
     112Ap     1.467430    51App    1.507322   113Ap     1.512652  
     114Ap     1.521746    52App    1.566620   115Ap     1.569256  
     116Ap     1.601834   117Ap     1.618834   118Ap     1.635969  
      53App    1.639691   119Ap     1.680712    54App    1.687377  
      55App    1.716164   120Ap     1.731918    56App    1.834682  
     121Ap     1.841201    57App    1.846271   122Ap     1.849947  
      58App    1.852356    59App    1.855775   123Ap     1.869762  
     124Ap     1.884669    60App    1.892735    61App    1.916498  
     125Ap     1.931747   126Ap     1.935497   127Ap     1.943579  
     128Ap     1.950112   129Ap     1.978358    62App    1.982791  
     130Ap     2.000757   131Ap     2.011044   132Ap     2.050839  
     133Ap     2.094555   134Ap     2.149064    63App    2.173352  
      64App    2.182975   135Ap     2.198505    65App    2.206842  
     136Ap     2.258728   137Ap     2.282380   138Ap     2.333318  
     139Ap     2.369747   140Ap     2.409649   141Ap     2.413298  
     142Ap     2.480112   143Ap     2.536115    66App    2.562806  
      67App    2.608720   144Ap     2.648660    68App    2.691759  
     145Ap     2.778890   146Ap     2.804863   147Ap     2.842690  
      69App    2.884564   148Ap     2.915688   149Ap     2.943701  
     150Ap     2.970366   151Ap     2.985351    70App    2.992155  
      71App    3.007656   152Ap     3.043595   153Ap     3.051386  
      72App    3.068416   154Ap     3.075204    73App    3.139798  
      74App    3.158267   155Ap     3.168973    75App    3.186772  
     156Ap     3.209010   157Ap     3.256193   158Ap     3.280609  
      76App    3.281783   159Ap     3.284926    77App    3.296924  
      78App    3.300230   160Ap     3.326281    79App    3.326773  
     161Ap     3.347186    80App    3.360351   162Ap     3.377131  
     163Ap     3.422739   164Ap     3.453104   165Ap     3.466767  
      81App    3.486954    82App    3.527373   166Ap     3.555539  
     167Ap     3.577657    83App    3.591926   168Ap     3.597217  
      84App    3.631518   169Ap     3.642599    85App    3.658910  
     170Ap     3.673858   171Ap     3.708404    86App    3.736002  
     172Ap     3.753214   173Ap     3.805968    87App    3.823373  
     174Ap     3.878146    88App    3.903423   175Ap     3.933621  
      89App    3.935688   176Ap     3.945762    90App    4.020294  
     177Ap     4.038903    91App    4.042835   178Ap     4.057200  
     179Ap     4.100991    92App    4.125076   180Ap     4.138682  
      93App    4.180378   181Ap     4.205357    94App    4.206417  
      95App    4.218038   182Ap     4.233331    96App    4.239186  
     183Ap     4.240807   184Ap     4.266946    97App    4.289267  
     185Ap     4.306305   186Ap     4.336120    98App    4.348592  
     187Ap     4.361905    99App    4.389057   188Ap     4.429722  
     189Ap     4.438146   100App    4.455480   190Ap     4.475202  
     191Ap     4.510679   192Ap     4.538242   193Ap     4.568319  
     194Ap     4.589823   195Ap     4.606667   196Ap     4.634759  
     101App    4.671249   197Ap     4.721697   198Ap     4.831000  
     199Ap     4.880298   200Ap     4.919575   201Ap     4.945612  
     102App    4.979073   103App    4.981475   202Ap     4.995123  
     203Ap     5.001666   104App    5.016578   204Ap     5.030880  
     105App    5.044678   106App    5.084675   205Ap     5.137188  
     107App    5.144277   108App    5.202309   206Ap     5.253616  
     109App    5.271512   207Ap     5.275354   208Ap     5.339279  
     209Ap     5.387228   110App    5.395932   111App    5.401571  
     210Ap     5.459678   211Ap     5.501502   112App    5.515974  
     212Ap     5.557452   213Ap     5.568325   113App    5.571314  
     114App    5.612176   214Ap     5.634696   215Ap     5.678327  
     115App    5.745601   216Ap     5.781812   116App    5.796192  
     217Ap     5.822041   117App    5.851486   118App    5.866942  
     218Ap     5.887291   219Ap     5.945126   220Ap     5.989897  
     119App    6.013033   221Ap     6.040446   120App    6.085883  
     222Ap     6.109246   223Ap     6.151701   224Ap     6.180930  
     225Ap     6.326429   226Ap     6.442939   227Ap     6.602052  
     228Ap     6.742430   229Ap     6.834431   230Ap     6.985378  
     231Ap     7.054712   232Ap     7.137173   233Ap     7.179537  
     234Ap     7.320535   121App   10.011880   235Ap    10.037581  
     122App   10.065962   236Ap    10.066846   123App   10.068092  
     237Ap    10.079185   124App   10.083901   238Ap    10.098724  
     239Ap    10.112846   240Ap    10.298627   125App   12.545370  
     241Ap    12.558418   126App   12.570190   242Ap    12.624266  
     243Ap    12.652103   244Ap    17.115541   245Ap    24.419818  
     246Ap    24.738242   247Ap    34.031898   248Ap    34.085493  
     249Ap    34.541131   127App   84.002099   250Ap    84.025893  
     251Ap    84.210699   252Ap    88.343721   253Ap   289.071247  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391672657107

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987913366451266
    Two-Electron Energy =                 266.3918427257466988
    Total Energy =                       -243.6639167265710739



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:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:39:54 2019
Module time:
	user time   =      61.05 seconds =       1.02 minutes
	system time =       0.81 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    1527.97 seconds =      25.47 minutes
	system time =      25.17 seconds =       0.42 minutes
	total time  =        564 seconds =       9.40 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:39:54 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639167265710739 [Eh]
	 Singles Energy            =      -0.0000000000001105 [Eh]
	 Same-Spin Energy          =      -0.2393070242332866 [Eh]
	 Opposite-Spin Energy      =      -0.8068347452577984 [Eh]
	 Correlation Energy        =      -1.0461417694911954 [Eh]
	 Total Energy              =    -244.7100584960622598 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797690080777622 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682016943093581 [Eh]
	 SCS Correlation Energy    =      -1.0479707023872307 [Eh]
	 SCS Total Energy          =    -244.7118874289583061 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:39:58 2019
Module time:
	user time   =      13.12 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1541.09 seconds =      25.68 minutes
	system time =      25.66 seconds =       0.43 minutes
	total time  =        568 seconds =       9.47 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71005849606226)

   ==> 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 g5
*** at Tue Mar 12 15:39:58 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =  309.944041975136258

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7716570955E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41763413168508   -2.88418e+02   2.63029e-01 
   @DF-RHF iter   1:  -428.92267293275353   -1.40505e+02   2.47404e-01 
   @DF-RHF iter   2:  -416.22512410268342    1.26975e+01   2.09126e-01 DIIS
   @DF-RHF iter   3:  -495.19072811349571   -7.89656e+01   1.33776e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.35073095862850    3.08400e+01   1.01782e-01 DIIS
   @DF-RHF iter   5:  -516.12454189626044   -5.17738e+01   8.14651e-02 DIIS
   @DF-RHF iter   6:  -529.89052681124372   -1.37660e+01   5.23074e-02 DIIS
   @DF-RHF iter   7:  -539.79415021818943   -9.90362e+00   1.66765e-02 DIIS
   @DF-RHF iter   8:  -540.22364288445124   -4.29493e-01   3.70929e-03 DIIS
   @DF-RHF iter   9:  -540.24435826828096   -2.07154e-02   8.91094e-04 DIIS
   @DF-RHF iter  10:  -540.24632781979858   -1.96955e-03   3.62479e-04 DIIS
   @DF-RHF iter  11:  -540.24662526975203   -2.97450e-04   1.67461e-04 DIIS
   @DF-RHF iter  12:  -540.24668168209246   -5.64123e-05   1.08981e-04 DIIS
   @DF-RHF iter  13:  -540.24669967853708   -1.79964e-05   6.59284e-05 DIIS
   @DF-RHF iter  14:  -540.24670702470917   -7.34617e-06   2.44498e-05 DIIS
   @DF-RHF iter  15:  -540.24670857245974   -1.54775e-06   5.83307e-06 DIIS
   @DF-RHF iter  16:  -540.24670870553769   -1.33078e-07   1.62428e-06 DIIS
   @DF-RHF iter  17:  -540.24670871656474   -1.10271e-08   5.83604e-07 DIIS
   @DF-RHF iter  18:  -540.24670871731655   -7.51811e-10   1.91039e-07 DIIS
   @DF-RHF iter  19:  -540.24670871746957   -1.53022e-10   5.54426e-08 DIIS
   @DF-RHF iter  20:  -540.24670871747844   -8.86757e-12   1.64174e-08 DIIS
   @DF-RHF iter  21:  -540.24670871747969   -1.25056e-12   3.89681e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.677254     2Ap   -15.660402     3Ap   -15.637367  
       4Ap   -11.468602     5Ap   -11.341175     6Ap    -7.578460  
       7Ap    -5.427979     8Ap    -5.426512     1App   -5.426028  
       9Ap    -2.121719    10Ap    -2.121298     2App   -2.120790  
       3App   -2.119329    11Ap    -2.119297    12Ap    -1.395069  
      13Ap    -1.263496    14Ap    -1.238497    15Ap    -1.018426  
      16Ap    -0.912286    17Ap    -0.849445    18Ap    -0.807127  
      19Ap    -0.743187    20Ap    -0.735613    21Ap    -0.708457  
       4App   -0.706197    22Ap    -0.678120     5App   -0.630216  
      23Ap    -0.619176     6App   -0.497181     7App   -0.460325  
      24Ap    -0.252902    25Ap    -0.243753     8App   -0.241960  

    Virtual:                                                              

      26Ap     0.101178    27Ap     0.134137     9App    0.134356  
      28Ap     0.166807    29Ap     0.183823    30Ap     0.205409  
      10App    0.213695    31Ap     0.228756    32Ap     0.284881  
      33Ap     0.315664    34Ap     0.354195    35Ap     0.445904  
      36Ap     0.450061    37Ap     0.491867    38Ap     0.574334  
      11App    0.579328    39Ap     0.618583    40Ap     0.636327  
      12App    0.655549    41Ap     0.668662    42Ap     0.687497  
      13App    0.689110    43Ap     0.695168    44Ap     0.709527  
      45Ap     0.731497    14App    0.746262    46Ap     0.749958  
      15App    0.752421    47Ap     0.754152    48Ap     0.800728  
      49Ap     0.817118    16App    0.825738    50Ap     0.850979  
      51Ap     0.870419    52Ap     0.885265    53Ap     0.900911  
      17App    0.938970    54Ap     0.972875    18App    0.982061  
      55Ap     1.010033    56Ap     1.054772    19App    1.056238  
      57Ap     1.080576    58Ap     1.188249    59Ap     1.234772  
      60Ap     1.299173    61Ap     1.328076    20App    1.334741  
      21App    1.406046    62Ap     1.434952    22App    1.450844  
      23App    1.512503    24App    1.533184    63Ap     1.537201  
      64Ap     1.562889    65Ap     1.633028    25App    1.720041  
      26App    1.787526    66Ap     1.865026    67Ap     1.945518  
      27App    1.965374    68Ap     1.997585    28App    2.010609  
      69Ap     2.045865    70Ap     2.079624    29App    2.079885  
      71Ap     2.099566    72Ap     2.132841    73Ap     2.163258  
      30App    2.182253    74Ap     2.234632    75Ap     2.242869  
      76Ap     2.288849    77Ap     2.401494    78Ap     2.453418  
      31App    2.536108    79Ap     2.544526    80Ap     2.573607  
      81Ap     2.629231    82Ap     2.692894    32App    2.729092  
      83Ap     2.768789    33App    2.782425    34App    2.819407  
      35App    2.903136    84Ap     2.913792    36App    3.052895  
      37App    3.106510    85Ap     3.183496    38App    3.227568  
      86Ap     3.254767    87Ap     3.292299    88Ap     3.328135  
      89Ap     3.394461    90Ap     3.479512    91Ap     3.545894  
      92Ap     3.550052    93Ap     3.946530    94Ap     4.007503  
      39App   19.288510    95Ap    19.321897    96Ap    19.438232  
      97Ap    56.594093  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24670871747969

   => Energetics <=

    Nuclear Repulsion Energy =            309.9440419751362583
    One-Electron Energy =               -1463.8862137486403299
    Two-Electron Energy =                 613.6954630560243231
    Total Energy =                       -540.2467087174796916


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.234291270241     1.914841796035     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14452  B =      0.00601  C =      0.00578 [cm^-1]
  Rotational constants: A =   4332.63398  B =    180.12616  C =    173.13229 [MHz]
  Nuclear repulsion =  309.944041975136258

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3954969854E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38569891763223   -5.40386e+02   1.34370e-02 
   @DF-RHF iter   1:  -540.53586497511230   -1.50166e-01   4.45287e-04 
   @DF-RHF iter   2:  -540.53745418998903   -1.58921e-03   8.81353e-05 DIIS
   @DF-RHF iter   3:  -540.53759336733026   -1.39177e-04   3.60836e-05 DIIS
   @DF-RHF iter   4:  -540.53761336378079   -1.99965e-05   1.02828e-05 DIIS
   @DF-RHF iter   5:  -540.53761685922007   -3.49544e-06   3.27521e-06 DIIS
   @DF-RHF iter   6:  -540.53761712195694   -2.62737e-07   1.19730e-06 DIIS
   @DF-RHF iter   7:  -540.53761717114094   -4.91840e-08   2.49537e-07 DIIS
   @DF-RHF iter   8:  -540.53761717311374   -1.97281e-09   1.07843e-07 DIIS
   @DF-RHF iter   9:  -540.53761717340410   -2.90356e-10   2.73412e-08 DIIS
   @DF-RHF iter  10:  -540.53761717342991   -2.58069e-11   1.18216e-08 DIIS
   @DF-RHF iter  11:  -540.53761717343332   -3.41061e-12   2.91001e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.672415     2Ap   -15.658668     3Ap   -15.634601  
       4Ap   -11.463795     5Ap   -11.333024     6Ap    -7.596511  
       7Ap    -5.445118     8Ap    -5.444614     1App   -5.444393  
       9Ap    -2.139191    10Ap    -2.139013     2App   -2.138740  
       3App   -2.138155    11Ap    -2.138139    12Ap    -1.405345  
      13Ap    -1.274676    14Ap    -1.250513    15Ap    -1.025409  
      16Ap    -0.916441    17Ap    -0.847497    18Ap    -0.804969  
      19Ap    -0.747564    20Ap    -0.740110    21Ap    -0.711381  
       4App   -0.704714    22Ap    -0.674378     5App   -0.628134  
      23Ap    -0.617639     6App   -0.495566     7App   -0.459703  
      24Ap    -0.267612    25Ap    -0.258312     8App   -0.256490  

    Virtual:                                                              

      26Ap     0.020325    27Ap     0.045203    28Ap     0.068189  
      29Ap     0.085047     9App    0.086902    30Ap     0.089851  
      31Ap     0.102049    10App    0.107560    11App    0.113993  
      32Ap     0.119444    33Ap     0.122959    34Ap     0.150654  
      12App    0.158075    35Ap     0.161561    36Ap     0.170364  
      13App    0.174894    14App    0.203804    37Ap     0.204022  
      38Ap     0.208596    15App    0.212776    39Ap     0.216422  
      40Ap     0.232721    16App    0.238009    41Ap     0.247155  
      42Ap     0.251456    17App    0.254085    43Ap     0.261420  
      44Ap     0.272565    45Ap     0.282260    18App    0.285243  
      46Ap     0.285649    47Ap     0.301008    48Ap     0.309082  
      19App    0.313007    20App    0.319640    49Ap     0.320765  
      50Ap     0.327795    51Ap     0.334107    21App    0.342667  
      52Ap     0.347806    53Ap     0.359719    22App    0.363533  
      54Ap     0.376426    55Ap     0.378897    56Ap     0.392365  
      23App    0.405216    57Ap     0.410279    58Ap     0.417929  
      24App    0.420518    25App    0.431732    59Ap     0.433887  
      60Ap     0.437128    26App    0.456200    61Ap     0.458795  
      62Ap     0.461122    27App    0.461688    63Ap     0.483231  
      64Ap     0.489430    28App    0.495479    65Ap     0.501598  
      66Ap     0.518789    67Ap     0.527149    68Ap     0.534038  
      29App    0.536338    69Ap     0.538584    70Ap     0.549254  
      30App    0.557863    71Ap     0.559614    72Ap     0.573386  
      73Ap     0.576423    31App    0.583762    32App    0.596167  
      74Ap     0.597761    75Ap     0.608261    76Ap     0.635945  
      33App    0.640021    77Ap     0.646899    34App    0.648780  
      78Ap     0.672361    35App    0.676364    79Ap     0.683259  
      80Ap     0.690274    81Ap     0.697798    36App    0.711086  
      82Ap     0.726515    37App    0.736012    83Ap     0.748243  
      38App    0.795464    84Ap     0.798559    85Ap     0.807985  
      86Ap     0.834242    39App    0.846341    87Ap     0.853265  
      88Ap     0.872456    89Ap     0.873753    90Ap     0.883448  
      40App    0.898132    91Ap     0.912522    41App    0.916328  
      92Ap     0.941245    93Ap     0.962621    94Ap     0.987666  
      95Ap     1.018856    42App    1.041585    96Ap     1.044365  
      97Ap     1.068113    98Ap     1.075723    43App    1.079497  
      99Ap     1.094336   100Ap     1.109411    44App    1.115717  
     101Ap     1.143733   102Ap     1.154802   103Ap     1.163080  
      45App    1.171543    46App    1.183677   104Ap     1.194607  
      47App    1.207164   105Ap     1.209485   106Ap     1.211225  
      48App    1.233215   107Ap     1.252280    49App    1.256600  
      50App    1.259469   108Ap     1.259790   109Ap     1.278737  
      51App    1.292435   110Ap     1.292897   111Ap     1.307853  
      52App    1.324161   112Ap     1.329608    53App    1.338007  
     113Ap     1.347262    54App    1.371748    55App    1.407790  
     114Ap     1.411875   115Ap     1.420987   116Ap     1.447012  
     117Ap     1.489861    56App    1.493931   118Ap     1.496134  
     119Ap     1.504688   120Ap     1.539110   121Ap     1.564894  
      57App    1.576032   122Ap     1.596526   123Ap     1.616534  
      58App    1.631706   124Ap     1.633424   125Ap     1.653792  
      59App    1.691484   126Ap     1.701331   127Ap     1.719603  
     128Ap     1.735609   129Ap     1.744644    60App    1.751126  
     130Ap     1.799705    61App    1.818439    62App    1.838678  
     131Ap     1.839950    63App    1.901733   132Ap     1.901856  
     133Ap     1.917703    64App    1.930968   134Ap     1.974550  
      65App    1.981061   135Ap     2.005989    66App    2.018970  
     136Ap     2.046500   137Ap     2.074941   138Ap     2.097388  
     139Ap     2.112689    67App    2.113508   140Ap     2.121693  
     141Ap     2.172188   142Ap     2.206111   143Ap     2.258966  
      68App    2.291741   144Ap     2.388354   145Ap     2.460308  
     146Ap     2.520292   147Ap     2.542487   148Ap     2.597099  
     149Ap     2.663450    69App    2.691271    70App    2.740886  
     150Ap     2.763569    71App    2.815196   151Ap     2.890931  
     152Ap     2.924700   153Ap     2.963677    72App    2.993662  
     154Ap     3.034910   155Ap     3.053867   156Ap     3.095696  
      73App    3.098603   157Ap     3.101913    74App    3.129153  
     158Ap     3.163332   159Ap     3.178115    75App    3.199251  
     160Ap     3.204639    76App    3.249785    77App    3.269841  
     161Ap     3.288681    78App    3.316502   162Ap     3.327687  
     163Ap     3.380163   164Ap     3.403814    79App    3.408013  
     165Ap     3.415171    80App    3.416945    81App    3.429424  
     166Ap     3.437782    82App    3.456862   167Ap     3.460942  
     168Ap     3.491817    83App    3.494695   169Ap     3.546753  
     170Ap     3.550892   171Ap     3.590705    84App    3.591527  
      85App    3.618266   172Ap     3.620218    86App    3.621783  
      87App    3.631074   173Ap     3.642501    88App    3.662855  
     174Ap     3.665005   175Ap     3.674921   176Ap     3.700695  
     177Ap     3.711411    89App    3.733757    90App    3.747678  
     178Ap     3.755270    91App    3.772063   179Ap     3.778014  
     180Ap     3.814657   181Ap     3.850067    92App    3.865106  
     182Ap     3.904438   183Ap     3.943630    93App    3.947907  
     184Ap     3.991419    94App    4.026062   185Ap     4.050875  
     186Ap     4.069956    95App    4.085096    96App    4.138660  
     187Ap     4.173392    97App    4.174316   188Ap     4.184805  
     189Ap     4.229609    98App    4.255496   190Ap     4.263988  
      99App    4.297424   100App    4.325478   191Ap     4.334443  
     192Ap     4.347539   101App    4.349286   102App    4.379764  
     193Ap     4.379791   103App    4.418119   194Ap     4.418629  
     195Ap     4.470851   104App    4.478154   196Ap     4.480754  
     105App    4.509768   197Ap     4.552393   198Ap     4.556785  
     106App    4.565762   199Ap     4.603712   200Ap     4.631305  
     201Ap     4.669032   202Ap     4.697027   203Ap     4.716393  
     204Ap     4.732554   205Ap     4.758245   107App    4.782009  
     206Ap     4.855573   207Ap     4.942675   208Ap     5.010366  
     209Ap     5.037637   210Ap     5.056674   211Ap     5.086012  
     108App    5.098113   109App    5.123020   212Ap     5.127071  
     110App    5.137918   213Ap     5.153697   214Ap     5.165573  
     111App    5.171322   112App    5.227963   113App    5.268402  
     215Ap     5.282988   114App    5.320311   216Ap     5.379445  
     115App    5.387450   217Ap     5.390220   218Ap     5.478125  
     219Ap     5.502901   116App    5.521762   117App    5.528994  
     220Ap     5.581004   221Ap     5.625835   118App    5.644210  
     119App    5.678264   222Ap     5.684184   223Ap     5.693237  
     120App    5.734950   224Ap     5.749008   225Ap     5.805357  
     121App    5.875229   226Ap     5.902997   122App    5.928994  
     227Ap     5.951106   123App    5.962662   124App    5.994771  
     228Ap     6.001874   229Ap     6.082822   230Ap     6.126192  
     125App    6.153191   231Ap     6.173908   126App    6.216361  
     232Ap     6.231614   233Ap     6.278414   234Ap     6.310774  
     235Ap     6.462546   236Ap     6.574844   237Ap     6.736484  
     238Ap     6.869395   239Ap     6.969469   240Ap     7.129634  
     241Ap     7.186444   242Ap     7.260811   243Ap     7.326647  
     244Ap     7.454847   245Ap    24.550888   246Ap    24.846180  
     247Ap    34.155725   248Ap    34.226280   249Ap    34.674777  
     127App   35.369691   250Ap    35.389961   251Ap    35.551931  
     252Ap    43.834313   253Ap   118.876303  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53761717343332

   => Energetics <=

    Nuclear Repulsion Energy =            309.9440419751362583
    One-Electron Energy =               -1464.0176571603246884
    Two-Electron Energy =                 613.5359980117550549
    Total Energy =                       -540.5376171734333184



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:   200.0413      Y:    90.4632      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -206.5456      Y:   -92.9204      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.5044      Y:    -2.4573      Z:     0.0000     Total:     6.9531

  Dipole Moment: [D]
     X:   -16.5325      Y:    -6.2457      Z:     0.0000     Total:    17.6729


*** tstop() called on g5 at Tue Mar 12 15:40:22 2019
Module time:
	user time   =      65.25 seconds =       1.09 minutes
	system time =       0.91 seconds =       0.02 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    1606.36 seconds =      26.77 minutes
	system time =      26.57 seconds =       0.44 minutes
	total time  =        592 seconds =       9.87 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:40:22 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5376171734333184 [Eh]
	 Singles Energy            =      -0.0000000000000546 [Eh]
	 Same-Spin Energy          =      -0.4559409609939269 [Eh]
	 Opposite-Spin Energy      =      -1.1935252091691289 [Eh]
	 Correlation Energy        =      -1.6494661701631104 [Eh]
	 Total Energy              =    -542.1870833435964414 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1519803203313090 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4322302510029545 [Eh]
	 SCS Correlation Energy    =      -1.5842105713343182 [Eh]
	 SCS Total Energy          =    -542.1218277447676428 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:40:27 2019
Module time:
	user time   =      16.18 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1622.55 seconds =      27.04 minutes
	system time =      27.14 seconds =       0.45 minutes
	total time  =        597 seconds =       9.95 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18708334359644)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048244827711        0.000000000000        0.000000000000
        2     -542.187083343596      -87.122487684112      -87.122487684112

   => 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   -87.122488
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 g5
*** at Tue Mar 12 15:40:27 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7728489342E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97044422461255   -3.09704e+01   2.53806e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -166.31882717640946   -1.35348e+02   2.72291e-01 
   @DF-RHF iter   2:  -290.09391704123630   -1.23775e+02   1.54596e-01 DIIS
   @DF-RHF iter   3:  -295.22289413752037   -5.12898e+00   3.22076e-02 DIIS
   @DF-RHF iter   4:  -296.67887236424991   -1.45598e+00   7.86068e-03 DIIS
   @DF-RHF iter   5:  -296.72392996171470   -4.50576e-02   1.44510e-03 DIIS
   @DF-RHF iter   6:  -296.72649113598362   -2.56117e-03   1.62832e-04 DIIS
   @DF-RHF iter   7:  -296.72655945610342   -6.83201e-05   2.58164e-05 DIIS
   @DF-RHF iter   8:  -296.72656339979608   -3.94369e-06   5.91738e-06 DIIS
   @DF-RHF iter   9:  -296.72656354008075   -1.40285e-07   8.28562e-07 DIIS
   @DF-RHF iter  10:  -296.72656354348237   -3.40162e-09   2.70795e-07 DIIS
   @DF-RHF iter  11:  -296.72656354372265   -2.40277e-10   2.52074e-08 DIIS
   @DF-RHF iter  12:  -296.72656354372594   -3.29692e-12   3.62093e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437240     2Ap    -5.285757     3Ap    -5.285577  
       1App   -5.285504     4Ap    -1.979294     5Ap    -1.979253  
       2App   -1.979188     3App   -1.978991     6Ap    -1.978984  
       7Ap    -0.583972     4App   -0.105529     8Ap    -0.105368  
       9Ap    -0.104536  

    Virtual:                                                              

      10Ap     0.179345    11Ap     0.230602    12Ap     0.278213  
       5App    0.319685    13Ap     0.321813    14Ap     0.337654  
      15Ap     0.408199    16Ap     0.427126    17Ap     0.454500  
       6App    0.497140    18Ap     0.504640    19Ap     0.577017  
      20Ap     0.601784     7App    0.613474    21Ap     0.633221  
      22Ap     0.692891    23Ap     0.702629     8App    0.717068  
      24Ap     0.762730     9App    0.799652    25Ap     0.804442  
      10App    0.826125    26Ap     0.831621    27Ap     0.859072  
      28Ap     0.867464    29Ap     0.881978    11App    0.889575  
      12App    0.890035    30Ap     0.890639    31Ap     0.916378  
      13App    0.961247    32Ap     1.015753    33Ap     1.022916  
      34Ap     1.105658    35Ap     1.145420    36Ap     1.204393  
      37Ap     1.264159    38Ap     1.334201    39Ap     1.378059  
      14App    1.609241    40Ap     1.677961    41Ap     1.748629  
      42Ap     1.809259    43Ap     1.851160    44Ap     1.873803  
      45Ap     1.905506    46Ap     1.954808    15App    2.033296  
      47Ap     2.046128    16App    2.121876    48Ap     2.166500  
      17App    2.190664    49Ap     2.197264    18App    2.237653  
      50Ap     2.266207    19App    2.269859    20App    2.334278  
      51Ap     2.341808    21App    2.382133    52Ap     2.385867  
      53Ap     2.418817    54Ap     2.464407    55Ap     2.481058  
      22App    2.494098    56Ap     2.533747    23App    2.557683  
      57Ap     2.682181    58Ap     2.731746    59Ap     2.764220  
      24App    2.789649    60Ap     2.805578    25App    2.944197  
      61Ap     2.956700    26App    2.963292    62Ap     3.040865  
      63Ap     3.071362    64Ap     3.169580    27App    3.213764  
      65Ap     3.251745    66Ap     3.269482    67Ap     3.313075  
      68Ap     3.359941    69Ap     3.449481    70Ap     3.525776  
      28App    3.538126    71Ap     3.599426    72Ap     3.684800  
      73Ap     3.979099    29App    4.008535    30App    4.046725  
      31App    4.102809    32App    4.142380    33App    4.163231  
      34App    4.227137    35App    4.321570    74Ap     4.349978  
      75Ap     4.406873    76Ap     4.450249    36App    4.450958  
      37App    4.477423    77Ap     4.542047    78Ap     4.703545  
      79Ap     4.863241    80Ap     4.971085    81Ap     5.077547  
      82Ap     5.131276    38App    5.258593    83Ap     5.290468  
      84Ap     5.504093    85Ap     5.929891    86Ap     6.265347  
      87Ap     6.315519    88Ap     6.398162    89Ap     6.440003  
      39App   19.427948    90Ap    19.457852    91Ap    19.537324  
      92Ap    19.580286    93Ap    19.757213    94Ap    26.780329  
      95Ap    26.908630    96Ap    27.024516    97Ap    56.727140  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72656354372594

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2747406601000648
    Two-Electron Energy =                 228.5481771163741200
    Total Energy =                       -296.7265635437259448


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4058521895E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73103832833277   -2.96731e+02   1.18422e-03 
   @DF-RHF iter   1:  -296.74240409769197   -1.13658e-02   1.58755e-04 
   @DF-RHF iter   2:  -296.74343558511941   -1.03149e-03   4.97760e-05 DIIS
   @DF-RHF iter   3:  -296.74357541416197   -1.39829e-04   1.33691e-05 DIIS
   @DF-RHF iter   4:  -296.74357966167247   -4.24751e-06   4.42403e-06 DIIS
   @DF-RHF iter   5:  -296.74358029631838   -6.34646e-07   9.62391e-07 DIIS
   @DF-RHF iter   6:  -296.74358033582837   -3.95100e-08   4.71042e-07 DIIS
   @DF-RHF iter   7:  -296.74358034409943   -8.27106e-09   5.92874e-08 DIIS
   @DF-RHF iter   8:  -296.74358034433999   -2.40561e-10   1.00306e-08 DIIS
   @DF-RHF iter   9:  -296.74358034434266   -2.67164e-12   2.49562e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464603     2Ap    -5.312788     1App   -5.312787  
       3Ap    -5.312786     4Ap    -2.006688     5Ap    -2.006687  
       2App   -2.006686     6Ap    -2.006681     3App   -2.006680  
       7Ap    -0.607678     4App   -0.126079     8Ap    -0.126058  
       9Ap    -0.126033  

    Virtual:                                                              

      10Ap     0.123155    11Ap     0.152005    12Ap     0.180234  
       5App    0.182895    13Ap     0.186749    14Ap     0.191054  
       6App    0.211530    15Ap     0.211847    16Ap     0.233011  
      17Ap     0.246345    18Ap     0.263198     7App    0.271591  
      19Ap     0.282567     8App    0.293696    20Ap     0.299483  
      21Ap     0.314319    22Ap     0.320522     9App    0.331351  
      23Ap     0.331625    10App    0.340122    24Ap     0.346518  
      11App    0.356663    25Ap     0.362658    26Ap     0.374341  
      12App    0.377436    27Ap     0.384867    28Ap     0.391857  
      29Ap     0.400318    30Ap     0.408478    13App    0.428029  
      31Ap     0.430871    14App    0.432093    32Ap     0.433469  
      15App    0.440972    33Ap     0.459179    34Ap     0.468680  
      35Ap     0.478747    16App    0.488805    17App    0.490933  
      36Ap     0.493058    37Ap     0.495637    38Ap     0.507119  
      39Ap     0.538289    18App    0.538861    19App    0.547790  
      40Ap     0.549449    41Ap     0.560741    20App    0.566017  
      42Ap     0.572144    43Ap     0.583905    44Ap     0.596013  
      21App    0.599859    45Ap     0.604650    22App    0.611676  
      46Ap     0.618626    47Ap     0.626279    48Ap     0.653610  
      23App    0.658607    49Ap     0.665453    50Ap     0.669164  
      51Ap     0.683004    52Ap     0.688311    24App    0.688461  
      53Ap     0.700749    25App    0.718089    26App    0.721915  
      54Ap     0.729917    27App    0.732356    55Ap     0.735320  
      56Ap     0.758041    28App    0.765005    57Ap     0.767076  
      29App    0.773960    58Ap     0.784550    59Ap     0.804892  
      30App    0.817914    60Ap     0.820210    31App    0.825330  
      61Ap     0.829028    62Ap     0.840043    63Ap     0.858159  
      64Ap     0.860701    65Ap     0.872486    32App    0.895461  
      66Ap     0.897580    67Ap     0.908727    68Ap     0.919395  
      33App    0.928271    69Ap     0.983040    70Ap     0.994736  
      34App    0.998731    35App    1.015413    71Ap     1.029785  
      72Ap     1.042174    73Ap     1.060382    74Ap     1.080081  
      75Ap     1.131110    76Ap     1.132782    36App    1.139753  
      77Ap     1.158474    78Ap     1.213220    79Ap     1.257816  
      80Ap     1.285610    81Ap     1.338169    37App    1.339455  
      82Ap     1.371366    83Ap     1.379670    38App    1.386374  
      84Ap     1.389786    39App    1.390475    40App    1.399069  
      85Ap     1.415480    41App    1.416306    86Ap     1.425460  
      42App    1.438781    87Ap     1.450435    88Ap     1.455220  
      89Ap     1.463512    43App    1.474721    90Ap     1.491651  
      44App    1.503928    91Ap     1.511133    45App    1.518315  
      92Ap     1.532804    46App    1.548628    93Ap     1.559023  
      94Ap     1.577859    95Ap     1.599094    96Ap     1.603202  
      47App    1.617389    97Ap     1.623711    48App    1.633329  
      98Ap     1.651013    49App    1.666652    99Ap     1.666795  
     100Ap     1.678253   101Ap     1.697369    50App    1.703930  
      51App    1.713040   102Ap     1.717980   103Ap     1.728918  
      52App    1.735008   104Ap     1.744519   105Ap     1.767668  
      53App    1.770122   106Ap     1.798528   107Ap     1.811863  
      54App    1.820677   108Ap     1.836027   109Ap     1.861292  
     110Ap     1.870678   111Ap     1.902063    55App    1.913241  
     112Ap     1.918770   113Ap     1.930130   114Ap     1.946029  
      56App    1.970523   115Ap     1.987950    57App    2.031010  
      58App    2.039356   116Ap     2.040152   117Ap     2.053906  
      59App    2.065167   118Ap     2.092244   119Ap     2.112894  
     120Ap     2.160465   121Ap     2.165529    60App    2.175206  
     122Ap     2.236301   123Ap     2.247947    61App    2.250915  
      62App    2.297819   124Ap     2.306809   125Ap     2.400362  
     126Ap     2.478178    63App    2.479916    64App    2.509902  
     127Ap     2.517472   128Ap     2.560221   129Ap     2.581909  
     130Ap     2.611619   131Ap     2.627518    65App    2.705119  
     132Ap     2.716815    66App    2.783045   133Ap     2.827164  
     134Ap     2.898619   135Ap     2.988294   136Ap     3.010645  
     137Ap     3.159278   138Ap     3.213855   139Ap     3.219997  
     140Ap     3.342105   141Ap     3.375243   142Ap     3.578209  
     143Ap     3.616036    67App    3.721358    68App    3.749421  
     144Ap     3.749958    69App    3.752681   145Ap     3.759258  
      70App    3.772832   146Ap     3.779333   147Ap     3.798610  
      71App    3.801311    72App    3.847291   148Ap     3.870133  
      73App    3.928548   149Ap     3.934555    74App    3.952801  
      75App    3.959412   150Ap     4.007621    76App    4.008416  
     151Ap     4.032998    77App    4.039655    78App    4.116967  
      79App    4.119344   152Ap     4.145221   153Ap     4.153536  
     154Ap     4.176355   155Ap     4.236577   156Ap     4.266790  
      80App    4.274758   157Ap     4.305782   158Ap     4.324835  
      81App    4.343739   159Ap     4.344856    82App    4.424675  
     160Ap     4.425834    83App    4.462791   161Ap     4.480544  
      84App    4.493754   162Ap     4.502852   163Ap     4.547824  
      85App    4.579678   164Ap     4.604067   165Ap     4.655109  
      86App    4.685786   166Ap     4.693650    87App    4.697372  
     167Ap     4.702147    88App    4.725941    89App    4.749091  
     168Ap     4.756994   169Ap     4.786383    90App    4.795584  
     170Ap     4.802270    91App    4.805330   171Ap     4.828747  
     172Ap     4.836624   173Ap     4.877337    92App    4.883280  
      93App    4.889537   174Ap     4.920641    94App    4.934087  
      95App    4.941259   175Ap     4.949708    96App    4.961845  
     176Ap     4.964572    97App    4.974041   177Ap     4.982194  
      98App    4.989524   178Ap     5.007614    99App    5.025215  
     179Ap     5.032097   180Ap     5.062336   181Ap     5.089326  
     100App    5.111228   182Ap     5.128468   101App    5.154236  
     183Ap     5.163170   184Ap     5.188106   185Ap     5.204022  
     102App    5.224077   186Ap     5.267459   187Ap     5.273272  
     188Ap     5.299730   103App    5.329969   189Ap     5.352214  
     190Ap     5.379636   191Ap     5.428099   192Ap     5.484981  
     193Ap     5.518895   104App    5.532097   194Ap     5.558299  
     195Ap     5.585744   196Ap     5.641517   197Ap     5.675281  
     198Ap     5.732532   199Ap     5.837269   200Ap     5.891347  
     201Ap     5.913825   202Ap     5.976657   203Ap     6.009998  
     105App    6.017992   106App    6.134635   204Ap     6.153288  
     205Ap     6.250765   206Ap     6.270194   107App    6.281916  
     108App    6.368936   207Ap     6.407533   109App    6.427287  
     110App    6.517049   111App    6.523957   208Ap     6.528072  
     112App    6.576041   209Ap     6.617788   113App    6.662371  
     210Ap     6.671324   114App    6.819439   211Ap     6.827738  
     212Ap     6.843773   115App    6.850947   213Ap     6.990683  
     214Ap     7.032236   116App    7.111099   215Ap     7.168902  
     216Ap     7.193932   117App    7.262938   118App    7.357787  
     217Ap     7.370869   119App    7.393839   120App    7.436501  
     121App    7.478906   122App    7.484398   218Ap     7.512821  
     123App    7.578492   124App    7.627826   219Ap     7.657759  
     220Ap     7.728684   125App    7.802871   221Ap     7.896417  
     126App    7.937963   222Ap     7.984416   223Ap     8.007122  
     224Ap     8.114465   225Ap     8.156353   226Ap     8.244441  
     227Ap     8.392025   228Ap     8.440462   229Ap     8.757060  
     230Ap     8.776726   231Ap     8.897452   232Ap     8.918782  
     233Ap     9.013894   234Ap     9.483170   235Ap     9.535569  
     236Ap     9.574030   237Ap     9.646098   238Ap     9.882010  
     239Ap     9.898728   240Ap    11.524889   241Ap    11.726165  
     242Ap    14.997873   243Ap    15.061572   244Ap    15.415509  
     127App   35.500770   245Ap    35.518500   246Ap    35.658672  
     247Ap    43.935405   248Ap    67.433684   249Ap    67.606626  
     250Ap    94.757221   251Ap    94.842816   252Ap    95.309104  
     253Ap   119.000290  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358034434266

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6426912480123974
    Two-Electron Energy =                 227.8991109036697083
    Total Energy =                       -296.7435803443427176



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:   204.7575      Y:    90.7395      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -212.9490      Y:   -94.3699      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.1915      Y:    -3.6304      Z:     0.0000     Total:     8.9599

  Dipole Moment: [D]
     X:   -20.8206      Y:    -9.2276      Z:     0.0000     Total:    22.7738


*** tstop() called on g5 at Tue Mar 12 15:40:48 2019
Module time:
	user time   =      57.01 seconds =       0.95 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    1680.30 seconds =      28.00 minutes
	system time =      27.78 seconds =       0.46 minutes
	total time  =        618 seconds =      10.30 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:40:48 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435803443426607 [Eh]
	 Singles Energy            =      -0.0000000000000079 [Eh]
	 Same-Spin Energy          =      -0.2122547720777886 [Eh]
	 Opposite-Spin Energy      =      -0.3820193156188469 [Eh]
	 Correlation Energy        =      -0.5942740876966434 [Eh]
	 Total Energy              =    -297.3378544320393075 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707515906925962 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4584231787426162 [Eh]
	 SCS Correlation Energy    =      -0.5291747694352203 [Eh]
	 SCS Total Energy          =    -297.2727551137778619 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:40:52 2019
Module time:
	user time   =      11.80 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1692.10 seconds =      28.20 minutes
	system time =      28.15 seconds =       0.47 minutes
	total time  =        622 seconds =      10.37 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33785443203931)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:40:52 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7728489342E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09091258868321   -2.41091e+02   8.32586e-02 
   @DF-RHF iter   1:  -243.22971737774327   -2.13880e+00   1.04923e-02 
   @DF-RHF iter   2:  -243.36118801709560   -1.31471e-01   4.27465e-03 DIIS
   @DF-RHF iter   3:  -243.38509405016686   -2.39060e-02   1.01870e-03 DIIS
   @DF-RHF iter   4:  -243.38736245225519   -2.26840e-03   2.56577e-04 DIIS
   @DF-RHF iter   5:  -243.38751261985010   -1.50168e-04   9.22342e-05 DIIS
   @DF-RHF iter   6:  -243.38753760325085   -2.49834e-05   2.14164e-05 DIIS
   @DF-RHF iter   7:  -243.38753885478837   -1.25154e-06   5.96292e-06 DIIS
   @DF-RHF iter   8:  -243.38753894353496   -8.87466e-08   1.58687e-06 DIIS
   @DF-RHF iter   9:  -243.38753895019246   -6.65750e-09   4.40229e-07 DIIS
   @DF-RHF iter  10:  -243.38753895077610   -5.83640e-10   1.54834e-07 DIIS
   @DF-RHF iter  11:  -243.38753895084216   -6.60521e-11   4.29401e-08 DIIS
   @DF-RHF iter  12:  -243.38753895084903   -6.87805e-12   1.71472e-08 DIIS
   @DF-RHF iter  13:  -243.38753895085026   -1.22213e-12   5.75573e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793845     2Ap   -15.792138     3Ap   -15.792078  
       4Ap   -11.601094     5Ap   -11.447502     6Ap    -1.525456  
       7Ap    -1.389838     8Ap    -1.375723     9Ap    -1.136078  
      10Ap    -1.037869    11Ap    -0.979954    12Ap    -0.940652  
      13Ap    -0.865168    14Ap    -0.861598     1App   -0.827964  
      15Ap    -0.801283     2App   -0.746787    16Ap    -0.727894  
       3App   -0.623837     4App   -0.594409  

    Virtual:                                                              

      17Ap    -0.029104     5App    0.006672    18Ap     0.009981  
      19Ap     0.026843    20Ap     0.042196    21Ap     0.074848  
      22Ap     0.098871    23Ap     0.110106     6App    0.116492  
      24Ap     0.120875     7App    0.140674    25Ap     0.153233  
      26Ap     0.198337    27Ap     0.215304    28Ap     0.277255  
      29Ap     0.316390    30Ap     0.332790    31Ap     0.370739  
       8App    0.470428    32Ap     0.497222    33Ap     0.520989  
       9App    0.533909    34Ap     0.545665    35Ap     0.566575  
      36Ap     0.578103    37Ap     0.697116    38Ap     0.701258  
      10App    0.723503    39Ap     0.724571    40Ap     0.743282  
      41Ap     0.778030    42Ap     0.816701    11App    0.817392  
      12App    0.838989    43Ap     0.856644    44Ap     0.890833  
      45Ap     0.893637    46Ap     0.920561    13App    0.925908  
      47Ap     0.941078    14App    0.951389    48Ap     0.955073  
      15App    0.955959    49Ap     0.979240    50Ap     1.055846  
      16App    1.058607    51Ap     1.089530    52Ap     1.101496  
      53Ap     1.124655    54Ap     1.192295    17App    1.219714  
      55Ap     1.242993    18App    1.290071    19App    1.301084  
      56Ap     1.303096    20App    1.378238    21App    1.398377  
      57Ap     1.406920    58Ap     1.436395    59Ap     1.518179  
      22App    1.618352    23App    1.666597    60Ap     1.745489  
      61Ap     1.797470    24App    1.849597    62Ap     1.883182  
      25App    1.891362    63Ap     1.931513    26App    1.940013  
      64Ap     1.953036    65Ap     1.978271    66Ap     2.008304  
      67Ap     2.025779    27App    2.066028    68Ap     2.099565  
      69Ap     2.106740    70Ap     2.165163    71Ap     2.271789  
      72Ap     2.333753    73Ap     2.421926    28App    2.423635  
      74Ap     2.431897    75Ap     2.508787    76Ap     2.566314  
      29App    2.595436    77Ap     2.638917    30App    2.653094  
      31App    2.686646    32App    2.778291    78Ap     2.802883  
      33App    2.927719    34App    2.972922    79Ap     3.069186  
      35App    3.115654    80Ap     3.138900    81Ap     3.166227  
      82Ap     3.183390    83Ap     3.266266    84Ap     3.346827  
      85Ap     3.401346    86Ap     3.423304    87Ap     3.809523  
      88Ap     3.875492    36App    7.704750    89Ap     7.717566  
      90Ap     7.763152    91Ap     9.183792    37App   10.134632  
      92Ap    10.135465    38App   10.135510    93Ap    10.142522  
      94Ap    10.233744    39App   53.921447    95Ap    53.976027  
      96Ap    54.188619    97Ap   128.444335  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38753895085026

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388120716478170
    Two-Electron Energy =                 266.1082412364701781
    Total Energy =                       -243.3875389508502849


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4058521895E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52190268294038   -2.43522e+02   1.33769e-02 
   @DF-RHF iter   1:  -243.66291064103157   -1.41008e-01   4.22698e-04 
   @DF-RHF iter   2:  -243.66384323105564   -9.32590e-04   7.48184e-05 DIIS
   @DF-RHF iter   3:  -243.66390655328220   -6.33222e-05   2.75588e-05 DIIS
   @DF-RHF iter   4:  -243.66391597745547   -9.42417e-06   7.06282e-06 DIIS
   @DF-RHF iter   5:  -243.66391692874490   -9.51289e-07   1.82175e-06 DIIS
   @DF-RHF iter   6:  -243.66391697993464   -5.11897e-08   6.77513e-07 DIIS
   @DF-RHF iter   7:  -243.66391698858908   -8.65444e-09   1.35858e-07 DIIS
   @DF-RHF iter   8:  -243.66391698893261   -3.43533e-10   5.51813e-08 DIIS
   @DF-RHF iter   9:  -243.66391698899014   -5.75255e-11   1.33342e-08 DIIS
   @DF-RHF iter  10:  -243.66391698899579   -5.65592e-12   5.25012e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789435     3Ap   -15.787258  
       4Ap   -11.595730     5Ap   -11.440120     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938350  
      13Ap    -0.861703    14Ap    -0.858980     1App   -0.826240  
      15Ap    -0.797593     2App   -0.745550    16Ap    -0.727186  
       3App   -0.622282     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084382    18Ap    -0.060082    19Ap    -0.056465  
       5App   -0.047002    20Ap    -0.034181    21Ap    -0.029567  
      22Ap    -0.010576     6App   -0.009816    23Ap    -0.006569  
      24Ap     0.009224     7App    0.018908    25Ap     0.032691  
      26Ap     0.043857     8App    0.046930    27Ap     0.054841  
       9App    0.063156    28Ap     0.066787    10App    0.072645  
      29Ap     0.076227    30Ap     0.087132    11App    0.090077  
      31Ap     0.098279    12App    0.113769    32Ap     0.118812  
      33Ap     0.122358    13App    0.126447    34Ap     0.130715  
      35Ap     0.134598    14App    0.144543    36Ap     0.154720  
      37Ap     0.161570    38Ap     0.171943    39Ap     0.176733  
      15App    0.182877    40Ap     0.189167    16App    0.190728  
      17App    0.202001    41Ap     0.203272    42Ap     0.210330  
      43Ap     0.217599    44Ap     0.228601    18App    0.236285  
      45Ap     0.238087    46Ap     0.246363    19App    0.259598  
      47Ap     0.264250    48Ap     0.273756    49Ap     0.278641  
      50Ap     0.296312    20App    0.297118    51Ap     0.300617  
      21App    0.315446    52Ap     0.316143    22App    0.330570  
      53Ap     0.330754    23App    0.343850    54Ap     0.348268  
      55Ap     0.358797    56Ap     0.369945    57Ap     0.374088  
      24App    0.387200    58Ap     0.403256    59Ap     0.411763  
      60Ap     0.420564    25App    0.423148    61Ap     0.425259  
      62Ap     0.429524    63Ap     0.436804    26App    0.441792  
      64Ap     0.455772    65Ap     0.461244    27App    0.479446  
      66Ap     0.480924    67Ap     0.509763    68Ap     0.526215  
      69Ap     0.533749    28App    0.537937    29App    0.541456  
      30App    0.557328    70Ap     0.563037    71Ap     0.578496  
      31App    0.585143    72Ap     0.591438    32App    0.595291  
      33App    0.607794    73Ap     0.615834    74Ap     0.627825  
      34App    0.629240    75Ap     0.643872    76Ap     0.658276  
      77Ap     0.671354    35App    0.674282    78Ap     0.696645  
      79Ap     0.703453    36App    0.738771    80Ap     0.742514  
      81Ap     0.752298    82Ap     0.756736    83Ap     0.768609  
      84Ap     0.770272    37App    0.774065    85Ap     0.794834  
      38App    0.795238    86Ap     0.824802    87Ap     0.839988  
      88Ap     0.871953    89Ap     0.888313    90Ap     0.920083  
      39App    0.928412    91Ap     0.958064    92Ap     0.963047  
      40App    0.964911    93Ap     0.982610    41App    0.986494  
      94Ap     1.009982    95Ap     1.023424    96Ap     1.029176  
      97Ap     1.052358    42App    1.056382    43App    1.065628  
      98Ap     1.081054    44App    1.090154    45App    1.115122  
      99Ap     1.130083   100Ap     1.139730    46App    1.173771  
     101Ap     1.177250    47App    1.206388   102Ap     1.211683  
     103Ap     1.239112    48App    1.245185   104Ap     1.263898  
      49App    1.290870   105Ap     1.291954   106Ap     1.305850  
     107Ap     1.337158    50App    1.373204   108Ap     1.380391  
     109Ap     1.391984   110Ap     1.414915   111Ap     1.439885  
     112Ap     1.467344   113Ap     1.506273    51App    1.507248  
     114Ap     1.521196    52App    1.565714   115Ap     1.568848  
     116Ap     1.600312   117Ap     1.619028   118Ap     1.635381  
      53App    1.639774   119Ap     1.680663    54App    1.686776  
      55App    1.715800   120Ap     1.731911    56App    1.836772  
     121Ap     1.841514    57App    1.848972    58App    1.851298  
     122Ap     1.851586    59App    1.856963   123Ap     1.868390  
     124Ap     1.885622    60App    1.893192    61App    1.915612  
     125Ap     1.925181   126Ap     1.934752   127Ap     1.946713  
     128Ap     1.948552   129Ap     1.967911    62App    1.981163  
     130Ap     1.997316   131Ap     2.008080   132Ap     2.048146  
     133Ap     2.077052   134Ap     2.131339    63App    2.174088  
      64App    2.184906   135Ap     2.198129    65App    2.204861  
     136Ap     2.253824   137Ap     2.280734   138Ap     2.319145  
     139Ap     2.360778   140Ap     2.407622   141Ap     2.413571  
     142Ap     2.474769   143Ap     2.535939    66App    2.561448  
      67App    2.607340   144Ap     2.647436    68App    2.691373  
     145Ap     2.775971   146Ap     2.804468   147Ap     2.841410  
      69App    2.884446   148Ap     2.912350   149Ap     2.942295  
     150Ap     2.967870   151Ap     2.980313    70App    2.992111  
      71App    3.007112   152Ap     3.042383   153Ap     3.049638  
      72App    3.067549   154Ap     3.072398    73App    3.139606  
      74App    3.158239   155Ap     3.166833    75App    3.186700  
     156Ap     3.208475   157Ap     3.253938   158Ap     3.279981  
      76App    3.281683   159Ap     3.284801    77App    3.296707  
      78App    3.299864   160Ap     3.323000    79App    3.326508  
     161Ap     3.344352    80App    3.359376   162Ap     3.373531  
     163Ap     3.422067   164Ap     3.446101   165Ap     3.465564  
      81App    3.486892    82App    3.525925   166Ap     3.554466  
     167Ap     3.576096    83App    3.591190   168Ap     3.593483  
      84App    3.631261   169Ap     3.641779    85App    3.658727  
     170Ap     3.670104   171Ap     3.704840    86App    3.735761  
     172Ap     3.749815   173Ap     3.804271    87App    3.823284  
     174Ap     3.877943    88App    3.903024   175Ap     3.932846  
      89App    3.934655   176Ap     3.945440    90App    4.020165  
     177Ap     4.036387    91App    4.042790   178Ap     4.055457  
     179Ap     4.100675    92App    4.124860   180Ap     4.136827  
      93App    4.180251   181Ap     4.201892    94App    4.206385  
      95App    4.217626   182Ap     4.232738   183Ap     4.236834  
      96App    4.239127   184Ap     4.262904    97App    4.289064  
     185Ap     4.298112   186Ap     4.329118    98App    4.348303  
     187Ap     4.360042    99App    4.388919   188Ap     4.429571  
     189Ap     4.437296   100App    4.455315   190Ap     4.474657  
     191Ap     4.509894   192Ap     4.536782   193Ap     4.567851  
     194Ap     4.588805   195Ap     4.606302   196Ap     4.634013  
     101App    4.671224   197Ap     4.720017   198Ap     4.830236  
     199Ap     4.879048   200Ap     4.919218   201Ap     4.945353  
     102App    4.978497   103App    4.981349   202Ap     4.988745  
     203Ap     4.997584   104App    5.016376   204Ap     5.030100  
     105App    5.044413   106App    5.083895   205Ap     5.133365  
     107App    5.143940   108App    5.202265   206Ap     5.252379  
     109App    5.271399   207Ap     5.274873   208Ap     5.338440  
     209Ap     5.387017   110App    5.395697   111App    5.401366  
     210Ap     5.459324   211Ap     5.501049   112App    5.515973  
     212Ap     5.557334   213Ap     5.567673   113App    5.571277  
     114App    5.611928   214Ap     5.634442   215Ap     5.678135  
     115App    5.745403   216Ap     5.781314   116App    5.796062  
     217Ap     5.821690   117App    5.851446   118App    5.866900  
     218Ap     5.887090   219Ap     5.944685   220Ap     5.989356  
     119App    6.012980   221Ap     6.040192   120App    6.085783  
     222Ap     6.109131   223Ap     6.151299   224Ap     6.179549  
     225Ap     6.324887   226Ap     6.442773   227Ap     6.601831  
     228Ap     6.741628   229Ap     6.831849   230Ap     6.982759  
     231Ap     7.053495   232Ap     7.136000   233Ap     7.176233  
     234Ap     7.320344   121App   10.014223   235Ap    10.036911  
     122App   10.069159   236Ap    10.069841   123App   10.070853  
     237Ap    10.080441   124App   10.085276   238Ap    10.099314  
     239Ap    10.108483   240Ap    10.259222   125App   12.548391  
     241Ap    12.559453   126App   12.569348   242Ap    12.620971  
     243Ap    12.655847   244Ap    17.088666   245Ap    24.419538  
     246Ap    24.738101   247Ap    34.030725   248Ap    34.084556  
     249Ap    34.541356   127App   84.004799   250Ap    84.025536  
     251Ap    84.186076   252Ap    88.308745   253Ap   289.047471  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391698899579

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987698181324731
    Two-Electron Energy =                 266.3918209448092966
    Total Energy =                       -243.6639169889958225



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:41:12 2019
Module time:
	user time   =      60.29 seconds =       1.00 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    1752.42 seconds =      29.21 minutes
	system time =      28.94 seconds =       0.48 minutes
	total time  =        642 seconds =      10.70 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:41:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639169889957941 [Eh]
	 Singles Energy            =      -0.0000000000001107 [Eh]
	 Same-Spin Energy          =      -0.2393041175797217 [Eh]
	 Opposite-Spin Energy      =      -0.8068235440395792 [Eh]
	 Correlation Energy        =      -1.0461276616194117 [Eh]
	 Total Energy              =    -244.7100446506152025 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797680391932406 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681882528474950 [Eh]
	 SCS Correlation Energy    =      -1.0479562920408463 [Eh]
	 SCS Total Energy          =    -244.7118732810366453 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:41:16 2019
Module time:
	user time   =      13.18 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1765.60 seconds =      29.43 minutes
	system time =      29.39 seconds =       0.49 minutes
	total time  =        646 seconds =      10.77 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71004465061520)

   ==> 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 g5
*** at Tue Mar 12 15:41:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =  307.529466668863392

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7728489342E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.42119717027742   -2.88421e+02   2.58677e-01 
   @DF-RHF iter   1:  -428.53383583002534   -1.40113e+02   2.50920e-01 
   @DF-RHF iter   2:  -416.33447206094428    1.21994e+01   2.09429e-01 DIIS
   @DF-RHF iter   3:  -495.09146550623382   -7.87570e+01   1.36295e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.37789625773678    3.07136e+01   1.02785e-01 DIIS
   @DF-RHF iter   5:  -515.72905646076617   -5.13512e+01   8.45873e-02 DIIS
   @DF-RHF iter   6:  -529.56682389774926   -1.38378e+01   5.36706e-02 DIIS
   @DF-RHF iter   7:  -539.71962243926646   -1.01528e+01   1.82119e-02 DIIS
   @DF-RHF iter   8:  -540.20800661510589   -4.88384e-01   4.54548e-03 DIIS
   @DF-RHF iter   9:  -540.23891723568966   -3.09106e-02   1.49394e-03 DIIS
   @DF-RHF iter  10:  -540.24341833440917   -4.50110e-03   7.35776e-04 DIIS
   @DF-RHF iter  11:  -540.24478586042460   -1.36753e-03   2.46264e-04 DIIS
   @DF-RHF iter  12:  -540.24499017615972   -2.04316e-04   9.08975e-05 DIIS
   @DF-RHF iter  13:  -540.24501766946719   -2.74933e-05   3.13865e-05 DIIS
   @DF-RHF iter  14:  -540.24502102581675   -3.35635e-06   7.49078e-06 DIIS
   @DF-RHF iter  15:  -540.24502118403325   -1.58216e-07   2.36588e-06 DIIS
   @DF-RHF iter  16:  -540.24502120344334   -1.94101e-08   1.01815e-06 DIIS
   @DF-RHF iter  17:  -540.24502120676163   -3.31829e-09   2.88524e-07 DIIS
   @DF-RHF iter  18:  -540.24502120701550   -2.53863e-10   8.94455e-08 DIIS
   @DF-RHF iter  19:  -540.24502120705176   -3.62661e-11   2.37078e-08 DIIS
   @DF-RHF iter  20:  -540.24502120705313   -1.36424e-12   5.45866e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.679845     2Ap   -15.663317     3Ap   -15.642099  
       4Ap   -11.471827     5Ap   -11.343035     6Ap    -7.575546  
       7Ap    -5.425052     8Ap    -5.423568     1App   -5.423128  
       9Ap    -2.118759    10Ap    -2.118334     2App   -2.117873  
       3App   -2.116377    11Ap    -2.116350    12Ap    -1.398079  
      13Ap    -1.266179    14Ap    -1.242020    15Ap    -1.020764  
      16Ap    -0.914967    17Ap    -0.852254    18Ap    -0.810359  
      19Ap    -0.745804    20Ap    -0.732752    21Ap    -0.711171  
       4App   -0.708690    22Ap    -0.680784     5App   -0.632665  
      23Ap    -0.621109     6App   -0.500038     7App   -0.463661  
      24Ap    -0.249101    25Ap    -0.240499     8App   -0.238924  

    Virtual:                                                              

      26Ap     0.099208     9App    0.131480    27Ap     0.132153  
      28Ap     0.164691    29Ap     0.181504    30Ap     0.202738  
      10App    0.212017    31Ap     0.226470    32Ap     0.279363  
      33Ap     0.311513    34Ap     0.349774    35Ap     0.443329  
      36Ap     0.447129    37Ap     0.489385    38Ap     0.574243  
      11App    0.577446    39Ap     0.616261    40Ap     0.634286  
      12App    0.653620    41Ap     0.666477    42Ap     0.685189  
      13App    0.691454    43Ap     0.698818    44Ap     0.709368  
      45Ap     0.733340    46Ap     0.749044    14App    0.750389  
      15App    0.755508    47Ap     0.755781    48Ap     0.798965  
      49Ap     0.814842    16App    0.823994    50Ap     0.848808  
      51Ap     0.866775    52Ap     0.872416    53Ap     0.890885  
      17App    0.936277    54Ap     0.970824    18App    0.977860  
      55Ap     1.004942    56Ap     1.051656    19App    1.053062  
      57Ap     1.075104    58Ap     1.184351    59Ap     1.231511  
      60Ap     1.290651    61Ap     1.323928    20App    1.332568  
      21App    1.403676    62Ap     1.431412    22App    1.446570  
      23App    1.509220    24App    1.529684    63Ap     1.534241  
      64Ap     1.559249    65Ap     1.630355    25App    1.718363  
      26App    1.785127    66Ap     1.862571    67Ap     1.940045  
      27App    1.963167    68Ap     1.995240    28App    2.008118  
      69Ap     2.043359    29App    2.076341    70Ap     2.076491  
      71Ap     2.096783    72Ap     2.129906    73Ap     2.156700  
      30App    2.179956    74Ap     2.231687    75Ap     2.234850  
      76Ap     2.286188    77Ap     2.398501    78Ap     2.451129  
      31App    2.534048    79Ap     2.542004    80Ap     2.569991  
      81Ap     2.626990    82Ap     2.689804    32App    2.725929  
      83Ap     2.766021    33App    2.779518    34App    2.815864  
      35App    2.900387    84Ap     2.911595    36App    3.050028  
      37App    3.103243    85Ap     3.181127    38App    3.225395  
      86Ap     3.252407    87Ap     3.289506    88Ap     3.324021  
      89Ap     3.391277    90Ap     3.476123    91Ap     3.541800  
      92Ap     3.546706    93Ap     3.943309    94Ap     4.004185  
      39App   19.290702    95Ap    19.321572    96Ap    19.440330  
      97Ap    56.589070  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24502120705313

   => Energetics <=

    Nuclear Repulsion Energy =            307.5294666688633924
    One-Electron Energy =               -1459.0191176241496578
    Two-Electron Energy =                 611.2446297482332511
    Total Energy =                       -540.2450212070531279


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.334120049865     1.920691134344     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14400  B =      0.00578  C =      0.00556 [cm^-1]
  Rotational constants: A =   4316.99687  B =    173.27260  C =    166.76799 [MHz]
  Nuclear repulsion =  307.529466668863392

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4058521895E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38401774546116   -5.40384e+02   1.34349e-02 
   @DF-RHF iter   1:  -540.53429470341666   -1.50277e-01   4.45657e-04 
   @DF-RHF iter   2:  -540.53590025883693   -1.60556e-03   8.82392e-05 DIIS
   @DF-RHF iter   3:  -540.53604182734841   -1.41569e-04   3.60357e-05 DIIS
   @DF-RHF iter   4:  -540.53606212820455   -2.03009e-05   1.03507e-05 DIIS
   @DF-RHF iter   5:  -540.53606574911942   -3.62091e-06   3.29367e-06 DIIS
   @DF-RHF iter   6:  -540.53606602621323   -2.77094e-07   1.22199e-06 DIIS
   @DF-RHF iter   7:  -540.53606607920028   -5.29870e-08   2.53499e-07 DIIS
   @DF-RHF iter   8:  -540.53606608131201   -2.11173e-09   1.09460e-07 DIIS
   @DF-RHF iter   9:  -540.53606608160942   -2.97405e-10   2.72488e-08 DIIS
   @DF-RHF iter  10:  -540.53606608163398   -2.45564e-11   1.18916e-08 DIIS
   @DF-RHF iter  11:  -540.53606608163591   -1.93268e-12   2.92857e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.675014     2Ap   -15.661523     3Ap   -15.639280  
       4Ap   -11.467014     5Ap   -11.334891     6Ap    -7.594132  
       7Ap    -5.442761     8Ap    -5.442206     1App   -5.442001  
       9Ap    -2.136811    10Ap    -2.136620     2App   -2.136370  
       3App   -2.135728    11Ap    -2.135715    12Ap    -1.408340  
      13Ap    -1.277332    14Ap    -1.254046    15Ap    -1.027731  
      16Ap    -0.919128    17Ap    -0.850282    18Ap    -0.808207  
      19Ap    -0.744060    20Ap    -0.742647    21Ap    -0.715317  
       4App   -0.707196    22Ap    -0.677026     5App   -0.630616  
      23Ap    -0.619577     6App   -0.498444     7App   -0.462996  
      24Ap    -0.264251    25Ap    -0.255423     8App   -0.253825  

    Virtual:                                                              

      26Ap     0.018875    27Ap     0.044011    28Ap     0.066752  
      29Ap     0.084580     9App    0.087144    30Ap     0.088672  
      31Ap     0.103605    10App    0.106001    11App    0.112183  
      32Ap     0.118652    33Ap     0.121348    34Ap     0.149335  
      12App    0.156773    35Ap     0.160895    36Ap     0.168426  
      13App    0.172722    14App    0.202634    37Ap     0.202935  
      38Ap     0.207344    15App    0.212109    39Ap     0.214734  
      40Ap     0.230618    16App    0.237434    41Ap     0.246702  
      42Ap     0.248535    17App    0.252361    43Ap     0.259904  
      44Ap     0.270932    45Ap     0.280751    18App    0.283595  
      46Ap     0.284123    47Ap     0.299802    48Ap     0.307356  
      19App    0.311202    20App    0.316911    49Ap     0.319103  
      50Ap     0.326063    51Ap     0.332445    21App    0.340773  
      52Ap     0.345777    53Ap     0.357600    22App    0.361356  
      54Ap     0.372769    55Ap     0.377018    56Ap     0.390292  
      23App    0.402965    57Ap     0.408507    58Ap     0.418312  
      24App    0.418806    25App    0.429932    59Ap     0.431343  
      60Ap     0.435851    26App    0.453795    61Ap     0.456886  
      62Ap     0.460048    27App    0.463382    63Ap     0.481501  
      64Ap     0.488677    28App    0.493886    65Ap     0.500704  
      66Ap     0.515821    67Ap     0.525147    68Ap     0.532333  
      29App    0.534337    69Ap     0.537536    70Ap     0.545555  
      30App    0.555536    71Ap     0.559335    72Ap     0.571303  
      73Ap     0.574203    31App    0.582845    74Ap     0.593231  
      32App    0.597967    75Ap     0.615213    76Ap     0.633595  
      33App    0.635155    77Ap     0.643047    34App    0.646741  
      78Ap     0.665204    35App    0.672056    79Ap     0.678460  
      80Ap     0.687068    81Ap     0.692352    36App    0.707551  
      82Ap     0.723674    37App    0.733693    83Ap     0.745940  
      38App    0.789766    84Ap     0.794347    85Ap     0.805528  
      86Ap     0.828550    39App    0.844027    87Ap     0.848617  
      88Ap     0.868971    89Ap     0.871262    90Ap     0.881699  
      40App    0.894610    91Ap     0.909973    41App    0.913036  
      92Ap     0.938349    93Ap     0.960492    94Ap     0.984909  
      95Ap     1.015990    42App    1.039449    96Ap     1.041041  
      97Ap     1.054063    98Ap     1.073318    43App    1.077129  
      99Ap     1.090652   100Ap     1.105087    44App    1.113123  
     101Ap     1.138181   102Ap     1.150872   103Ap     1.162366  
      45App    1.169913    46App    1.181321   104Ap     1.193240  
     105Ap     1.203044    47App    1.204883   106Ap     1.224181  
      48App    1.233040   107Ap     1.250111    49App    1.258736  
      50App    1.261223   108Ap     1.261458   109Ap     1.274364  
     110Ap     1.291675    51App    1.291857   111Ap     1.309878  
      52App    1.322068   112Ap     1.324252    53App    1.330154  
     113Ap     1.346562    54App    1.366902    55App    1.405333  
     114Ap     1.408233   115Ap     1.416955   116Ap     1.443979  
     117Ap     1.479052    56App    1.491587   118Ap     1.494292  
     119Ap     1.499406   120Ap     1.535237   121Ap     1.557414  
      57App    1.577780   122Ap     1.594310   123Ap     1.608894  
     124Ap     1.625813    58App    1.629024   125Ap     1.652286  
      59App    1.688217   126Ap     1.696959   127Ap     1.714780  
     128Ap     1.732222   129Ap     1.742298    60App    1.748895  
     130Ap     1.797678    61App    1.815277    62App    1.835423  
     131Ap     1.837950   132Ap     1.867908    63App    1.903919  
     133Ap     1.917888    64App    1.928495   134Ap     1.969479  
      65App    1.977830   135Ap     2.002145    66App    2.015728  
     136Ap     2.044162   137Ap     2.069047   138Ap     2.087815  
     139Ap     2.109373    67App    2.109789   140Ap     2.118919  
     141Ap     2.167054   142Ap     2.195768   143Ap     2.252130  
      68App    2.289439   144Ap     2.385398   145Ap     2.455279  
     146Ap     2.516979   147Ap     2.539715   148Ap     2.592440  
     149Ap     2.660649    69App    2.687053    70App    2.736169  
     150Ap     2.760637    71App    2.812294   151Ap     2.886354  
     152Ap     2.921894   153Ap     2.959914    72App    2.991551  
     154Ap     3.029158   155Ap     3.050304   156Ap     3.086724  
      73App    3.096748   157Ap     3.099131    74App    3.126129  
     158Ap     3.159130   159Ap     3.173676    75App    3.195527  
     160Ap     3.198102    76App    3.247622    77App    3.267679  
     161Ap     3.284563    78App    3.313442   162Ap     3.324995  
     163Ap     3.375760   164Ap     3.400767    79App    3.405426  
     165Ap     3.412013    80App    3.414451    81App    3.426214  
     166Ap     3.435564    82App    3.453670   167Ap     3.459113  
     168Ap     3.489036    83App    3.490614   169Ap     3.544111  
     170Ap     3.548927   171Ap     3.588564    84App    3.589762  
      85App    3.620682   172Ap     3.622161    86App    3.623513  
      87App    3.632372   173Ap     3.641933    88App    3.659168  
     174Ap     3.662144   175Ap     3.672405   176Ap     3.697424  
     177Ap     3.708065    89App    3.727071    90App    3.745250  
     178Ap     3.747052    91App    3.769759   179Ap     3.773735  
     180Ap     3.807956   181Ap     3.839408    92App    3.862065  
     182Ap     3.889618   183Ap     3.925791    93App    3.945173  
     184Ap     3.989001    94App    4.023031   185Ap     4.047423  
     186Ap     4.066622    95App    4.080261    96App    4.136116  
     187Ap     4.167499    97App    4.171110   188Ap     4.178244  
     189Ap     4.226374    98App    4.252555   190Ap     4.259821  
      99App    4.294903   100App    4.322988   191Ap     4.330740  
     192Ap     4.345457   101App    4.346615   102App    4.375816  
     193Ap     4.375972   194Ap     4.414015   103App    4.415177  
     195Ap     4.463652   104App    4.474582   196Ap     4.477659  
     105App    4.507078   197Ap     4.549132   198Ap     4.553750  
     106App    4.563596   199Ap     4.600072   200Ap     4.627961  
     201Ap     4.664491   202Ap     4.693976   203Ap     4.712436  
     204Ap     4.728779   205Ap     4.754381   107App    4.779956  
     206Ap     4.850455   207Ap     4.937662   208Ap     5.006586  
     209Ap     5.033642   210Ap     5.045888   211Ap     5.062212  
     108App    5.095502   109App    5.118766   212Ap     5.123885  
     110App    5.135071   213Ap     5.149317   214Ap     5.156667  
     111App    5.168214   112App    5.223553   113App    5.265214  
     215Ap     5.276816   114App    5.317877   216Ap     5.375239  
     115App    5.385058   217Ap     5.387501   218Ap     5.473512  
     219Ap     5.500356   116App    5.518976   117App    5.525548  
     220Ap     5.578218   221Ap     5.622641   118App    5.641324  
     119App    5.676337   222Ap     5.681063   223Ap     5.689756  
     120App    5.732100   224Ap     5.746400   225Ap     5.802440  
     121App    5.872224   226Ap     5.899892   122App    5.925650  
     227Ap     5.947825   123App    5.960452   124App    5.991742  
     228Ap     5.999370   229Ap     6.079312   230Ap     6.122384  
     125App    6.149715   231Ap     6.170333   126App    6.213139  
     232Ap     6.228873   233Ap     6.275218   234Ap     6.306539  
     235Ap     6.457571   236Ap     6.571695   237Ap     6.733073  
     238Ap     6.865685   239Ap     6.964379   240Ap     7.123276  
     241Ap     7.182476   242Ap     7.257582   243Ap     7.318255  
     244Ap     7.451343   245Ap    24.547434   246Ap    24.844122  
     247Ap    34.151897   248Ap    34.221665   249Ap    34.671580  
     127App   35.371527   250Ap    35.389196   251Ap    35.529587  
     252Ap    43.806121   253Ap   118.870796  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53606608163591

   => Energetics <=

    Nuclear Repulsion Energy =            307.5294666688633924
    One-Electron Energy =               -1459.1380435558219233
    Two-Electron Energy =                 611.0725108053225085
    Total Energy =                       -540.5360660816359086



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:   204.7575      Y:    90.7395      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -211.4842      Y:   -93.2324      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.7267      Y:    -2.4929      Z:     0.0000     Total:     7.1738

  Dipole Moment: [D]
     X:   -17.0977      Y:    -6.3362      Z:     0.0000     Total:    18.2340


*** tstop() called on g5 at Tue Mar 12 15:41:39 2019
Module time:
	user time   =      65.29 seconds =       1.09 minutes
	system time =       0.89 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    1830.92 seconds =      30.52 minutes
	system time =      30.29 seconds =       0.50 minutes
	total time  =        669 seconds =      11.15 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:41:39 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5360660816359086 [Eh]
	 Singles Energy            =      -0.0000000000000548 [Eh]
	 Same-Spin Energy          =      -0.4553405592418787 [Eh]
	 Opposite-Spin Energy      =      -1.1927560108767850 [Eh]
	 Correlation Energy        =      -1.6480965701187185 [Eh]
	 Total Energy              =    -542.1841626517546047 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1517801864139595 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4313072130521418 [Eh]
	 SCS Correlation Energy    =      -1.5830873994661563 [Eh]
	 SCS Total Energy          =    -542.1191534811021029 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:41:43 2019
Module time:
	user time   =      16.13 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1847.05 seconds =      30.78 minutes
	system time =      30.86 seconds =       0.51 minutes
	total time  =        673 seconds =      11.22 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18416265175460)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047899082655        0.000000000000        0.000000000000
        2     -542.184162651755      -85.506684114180      -85.506684114180

   => 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   -85.506684
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 g5
*** at Tue Mar 12 15:41:44 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7738759115E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97059941093343   -3.09706e+01   2.54454e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -165.89978327081889   -1.34929e+02   2.75295e-01 
   @DF-RHF iter   2:  -290.09921493213528   -1.24199e+02   1.55706e-01 DIIS
   @DF-RHF iter   3:  -295.21243825678891   -5.11322e+00   3.23517e-02 DIIS
   @DF-RHF iter   4:  -296.67829589718980   -1.46586e+00   7.89793e-03 DIIS
   @DF-RHF iter   5:  -296.72382427211994   -4.55284e-02   1.46135e-03 DIIS
   @DF-RHF iter   6:  -296.72644782732272   -2.62356e-03   1.62045e-04 DIIS
   @DF-RHF iter   7:  -296.72651723773259   -6.94104e-05   2.65157e-05 DIIS
   @DF-RHF iter   8:  -296.72652132053764   -4.08281e-06   6.20683e-06 DIIS
   @DF-RHF iter   9:  -296.72652146962412   -1.49086e-07   9.46585e-07 DIIS
   @DF-RHF iter  10:  -296.72652147390568   -4.28156e-09   2.86656e-07 DIIS
   @DF-RHF iter  11:  -296.72652147415687   -2.51191e-10   2.41914e-08 DIIS
   @DF-RHF iter  12:  -296.72652147416011   -3.24007e-12   3.44010e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437130     2Ap    -5.285647     3Ap    -5.285465  
       1App   -5.285397     4Ap    -1.979184     5Ap    -1.979141  
       2App   -1.979080     3App   -1.978881     6Ap    -1.978874  
       7Ap    -0.583883     4App   -0.105444     8Ap    -0.105295  
       9Ap    -0.104464  

    Virtual:                                                              

      10Ap     0.177951    11Ap     0.229122    12Ap     0.275765  
       5App    0.318627    13Ap     0.319768    14Ap     0.335713  
      15Ap     0.406246    16Ap     0.424093    17Ap     0.451346  
       6App    0.494911    18Ap     0.502021    19Ap     0.575542  
      20Ap     0.597601     7App    0.612046    21Ap     0.631577  
      22Ap     0.690910    23Ap     0.699613     8App    0.715205  
      24Ap     0.759311     9App    0.797934    25Ap     0.802659  
      10App    0.825127    26Ap     0.831489    27Ap     0.854924  
      28Ap     0.868500    29Ap     0.879930    11App    0.889652  
      30Ap     0.890084    12App    0.890108    31Ap     0.911578  
      13App    0.958433    32Ap     1.002964    33Ap     1.018559  
      34Ap     1.101580    35Ap     1.139386    36Ap     1.199802  
      37Ap     1.254912    38Ap     1.331482    39Ap     1.375979  
      14App    1.608117    40Ap     1.676266    41Ap     1.747135  
      42Ap     1.806690    43Ap     1.847890    44Ap     1.870285  
      45Ap     1.898378    46Ap     1.952992    15App    2.031947  
      47Ap     2.043593    16App    2.120560    48Ap     2.164476  
      17App    2.186366    49Ap     2.195086    18App    2.236380  
      50Ap     2.264787    19App    2.268762    20App    2.331484  
      51Ap     2.337556    21App    2.379819    52Ap     2.383179  
      53Ap     2.417067    54Ap     2.461049    55Ap     2.477942  
      22App    2.491885    56Ap     2.530893    23App    2.555003  
      57Ap     2.679955    58Ap     2.729455    59Ap     2.760959  
      24App    2.787169    60Ap     2.803432    25App    2.941955  
      61Ap     2.953975    26App    2.960446    62Ap     3.038319  
      63Ap     3.068530    64Ap     3.165718    27App    3.212010  
      65Ap     3.247673    66Ap     3.262993    67Ap     3.311168  
      68Ap     3.356766    69Ap     3.447407    70Ap     3.523539  
      28App    3.536768    71Ap     3.596946    72Ap     3.681934  
      73Ap     3.976808    29App    4.006621    30App    4.043498  
      31App    4.100054    32App    4.139973    33App    4.161462  
      34App    4.223047    35App    4.319032    74Ap     4.347062  
      75Ap     4.400941    76Ap     4.447811    36App    4.448196  
      37App    4.474807    77Ap     4.538679    78Ap     4.700494  
      79Ap     4.860075    80Ap     4.968258    81Ap     5.075433  
      82Ap     5.128579    38App    5.257363    83Ap     5.289130  
      84Ap     5.501620    85Ap     5.927189    86Ap     6.263601  
      87Ap     6.312074    88Ap     6.395318    89Ap     6.436822  
      39App   19.427479    90Ap    19.455008    91Ap    19.533599  
      92Ap    19.578645    93Ap    19.755813    94Ap    26.776638  
      95Ap    26.906100    96Ap    27.019640    97Ap    56.719311  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72652147416011

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2772738242061905
    Two-Electron Energy =                 228.5507523500460536
    Total Energy =                       -296.7265214741601085


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4167537249E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73100308614039   -2.96731e+02   1.18884e-03 
   @DF-RHF iter   1:  -296.74240499058362   -1.14019e-02   1.59000e-04 
   @DF-RHF iter   2:  -296.74343849692775   -1.03351e-03   4.97923e-05 DIIS
   @DF-RHF iter   3:  -296.74357854794130   -1.40051e-04   1.31788e-05 DIIS
   @DF-RHF iter   4:  -296.74358272207530   -4.17413e-06   4.41198e-06 DIIS
   @DF-RHF iter   5:  -296.74358334535515   -6.23280e-07   9.54880e-07 DIIS
   @DF-RHF iter   6:  -296.74358338450156   -3.91464e-08   4.69443e-07 DIIS
   @DF-RHF iter   7:  -296.74358339263614   -8.13458e-09   5.90676e-08 DIIS
   @DF-RHF iter   8:  -296.74358339287494   -2.38799e-10   9.96781e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464609     2Ap    -5.312795     1App   -5.312793  
       3Ap    -5.312792     4Ap    -2.006695     5Ap    -2.006693  
       2App   -2.006693     6Ap    -2.006687     3App   -2.006687  
       7Ap    -0.607684     4App   -0.126085     8Ap    -0.126065  
       9Ap    -0.126039  

    Virtual:                                                              

      10Ap     0.122208    11Ap     0.151150    12Ap     0.180648  
       5App    0.182938    13Ap     0.186683    14Ap     0.190143  
       6App    0.210516    15Ap     0.210814    16Ap     0.231743  
      17Ap     0.244763    18Ap     0.262334     7App    0.270281  
      19Ap     0.281458     8App    0.292554    20Ap     0.298282  
      21Ap     0.313261    22Ap     0.319066    23Ap     0.329905  
       9App    0.330959    10App    0.339040    24Ap     0.345775  
      11App    0.355375    25Ap     0.361299    26Ap     0.373440  
      12App    0.375133    27Ap     0.383614    28Ap     0.390621  
      29Ap     0.398418    30Ap     0.407256    13App    0.426421  
      31Ap     0.429496    14App    0.430711    32Ap     0.431837  
      15App    0.438925    33Ap     0.456883    34Ap     0.467205  
      35Ap     0.477690    16App    0.486702    17App    0.489512  
      36Ap     0.490851    37Ap     0.494431    38Ap     0.504943  
      39Ap     0.535874    18App    0.536597    19App    0.546206  
      40Ap     0.548365    41Ap     0.558755    20App    0.564843  
      42Ap     0.572422    43Ap     0.583087    44Ap     0.592806  
      21App    0.599176    45Ap     0.602222    22App    0.608941  
      46Ap     0.617000    47Ap     0.623958    48Ap     0.652280  
      23App    0.657746    49Ap     0.663148    50Ap     0.668003  
      51Ap     0.680032    24App    0.686271    52Ap     0.688076  
      53Ap     0.700689    25App    0.716932    26App    0.721909  
      54Ap     0.729654    27App    0.729790    55Ap     0.734824  
      56Ap     0.752728    28App    0.761602    57Ap     0.767880  
      29App    0.771613    58Ap     0.777791    59Ap     0.801283  
      30App    0.814941    60Ap     0.816179    31App    0.819004  
      61Ap     0.824581    62Ap     0.837732    63Ap     0.853903  
      64Ap     0.858837    65Ap     0.868300    32App    0.892862  
      66Ap     0.895181    67Ap     0.906054    68Ap     0.913837  
      33App    0.926309    69Ap     0.977736    70Ap     0.991954  
      34App    0.992258    35App    1.013234    71Ap     1.027708  
      72Ap     1.038891    73Ap     1.057350    74Ap     1.077204  
      75Ap     1.128714    76Ap     1.131005    36App    1.138417  
      77Ap     1.151147    78Ap     1.210278    79Ap     1.246890  
      80Ap     1.281919    37App    1.337707    81Ap     1.341379  
      82Ap     1.367830    83Ap     1.384632    38App    1.386579  
      39App    1.389910    84Ap     1.391099    40App    1.397858  
      85Ap     1.415433    41App    1.416407    86Ap     1.425121  
      42App    1.436079    87Ap     1.446218    88Ap     1.455559  
      89Ap     1.459674    43App    1.472668    90Ap     1.488837  
      44App    1.502627    91Ap     1.508471    45App    1.513482  
      92Ap     1.526784    46App    1.546104    93Ap     1.553992  
      94Ap     1.573691    95Ap     1.596397    96Ap     1.600722  
      47App    1.614616    97Ap     1.620513    48App    1.631351  
      98Ap     1.648568    99Ap     1.663986    49App    1.665919  
     100Ap     1.676226   101Ap     1.692501    50App    1.701528  
      51App    1.709082   102Ap     1.715987   103Ap     1.726253  
      52App    1.732376   104Ap     1.741095   105Ap     1.762669  
      53App    1.768362   106Ap     1.795581   107Ap     1.802398  
      54App    1.818356   108Ap     1.833025   109Ap     1.857523  
     110Ap     1.868267   111Ap     1.898073    55App    1.910904  
     112Ap     1.915950   113Ap     1.923784   114Ap     1.942731  
      56App    1.967623   115Ap     1.971810    57App    2.030663  
     116Ap     2.037420    58App    2.037646   117Ap     2.050595  
      59App    2.059615   118Ap     2.089367   119Ap     2.107088  
     120Ap     2.149900   121Ap     2.160191    60App    2.173193  
     122Ap     2.234108   123Ap     2.241424    61App    2.248755  
      62App    2.294161   124Ap     2.297959   125Ap     2.397050  
     126Ap     2.472164    63App    2.477709    64App    2.506292  
     127Ap     2.514515   128Ap     2.549201   129Ap     2.576150  
     130Ap     2.608669   131Ap     2.620678    65App    2.702344  
     132Ap     2.713487    66App    2.780728   133Ap     2.821455  
     134Ap     2.895163   135Ap     2.982708   136Ap     3.008431  
     137Ap     3.157005   138Ap     3.211477   139Ap     3.215726  
     140Ap     3.338121   141Ap     3.372131   142Ap     3.574618  
     143Ap     3.612675    67App    3.720227    68App    3.749378  
     144Ap     3.749810    69App    3.752081   145Ap     3.755814  
      70App    3.770968   146Ap     3.775480   147Ap     3.796787  
      71App    3.799817    72App    3.845643   148Ap     3.847694  
      73App    3.926668   149Ap     3.933157    74App    3.949822  
      75App    3.957133    76App    4.004525   150Ap     4.005606  
     151Ap     4.031603    77App    4.036599    78App    4.115607  
      79App    4.117991   152Ap     4.143576   153Ap     4.148477  
     154Ap     4.172214   155Ap     4.234372   156Ap     4.262184  
      80App    4.273122   157Ap     4.303025   158Ap     4.323005  
      81App    4.341342   159Ap     4.342548    82App    4.422468  
     160Ap     4.422922    83App    4.460859   161Ap     4.477957  
      84App    4.491515   162Ap     4.500951   163Ap     4.545803  
      85App    4.577736   164Ap     4.600718   165Ap     4.653079  
      86App    4.684336   166Ap     4.690858    87App    4.694858  
     167Ap     4.699222    88App    4.723668    89App    4.747182  
     168Ap     4.754609   169Ap     4.781742    90App    4.793554  
     170Ap     4.800665    91App    4.801584   171Ap     4.826421  
     172Ap     4.834748   173Ap     4.875618    92App    4.881495  
      93App    4.887803   174Ap     4.911875    94App    4.931960  
      95App    4.938626   175Ap     4.946260    96App    4.959374  
     176Ap     4.961026    97App    4.971859   177Ap     4.979774  
      98App    4.987035   178Ap     5.004888    99App    5.021613  
     179Ap     5.029421   180Ap     5.060319   181Ap     5.080291  
     100App    5.109675   182Ap     5.112866   101App    5.151526  
     183Ap     5.156520   184Ap     5.182694   185Ap     5.188559  
     102App    5.221768   186Ap     5.260528   187Ap     5.271679  
     188Ap     5.291305   103App    5.327956   189Ap     5.348582  
     190Ap     5.377205   191Ap     5.424937   192Ap     5.483015  
     193Ap     5.516009   104App    5.530665   194Ap     5.554062  
     195Ap     5.583916   196Ap     5.635452   197Ap     5.670315  
     198Ap     5.728458   199Ap     5.834863   200Ap     5.888629  
     201Ap     5.910959   202Ap     5.974806   203Ap     6.003694  
     105App    6.016612   106App    6.132979   204Ap     6.145227  
     205Ap     6.247993   206Ap     6.267930   107App    6.279818  
     108App    6.366721   207Ap     6.404700   109App    6.424878  
     110App    6.514447   111App    6.521934   208Ap     6.525833  
     112App    6.573158   209Ap     6.614495   113App    6.659341  
     210Ap     6.669101   114App    6.816364   211Ap     6.824589  
     212Ap     6.841754   115App    6.848329   213Ap     6.988435  
     214Ap     7.029717   116App    7.109082   215Ap     7.167025  
     216Ap     7.191042   117App    7.260042   118App    7.354522  
     217Ap     7.367265   119App    7.391613   120App    7.434362  
     121App    7.475883   122App    7.481589   218Ap     7.510530  
     123App    7.575562   124App    7.624645   219Ap     7.654583  
     220Ap     7.726128   125App    7.800762   221Ap     7.893750  
     126App    7.936767   222Ap     7.982117   223Ap     8.004950  
     224Ap     8.111788   225Ap     8.153698   226Ap     8.240700  
     227Ap     8.389381   228Ap     8.437122   229Ap     8.751831  
     230Ap     8.773898   231Ap     8.894960   232Ap     8.913428  
     233Ap     9.007313   234Ap     9.481258   235Ap     9.532541  
     236Ap     9.571208   237Ap     9.643824   238Ap     9.878616  
     239Ap     9.896312   240Ap    11.523525   241Ap    11.723674  
     242Ap    14.995475   243Ap    15.058010   244Ap    15.413044  
     127App   35.500425   245Ap    35.515791   246Ap    35.635297  
     247Ap    43.905760   248Ap    67.430788   249Ap    67.605125  
     250Ap    94.754140   251Ap    94.838916   252Ap    95.306697  
     253Ap   118.992682  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358339287494

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6425367797843364
    Two-Electron Energy =                 227.8989533869093975
    Total Energy =                       -296.7435833928749389



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:   209.4737      Y:    91.0158      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -217.8540      Y:   -94.6573      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.3802      Y:    -3.6415      Z:     0.0000     Total:     9.1372

  Dipole Moment: [D]
     X:   -21.3004      Y:    -9.2557      Z:     0.0000     Total:    23.2245


*** tstop() called on g5 at Tue Mar 12 15:42:02 2019
Module time:
	user time   =      55.17 seconds =       0.92 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    1902.94 seconds =      31.72 minutes
	system time =      31.38 seconds =       0.52 minutes
	total time  =        692 seconds =      11.53 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:42:02 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435833928749389 [Eh]
	 Singles Energy            =      -0.0000000000002436 [Eh]
	 Same-Spin Energy          =      -0.2121819019809610 [Eh]
	 Opposite-Spin Energy      =      -0.3817876225039129 [Eh]
	 Correlation Energy        =      -0.5939695244851174 [Eh]
	 Total Energy              =    -297.3375529173600285 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707273006603203 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4581451470046954 [Eh]
	 SCS Correlation Energy    =      -0.5288724476652593 [Eh]
	 SCS Total Energy          =    -297.2724558405402036 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:42:06 2019
Module time:
	user time   =      12.04 seconds =       0.20 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1914.99 seconds =      31.92 minutes
	system time =      31.76 seconds =       0.53 minutes
	total time  =        696 seconds =      11.60 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33755291736003)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:42:06 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7738759115E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09104746024013   -2.41091e+02   8.26660e-02 
   @DF-RHF iter   1:  -243.22969842345449   -2.13865e+00   1.04192e-02 
   @DF-RHF iter   2:  -243.36116970613290   -1.31471e-01   4.27448e-03 DIIS
   @DF-RHF iter   3:  -243.38507413511897   -2.39044e-02   1.01871e-03 DIIS
   @DF-RHF iter   4:  -243.38734248547428   -2.26835e-03   2.55721e-04 DIIS
   @DF-RHF iter   5:  -243.38749266199923   -1.50177e-04   9.22270e-05 DIIS
   @DF-RHF iter   6:  -243.38751764323806   -2.49812e-05   2.12664e-05 DIIS
   @DF-RHF iter   7:  -243.38751889447062   -1.25123e-06   5.96275e-06 DIIS
   @DF-RHF iter   8:  -243.38751898320166   -8.87310e-08   1.57549e-06 DIIS
   @DF-RHF iter   9:  -243.38751898985601   -6.65435e-09   4.43179e-07 DIIS
   @DF-RHF iter  10:  -243.38751899043984   -5.83839e-10   1.55849e-07 DIIS
   @DF-RHF iter  11:  -243.38751899050561   -6.57678e-11   4.43881e-08 DIIS
   @DF-RHF iter  12:  -243.38751899051252   -6.90648e-12   1.71428e-08 DIIS
   @DF-RHF iter  13:  -243.38751899051337   -8.52651e-13   5.95055e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793840     2Ap   -15.792132     3Ap   -15.792057  
       4Ap   -11.601088     5Ap   -11.447499     6Ap    -1.525453  
       7Ap    -1.389834     8Ap    -1.375719     9Ap    -1.136075  
      10Ap    -1.037865    11Ap    -0.979949    12Ap    -0.940646  
      13Ap    -0.865165    14Ap    -0.861593     1App   -0.827963  
      15Ap    -0.801281     2App   -0.746786    16Ap    -0.727891  
       3App   -0.623834     4App   -0.594407  

    Virtual:                                                              

      17Ap    -0.029170     5App    0.006706    18Ap     0.009882  
      19Ap     0.026974    20Ap     0.042403    21Ap     0.074738  
      22Ap     0.098119    23Ap     0.110700     6App    0.116531  
      24Ap     0.119962     7App    0.143002    25Ap     0.153254  
      26Ap     0.197074    27Ap     0.214486    28Ap     0.269828  
      29Ap     0.316091    30Ap     0.331961    31Ap     0.370340  
       8App    0.470429    32Ap     0.497221    33Ap     0.520836  
       9App    0.533886    34Ap     0.545635    35Ap     0.566469  
      36Ap     0.578270    37Ap     0.697117    38Ap     0.701243  
      10App    0.723505    39Ap     0.724571    40Ap     0.743252  
      41Ap     0.778001    42Ap     0.812736    11App    0.817536  
      12App    0.839114    43Ap     0.856800    44Ap     0.887695  
      45Ap     0.893989    46Ap     0.921209    13App    0.926383  
      47Ap     0.941531    14App    0.954148    48Ap     0.957972  
      15App    0.958658    49Ap     0.977743    50Ap     1.053902  
      16App    1.060884    51Ap     1.088039    52Ap     1.100444  
      53Ap     1.120917    54Ap     1.192951    17App    1.219697  
      55Ap     1.234529    18App    1.289594    19App    1.300798  
      56Ap     1.302700    20App    1.378189    21App    1.398211  
      57Ap     1.406653    58Ap     1.435572    59Ap     1.517667  
      22App    1.618355    23App    1.666596    60Ap     1.745210  
      61Ap     1.795853    24App    1.849581    62Ap     1.883037  
      25App    1.891333    63Ap     1.930530    26App    1.939973  
      64Ap     1.952732    65Ap     1.977848    66Ap     2.007834  
      67Ap     2.021746    27App    2.066024    68Ap     2.097525  
      69Ap     2.106480    70Ap     2.165165    71Ap     2.271712  
      72Ap     2.333728    73Ap     2.421977    28App    2.423635  
      74Ap     2.431782    75Ap     2.508745    76Ap     2.565906  
      29App    2.595386    77Ap     2.638753    30App    2.653012  
      31App    2.686541    32App    2.778291    78Ap     2.802751  
      33App    2.927671    34App    2.972916    79Ap     3.068963  
      35App    3.115653    80Ap     3.138827    81Ap     3.166102  
      82Ap     3.183174    83Ap     3.265836    84Ap     3.346240  
      85Ap     3.400643    86Ap     3.422709    87Ap     3.809551  
      88Ap     3.875331    36App    7.707491    89Ap     7.719236  
      90Ap     7.765617    91Ap     9.181809    37App   10.137638  
      92Ap    10.138470    38App   10.138528    93Ap    10.143752  
      94Ap    10.220550    39App   53.923519    95Ap    53.973048  
      96Ap    54.187456    97Ap   128.434940  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38751899051337

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389437533639011
    Two-Electron Energy =                 266.1083928785232047
    Total Energy =                       -243.3875189905133425


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4167537249E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52190946591301   -2.43522e+02   1.33761e-02 
   @DF-RHF iter   1:  -243.66290943490233   -1.41000e-01   4.22697e-04 
   @DF-RHF iter   2:  -243.66384286296699   -9.33428e-04   7.48373e-05 DIIS
   @DF-RHF iter   3:  -243.66390627796659   -6.34150e-05   2.75680e-05 DIIS
   @DF-RHF iter   4:  -243.66391571424535   -9.43628e-06   7.07099e-06 DIIS
   @DF-RHF iter   5:  -243.66391666831410   -9.54069e-07   1.82454e-06 DIIS
   @DF-RHF iter   6:  -243.66391671967679   -5.13627e-08   6.78513e-07 DIIS
   @DF-RHF iter   7:  -243.66391672835476   -8.67797e-09   1.35969e-07 DIIS
   @DF-RHF iter   8:  -243.66391672869929   -3.44528e-10   5.52657e-08 DIIS
   @DF-RHF iter   9:  -243.66391672875699   -5.76961e-11   1.33637e-08 DIIS
   @DF-RHF iter  10:  -243.66391672876199   -5.00222e-12   5.25635e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789435     3Ap   -15.787259  
       4Ap   -11.595730     5Ap   -11.440120     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387151     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938350  
      13Ap    -0.861703    14Ap    -0.858980     1App   -0.826240  
      15Ap    -0.797593     2App   -0.745551    16Ap    -0.727186  
       3App   -0.622282     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084451    18Ap    -0.059812    19Ap    -0.056369  
       5App   -0.046290    20Ap    -0.034061    21Ap    -0.029357  
      22Ap    -0.010620     6App   -0.009943    23Ap    -0.006901  
      24Ap     0.008610     7App    0.018802    25Ap     0.032551  
      26Ap     0.043677     8App    0.047097    27Ap     0.054535  
       9App    0.063023    28Ap     0.065915    10App    0.072476  
      29Ap     0.076032    30Ap     0.087535    11App    0.090804  
      31Ap     0.098422    12App    0.114480    32Ap     0.119069  
      33Ap     0.122315    13App    0.125910    34Ap     0.130534  
      35Ap     0.134783    14App    0.143752    36Ap     0.154492  
      37Ap     0.161531    38Ap     0.171222    39Ap     0.176486  
      15App    0.181820    40Ap     0.186905    16App    0.189675  
      17App    0.200480    41Ap     0.203833    42Ap     0.211221  
      43Ap     0.217575    44Ap     0.228045    18App    0.235399  
      45Ap     0.238147    46Ap     0.244574    19App    0.259278  
      47Ap     0.263266    48Ap     0.272817    49Ap     0.275850  
      50Ap     0.294066    20App    0.295934    51Ap     0.300512  
      21App    0.314911    52Ap     0.316086    53Ap     0.329767  
      22App    0.330467    23App    0.343183    54Ap     0.348410  
      55Ap     0.358229    56Ap     0.369599    57Ap     0.373729  
      24App    0.386763    58Ap     0.402448    59Ap     0.410116  
      60Ap     0.419229    25App    0.422352    61Ap     0.424161  
      62Ap     0.428921    63Ap     0.434518    26App    0.441717  
      64Ap     0.455319    65Ap     0.459743    66Ap     0.478695  
      27App    0.479235    67Ap     0.509825    68Ap     0.525787  
      69Ap     0.532837    28App    0.538010    29App    0.540086  
      30App    0.557849    70Ap     0.563438    71Ap     0.577085  
      31App    0.585126    72Ap     0.589252    32App    0.596180  
      33App    0.606142    73Ap     0.614994    74Ap     0.626193  
      34App    0.629020    75Ap     0.643041    76Ap     0.657835  
      77Ap     0.667745    35App    0.671765    78Ap     0.697743  
      79Ap     0.702455    36App    0.738587    80Ap     0.740071  
      81Ap     0.750426    82Ap     0.756394    83Ap     0.766476  
      84Ap     0.769695    37App    0.772961    85Ap     0.794470  
      38App    0.794474    86Ap     0.824369    87Ap     0.839569  
      88Ap     0.871146    89Ap     0.887758    90Ap     0.919903  
      39App    0.928153    91Ap     0.957572    92Ap     0.961279  
      40App    0.964431    93Ap     0.981635    41App    0.985329  
      94Ap     1.007746    95Ap     1.021504    96Ap     1.027437  
      97Ap     1.051446    42App    1.056286    43App    1.065551  
      98Ap     1.079720    44App    1.089921    45App    1.114574  
      99Ap     1.129653   100Ap     1.137126    46App    1.173084  
     101Ap     1.177474    47App    1.206195   102Ap     1.209759  
      48App    1.244711   103Ap     1.244806   104Ap     1.251930  
      49App    1.290508   105Ap     1.290767   106Ap     1.304707  
     107Ap     1.337878    50App    1.372768   108Ap     1.380638  
     109Ap     1.390956   110Ap     1.413406   111Ap     1.438432  
     112Ap     1.467199   113Ap     1.500752    51App    1.507121  
     114Ap     1.520767    52App    1.564453   115Ap     1.568789  
     116Ap     1.599174   117Ap     1.619242   118Ap     1.634878  
      53App    1.639815   119Ap     1.680442    54App    1.685788  
      55App    1.715573   120Ap     1.731888    56App    1.839075  
     121Ap     1.841541    57App    1.850406    58App    1.851657  
     122Ap     1.853462    59App    1.858191   123Ap     1.867392  
     124Ap     1.886661    60App    1.893206    61App    1.914061  
     125Ap     1.917639   126Ap     1.931599   127Ap     1.945976  
     128Ap     1.948754   129Ap     1.960112    62App    1.981032  
     130Ap     1.994777   131Ap     2.005899   132Ap     2.043756  
     133Ap     2.062464   134Ap     2.120564    63App    2.174488  
      64App    2.187096   135Ap     2.198141    65App    2.203534  
     136Ap     2.248597   137Ap     2.278893   138Ap     2.304732  
     139Ap     2.355213   140Ap     2.405493   141Ap     2.413815  
     142Ap     2.470731   143Ap     2.535708    66App    2.560118  
      67App    2.606208   144Ap     2.645960    68App    2.691039  
     145Ap     2.772756   146Ap     2.804029   147Ap     2.840206  
      69App    2.884346   148Ap     2.908742   149Ap     2.940653  
     150Ap     2.961241   151Ap     2.977231    70App    2.992072  
      71App    3.006581   152Ap     3.040584   153Ap     3.048474  
      72App    3.066865   154Ap     3.068906    73App    3.139444  
      74App    3.158214   155Ap     3.164630    75App    3.186627  
     156Ap     3.208133   157Ap     3.251566   158Ap     3.279245  
      76App    3.281605   159Ap     3.284670    77App    3.296525  
      78App    3.299603   160Ap     3.320059    79App    3.326328  
     161Ap     3.342460    80App    3.358483   162Ap     3.371183  
     163Ap     3.421576   164Ap     3.440696   165Ap     3.464971  
      81App    3.486843    82App    3.524806   166Ap     3.553507  
     167Ap     3.574639    83App    3.590762   168Ap     3.590931  
      84App    3.631017   169Ap     3.641052    85App    3.658563  
     170Ap     3.667287   171Ap     3.702365    86App    3.735596  
     172Ap     3.748072   173Ap     3.803206    87App    3.823209  
     174Ap     3.877777    88App    3.902703   175Ap     3.932186  
      89App    3.933957   176Ap     3.945099    90App    4.020043  
     177Ap     4.034678    91App    4.042755   178Ap     4.054369  
     179Ap     4.100404    92App    4.124714   180Ap     4.135269  
      93App    4.180163   181Ap     4.197413    94App    4.206362  
      95App    4.217285   182Ap     4.228928   183Ap     4.234478  
      96App    4.239086   184Ap     4.258562    97App    4.288907  
     185Ap     4.291483   186Ap     4.323754    98App    4.348037  
     187Ap     4.358872    99App    4.388775   188Ap     4.429444  
     189Ap     4.436356   100App    4.455165   190Ap     4.474138  
     191Ap     4.509048   192Ap     4.535651   193Ap     4.567483  
     194Ap     4.587610   195Ap     4.605889   196Ap     4.633358  
     101App    4.671197   197Ap     4.718450   198Ap     4.829236  
     199Ap     4.877663   200Ap     4.918866   201Ap     4.945096  
     102App    4.977883   202Ap     4.978898   103App    4.981265  
     203Ap     4.996692   104App    5.016189   204Ap     5.029543  
     105App    5.044136   106App    5.083096   205Ap     5.129214  
     107App    5.143652   108App    5.202223   206Ap     5.251328  
     109App    5.271311   207Ap     5.274388   208Ap     5.337754  
     209Ap     5.386821   110App    5.395460   111App    5.401170  
     210Ap     5.458990   211Ap     5.500639   112App    5.515967  
     212Ap     5.557224   213Ap     5.567185   113App    5.571246  
     114App    5.611707   214Ap     5.634236   215Ap     5.677836  
     115App    5.745244   216Ap     5.780936   116App    5.795952  
     217Ap     5.821368   117App    5.851405   118App    5.866863  
     218Ap     5.886931   219Ap     5.944149   220Ap     5.988805  
     119App    6.012945   221Ap     6.039848   120App    6.085704  
     222Ap     6.109012   223Ap     6.150920   224Ap     6.178264  
     225Ap     6.323486   226Ap     6.442615   227Ap     6.601627  
     228Ap     6.740834   229Ap     6.828975   230Ap     6.980057  
     231Ap     7.052500   232Ap     7.134714   233Ap     7.173085  
     234Ap     7.320121   121App   10.016678   235Ap    10.036530  
     122App   10.072188   236Ap    10.072719   123App   10.073497  
     237Ap    10.081626   124App   10.086600   238Ap    10.099704  
     239Ap    10.106670   240Ap    10.222171   125App   12.551281  
     241Ap    12.560532   126App   12.568844   242Ap    12.617618  
     243Ap    12.658913   244Ap    17.062182   245Ap    24.419093  
     246Ap    24.737926   247Ap    34.029616   248Ap    34.083711  
     249Ap    34.541445   127App   84.007523   250Ap    84.025489  
     251Ap    84.162580   252Ap    88.274919   253Ap   289.024353  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391672876199

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987614038149104
    Two-Electron Energy =                 266.3918127907255666
    Total Energy =                       -243.6639167287619898



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:42:26 2019
Module time:
	user time   =      59.35 seconds =       0.99 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    1974.37 seconds =      32.91 minutes
	system time =      32.52 seconds =       0.54 minutes
	total time  =        716 seconds =      11.93 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:42:26 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639167287619898 [Eh]
	 Singles Energy            =      -0.0000000000001109 [Eh]
	 Same-Spin Energy          =      -0.2393015118460307 [Eh]
	 Opposite-Spin Energy      =      -0.8068134673362025 [Eh]
	 Correlation Energy        =      -1.0461149791823441 [Eh]
	 Total Energy              =    -244.7100317079443244 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797671706153436 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681761608034429 [Eh]
	 SCS Correlation Energy    =      -1.0479433314188973 [Eh]
	 SCS Total Energy          =    -244.7118600601808964 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:42:29 2019
Module time:
	user time   =      13.10 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    1987.48 seconds =      33.12 minutes
	system time =      33.01 seconds =       0.55 minutes
	total time  =        719 seconds =      11.98 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71003170794432)

   ==> 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 g5
*** at Tue Mar 12 15:42:29 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =  305.212611924576038

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7738759115E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41908252391067   -2.88419e+02   2.59508e-01 
   @DF-RHF iter   1:  -427.99247374046803   -1.39573e+02   2.50254e-01 
   @DF-RHF iter   2:  -416.43210271915120    1.15604e+01   2.08635e-01 DIIS
   @DF-RHF iter   3:  -495.18024522978294   -7.87481e+01   1.35089e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.27229777892916    3.09079e+01   1.02709e-01 DIIS
   @DF-RHF iter   5:  -515.39263036887428   -5.11203e+01   8.62345e-02 DIIS
   @DF-RHF iter   6:  -529.32903043515535   -1.39364e+01   5.47253e-02 DIIS
   @DF-RHF iter   7:  -539.65881866938525   -1.03298e+01   1.92701e-02 DIIS
   @DF-RHF iter   8:  -540.18767202747608   -5.28853e-01   5.28665e-03 DIIS
   @DF-RHF iter   9:  -540.23095243214766   -4.32804e-02   2.09894e-03 DIIS
   @DF-RHF iter  10:  -540.23936485844240   -8.41243e-03   1.12102e-03 DIIS
   @DF-RHF iter  11:  -540.24242688380093   -3.06203e-03   3.93536e-04 DIIS
   @DF-RHF iter  12:  -540.24288912162251   -4.62238e-04   1.38974e-04 DIIS
   @DF-RHF iter  13:  -540.24294469640768   -5.55748e-05   4.02062e-05 DIIS
   @DF-RHF iter  14:  -540.24295032818873   -5.63178e-06   8.77015e-06 DIIS
   @DF-RHF iter  15:  -540.24295057188021   -2.43691e-07   2.61614e-06 DIIS
   @DF-RHF iter  16:  -540.24295059423957   -2.23594e-08   1.16104e-06 DIIS
   @DF-RHF iter  17:  -540.24295059853000   -4.29043e-09   2.77820e-07 DIIS
   @DF-RHF iter  18:  -540.24295059882979   -2.99792e-10   9.80573e-08 DIIS
   @DF-RHF iter  19:  -540.24295059887186   -4.20641e-11   2.80734e-08 DIIS
   @DF-RHF iter  20:  -540.24295059887356   -1.70530e-12   6.93919e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.682360     2Ap   -15.666177     3Ap   -15.646584  
       4Ap   -11.474950     5Ap   -11.344871     6Ap    -7.572601  
       7Ap    -5.422096     8Ap    -5.420597     1App   -5.420198  
       9Ap    -2.115774    10Ap    -2.115345     2App   -2.114928  
       3App   -2.113405    11Ap    -2.113383    12Ap    -1.401014  
      13Ap    -1.268807    14Ap    -1.245450    15Ap    -1.023063  
      16Ap    -0.917617    17Ap    -0.855051    18Ap    -0.813499  
      19Ap    -0.748368    20Ap    -0.731312    21Ap    -0.712575  
       4App   -0.711141    22Ap    -0.683387     5App   -0.635054  
      23Ap    -0.623016     6App   -0.502835     7App   -0.466891  
      24Ap    -0.245325    25Ap    -0.237320     8App   -0.235932  

    Virtual:                                                              

      26Ap     0.097269     9App    0.128672    27Ap     0.130204  
      28Ap     0.162527    29Ap     0.179211    30Ap     0.200050  
      10App    0.210368    31Ap     0.224182    32Ap     0.273657  
      33Ap     0.307783    34Ap     0.345807    35Ap     0.440693  
      36Ap     0.444310    37Ap     0.486908    38Ap     0.574011  
      11App    0.575585    39Ap     0.613896    40Ap     0.632150  
      12App    0.651473    41Ap     0.664126    42Ap     0.682637  
      13App    0.694050    43Ap     0.700602    44Ap     0.711493  
      45Ap     0.732998    46Ap     0.749873    14App    0.754200  
      15App    0.758551    47Ap     0.758551    48Ap     0.797211  
      49Ap     0.812648    16App    0.822273    50Ap     0.845500  
      51Ap     0.854226    52Ap     0.864805    53Ap     0.886860  
      17App    0.933674    54Ap     0.968505    18App    0.973897  
      55Ap     1.000330    56Ap     1.048517    19App    1.050050  
      57Ap     1.069945    58Ap     1.179004    59Ap     1.228288  
      60Ap     1.280651    61Ap     1.320410    20App    1.330424  
      21App    1.401368    62Ap     1.427899    22App    1.442458  
      23App    1.506021    24App    1.526335    63Ap     1.531312  
      64Ap     1.555865    65Ap     1.627765    25App    1.716705  
      26App    1.782759    66Ap     1.860162    67Ap     1.934695  
      27App    1.960983    68Ap     1.992959    28App    2.005677  
      69Ap     2.040931    29App    2.072862    70Ap     2.073470  
      71Ap     2.094067    72Ap     2.127072    73Ap     2.150523  
      30App    2.177698    74Ap     2.227667    75Ap     2.229617  
      76Ap     2.283592    77Ap     2.395624    78Ap     2.448821  
      31App    2.532014    79Ap     2.539567    80Ap     2.566430  
      81Ap     2.624614    82Ap     2.686721    32App    2.722847  
      83Ap     2.763086    33App    2.776684    34App    2.812459  
      35App    2.897700    84Ap     2.909429    36App    3.047242  
      37App    3.100074    85Ap     3.178804    38App    3.223264  
      86Ap     3.250097    87Ap     3.286752    88Ap     3.320082  
      89Ap     3.388064    90Ap     3.472810    91Ap     3.537413  
      92Ap     3.543380    93Ap     3.940153    94Ap     4.000898  
      39App   19.293045    95Ap    19.321122    96Ap    19.441036  
      97Ap    56.584019  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24295059887356

   => Energetics <=

    Nuclear Repulsion Energy =            305.2126119245760378
    One-Electron Energy =               -1454.3492704289560606
    Two-Electron Energy =                 608.8937079055064032
    Total Energy =                       -540.2429505988735627


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.433948829490     1.926540472653     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14351  B =      0.00556  C =      0.00536 [cm^-1]
  Rotational constants: A =   4302.30747  B =    166.78039  C =    160.72516 [MHz]
  Nuclear repulsion =  305.212611924576038

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4167537249E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38195707177431   -5.40382e+02   1.34330e-02 
   @DF-RHF iter   1:  -540.53236426202523   -1.50407e-01   4.46079e-04 
   @DF-RHF iter   2:  -540.53398674574294   -1.62248e-03   8.83735e-05 DIIS
   @DF-RHF iter   3:  -540.53413061547462   -1.43870e-04   3.60040e-05 DIIS
   @DF-RHF iter   4:  -540.53415119181943   -2.05763e-05   1.04012e-05 DIIS
   @DF-RHF iter   5:  -540.53415491564499   -3.72383e-06   3.30414e-06 DIIS
   @DF-RHF iter   6:  -540.53415520480996   -2.89165e-07   1.24151e-06 DIIS
   @DF-RHF iter   7:  -540.53415526135609   -5.65461e-08   2.57126e-07 DIIS
   @DF-RHF iter   8:  -540.53415526360573   -2.24964e-09   1.10622e-07 DIIS
   @DF-RHF iter   9:  -540.53415526390722   -3.01497e-10   2.70452e-08 DIIS
   @DF-RHF iter  10:  -540.53415526393235   -2.51248e-11   1.18785e-08 DIIS
   @DF-RHF iter  11:  -540.53415526393496   -2.61480e-12   2.92636e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.677520     2Ap   -15.664307     3Ap   -15.643683  
       4Ap   -11.470106     5Ap   -11.336722     6Ap    -7.591757  
       7Ap    -5.440405     8Ap    -5.439806     1App   -5.439615  
       9Ap    -2.134439    10Ap    -2.134234     2App   -2.134005  
       3App   -2.133313    11Ap    -2.133301    12Ap    -1.411239  
      13Ap    -1.279915    14Ap    -1.257456    15Ap    -1.029999  
      16Ap    -0.921762    17Ap    -0.853034    18Ap    -0.811330  
      19Ap    -0.745296    20Ap    -0.740793    21Ap    -0.718910  
       4App   -0.709618    22Ap    -0.679595     5App   -0.633018  
      23Ap    -0.621477     6App   -0.501241     7App   -0.466159  
      24Ap    -0.260916    25Ap    -0.252634     8App   -0.251229  

    Virtual:                                                              

      26Ap     0.017446    27Ap     0.042819    28Ap     0.065299  
      29Ap     0.083995     9App    0.087262    30Ap     0.087520  
      10App    0.104417    31Ap     0.105126    11App    0.110587  
      32Ap     0.117716    33Ap     0.119944    34Ap     0.147977  
      12App    0.155454    35Ap     0.160072    36Ap     0.166488  
      13App    0.170622    14App    0.201391    37Ap     0.201841  
      38Ap     0.205882    15App    0.211352    39Ap     0.213167  
      40Ap     0.228418    16App    0.236890    41Ap     0.244808  
      42Ap     0.246995    17App    0.250856    43Ap     0.258399  
      44Ap     0.269339    45Ap     0.279145    18App    0.281978  
      46Ap     0.282259    47Ap     0.298577    48Ap     0.305749  
      19App    0.309281    20App    0.314268    49Ap     0.317477  
      50Ap     0.324758    51Ap     0.330842    21App    0.338859  
      52Ap     0.343792    53Ap     0.355559    22App    0.359206  
      54Ap     0.369181    55Ap     0.375370    56Ap     0.388274  
      23App    0.400777    57Ap     0.406709    24App    0.417115  
      58Ap     0.418299    25App    0.428165    59Ap     0.429051  
      60Ap     0.434847    26App    0.451235    61Ap     0.455167  
      62Ap     0.459034    27App    0.464785    63Ap     0.479784  
      64Ap     0.487266    28App    0.492261    65Ap     0.499979  
      66Ap     0.512879    67Ap     0.523115    68Ap     0.530629  
      29App    0.532441    69Ap     0.536479    70Ap     0.541635  
      30App    0.553232    71Ap     0.558719    72Ap     0.569522  
      73Ap     0.572077    31App    0.581860    74Ap     0.589314  
      32App    0.600132    75Ap     0.619565    33App    0.630716  
      76Ap     0.632811    77Ap     0.639479    34App    0.644760  
      78Ap     0.658456    35App    0.667957    79Ap     0.672767  
      80Ap     0.683366    81Ap     0.689742    36App    0.703927  
      82Ap     0.721163    37App    0.731371    83Ap     0.743606  
      38App    0.784238    84Ap     0.789503    85Ap     0.803123  
      86Ap     0.823270    39App    0.841830    87Ap     0.844066  
      88Ap     0.865769    89Ap     0.868918    90Ap     0.880001  
      40App    0.891126    91Ap     0.907498    41App    0.909816  
      92Ap     0.935187    93Ap     0.958232    94Ap     0.982178  
      95Ap     1.013209    96Ap     1.032807    42App    1.037346  
      97Ap     1.043734    98Ap     1.070789    43App    1.074789  
      99Ap     1.086228   100Ap     1.101158    44App    1.110328  
     101Ap     1.133012   102Ap     1.147188   103Ap     1.161401  
      45App    1.168098    46App    1.178973   104Ap     1.191479  
     105Ap     1.195482    47App    1.202707    48App    1.231976  
     106Ap     1.246448   107Ap     1.249781    49App    1.260885  
      50App    1.263092   108Ap     1.263429   109Ap     1.270919  
     110Ap     1.290286    51App    1.290448   111Ap     1.309800  
     112Ap     1.320213    52App    1.320233    53App    1.323001  
     113Ap     1.346018    54App    1.363053    55App    1.402958  
     114Ap     1.403726   115Ap     1.413311   116Ap     1.438633  
     117Ap     1.468982    56App    1.489239   118Ap     1.492613  
     119Ap     1.494378   120Ap     1.531441   121Ap     1.552125  
      57App    1.579742   122Ap     1.592611   123Ap     1.602211  
     124Ap     1.619473    58App    1.626410   125Ap     1.650769  
      59App    1.685194   126Ap     1.692572   127Ap     1.710506  
     128Ap     1.729062   129Ap     1.740099    60App    1.746791  
     130Ap     1.795457    61App    1.812234   131Ap     1.830215  
      62App    1.832268   132Ap     1.841087    63App    1.906141  
     133Ap     1.918182    64App    1.926669   134Ap     1.965091  
      65App    1.974678   135Ap     1.998624    66App    2.012622  
     136Ap     2.041942   137Ap     2.061013   138Ap     2.078514  
     139Ap     2.106025    67App    2.106258   140Ap     2.116099  
     141Ap     2.161417   142Ap     2.186296   143Ap     2.246005  
      68App    2.287192   144Ap     2.382356   145Ap     2.449941  
     146Ap     2.513496   147Ap     2.536855   148Ap     2.587994  
     149Ap     2.657806    69App    2.682955    70App    2.731809  
     150Ap     2.757754    71App    2.809494   151Ap     2.882136  
     152Ap     2.919162   153Ap     2.956318    72App    2.989498  
     154Ap     3.023654   155Ap     3.046963   156Ap     3.077853  
      73App    3.094931   157Ap     3.096594    74App    3.123184  
     158Ap     3.155048   159Ap     3.169635    75App    3.191979  
     160Ap     3.192057    76App    3.245516    77App    3.265571  
     161Ap     3.280945    78App    3.310480   162Ap     3.322338  
     163Ap     3.371637   164Ap     3.397730    79App    3.402890  
     165Ap     3.408853    80App    3.412009    81App    3.423119  
     166Ap     3.433728    82App    3.450530   167Ap     3.457588  
      83App    3.486577   168Ap     3.486983   169Ap     3.541434  
     170Ap     3.547937   171Ap     3.586350    84App    3.588020  
      85App    3.623100   172Ap     3.624218    86App    3.625292  
      87App    3.632950   173Ap     3.641440    88App    3.655715  
     174Ap     3.660391   175Ap     3.671033   176Ap     3.694326  
     177Ap     3.704343    89App    3.721908   178Ap     3.736302  
      90App    3.742842    91App    3.767514   179Ap     3.769591  
     180Ap     3.798802   181Ap     3.827570    92App    3.859226  
     182Ap     3.877386   183Ap     3.918143    93App    3.942511  
     184Ap     3.986714    94App    4.020135   185Ap     4.044299  
     186Ap     4.063466    95App    4.075893    96App    4.133653  
     187Ap     4.161860    97App    4.168016   188Ap     4.173975  
     189Ap     4.223357    98App    4.249726   190Ap     4.256084  
      99App    4.292494   100App    4.320573   191Ap     4.327388  
     192Ap     4.343382   101App    4.344017   102App    4.371950  
     193Ap     4.372299   194Ap     4.409718   103App    4.412293  
     195Ap     4.457596   104App    4.471121   196Ap     4.474679  
     105App    4.504449   197Ap     4.546150   198Ap     4.550890  
     106App    4.561483   199Ap     4.596523   200Ap     4.624787  
     201Ap     4.660351   202Ap     4.690957   203Ap     4.708505  
     204Ap     4.725260   205Ap     4.750865   107App    4.777943  
     206Ap     4.845627   207Ap     4.932039   208Ap     5.000531  
     209Ap     5.020307   210Ap     5.033171   211Ap     5.055792  
     108App    5.092977   109App    5.114646   212Ap     5.120844  
     110App    5.132320   213Ap     5.139498   214Ap     5.150419  
     111App    5.165178   112App    5.219250   113App    5.262182  
     215Ap     5.268725   114App    5.315501   216Ap     5.371227  
     115App    5.382750   217Ap     5.384757   218Ap     5.469189  
     219Ap     5.497874   116App    5.516276   117App    5.522212  
     220Ap     5.575500   221Ap     5.619524   118App    5.638517  
     119App    5.674457   222Ap     5.678036   223Ap     5.686531  
     120App    5.729348   224Ap     5.743940   225Ap     5.799454  
     121App    5.869299   226Ap     5.896999   122App    5.922390  
     227Ap     5.944650   123App    5.958308   124App    5.988823  
     228Ap     5.996977   229Ap     6.075801   230Ap     6.118627  
     125App    6.146341   231Ap     6.166744   126App    6.210036  
     232Ap     6.226199   233Ap     6.272113   234Ap     6.302433  
     235Ap     6.452791   236Ap     6.568630   237Ap     6.729763  
     238Ap     6.862063   239Ap     6.959000   240Ap     7.116812  
     241Ap     7.178787   242Ap     7.254349   243Ap     7.309945  
     244Ap     7.447910   245Ap    24.543937   246Ap    24.842074  
     247Ap    34.148201   248Ap    34.217273   249Ap    34.668374  
     127App   35.373549   250Ap    35.388857   251Ap    35.508429  
     252Ap    43.778851   253Ap   118.865536  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53415526393496

   => Energetics <=

    Nuclear Repulsion Energy =            305.2126119245760378
    One-Electron Energy =               -1454.4558607959670553
    Two-Electron Energy =                 608.7090936074559977
    Total Energy =                       -540.5341552639349629



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:   209.4737      Y:    91.0158      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -216.4234      Y:   -93.5434      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.9497      Y:    -2.5276      Z:     0.0000     Total:     7.3951

  Dipole Moment: [D]
     X:   -17.6644      Y:    -6.4245      Z:     0.0000     Total:    18.7965


*** tstop() called on g5 at Tue Mar 12 15:42:50 2019
Module time:
	user time   =      64.80 seconds =       1.08 minutes
	system time =       0.93 seconds =       0.02 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    2052.31 seconds =      34.21 minutes
	system time =      33.94 seconds =       0.57 minutes
	total time  =        740 seconds =      12.33 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:42:50 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5341552639349629 [Eh]
	 Singles Energy            =      -0.0000000000000540 [Eh]
	 Same-Spin Energy          =      -0.4548146419655033 [Eh]
	 Opposite-Spin Energy      =      -1.1920791092052334 [Eh]
	 Correlation Energy        =      -1.6468937511707906 [Eh]
	 Total Energy              =    -542.1810490151057138 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1516048806551678 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4304949310462800 [Eh]
	 SCS Correlation Energy    =      -1.5820998117015017 [Eh]
	 SCS Total Energy          =    -542.1162550756364453 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:42:55 2019
Module time:
	user time   =      16.25 seconds =       0.27 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2068.56 seconds =      34.48 minutes
	system time =      34.52 seconds =       0.58 minutes
	total time  =        745 seconds =      12.42 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18104901510571)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047584625304        0.000000000000        0.000000000000
        2     -542.181049015106      -83.750172512057      -83.750172512057

   => 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   -83.750173
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 g5
*** at Tue Mar 12 15:42:55 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7747611796E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.93733836279209   -3.09373e+01   2.50574e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -165.25515735622403   -1.34318e+02   2.73409e-01 
   @DF-RHF iter   2:  -290.10672106513152   -1.24852e+02   1.55770e-01 DIIS
   @DF-RHF iter   3:  -295.21126161677353   -5.10454e+00   3.25783e-02 DIIS
   @DF-RHF iter   4:  -296.67776783852338   -1.46651e+00   7.88092e-03 DIIS
   @DF-RHF iter   5:  -296.72375342890638   -4.59856e-02   1.47128e-03 DIIS
   @DF-RHF iter   6:  -296.72640614702914   -2.65272e-03   1.60952e-04 DIIS
   @DF-RHF iter   7:  -296.72647534969121   -6.92027e-05   2.64970e-05 DIIS
   @DF-RHF iter   8:  -296.72647943827968   -4.08859e-06   6.12565e-06 DIIS
   @DF-RHF iter   9:  -296.72647959119098   -1.52911e-07   1.01197e-06 DIIS
   @DF-RHF iter  10:  -296.72647959583014   -4.63916e-09   2.87451e-07 DIIS
   @DF-RHF iter  11:  -296.72647959607406   -2.43915e-10   2.34229e-08 DIIS
   @DF-RHF iter  12:  -296.72647959607696   -2.89901e-12   3.32800e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437024     2Ap    -5.285542     3Ap    -5.285357  
       1App   -5.285293     4Ap    -1.979078     5Ap    -1.979034  
       2App   -1.978975     3App   -1.978773     6Ap    -1.978768  
       7Ap    -0.583796     4App   -0.105359     8Ap    -0.105222  
       9Ap    -0.104395  

    Virtual:                                                              

      10Ap     0.176578    11Ap     0.227669    12Ap     0.273348  
       5App    0.317584    13Ap     0.317780    14Ap     0.333816  
      15Ap     0.404150    16Ap     0.421185    17Ap     0.448311  
       6App    0.492742    18Ap     0.499477    19Ap     0.573967  
      20Ap     0.593718     7App    0.610640    21Ap     0.629948  
      22Ap     0.689022    23Ap     0.696678     8App    0.713306  
      24Ap     0.755910     9App    0.796109    25Ap     0.800300  
      10App    0.824365    26Ap     0.831444    27Ap     0.852018  
      28Ap     0.869383    29Ap     0.877414    11App    0.889735  
      30Ap     0.889909    12App    0.890186    31Ap     0.907403  
      13App    0.955810    32Ap     0.990151    33Ap     1.014826  
      34Ap     1.097345    35Ap     1.132616    36Ap     1.195404  
      37Ap     1.245492    38Ap     1.328929    39Ap     1.373993  
      14App    1.607009    40Ap     1.674651    41Ap     1.745688  
      42Ap     1.804144    43Ap     1.844875    44Ap     1.866826  
      45Ap     1.891877    46Ap     1.951183    15App    2.030620  
      47Ap     2.041182    16App    2.119280    48Ap     2.162411  
      17App    2.182251    49Ap     2.192864    18App    2.235135  
      50Ap     2.263386    19App    2.267679    20App    2.328746  
      51Ap     2.333198    21App    2.377563    52Ap     2.380353  
      53Ap     2.415335    54Ap     2.457914    55Ap     2.474818  
      22App    2.489711    56Ap     2.528192    23App    2.552437  
      57Ap     2.677816    58Ap     2.727243    59Ap     2.757945  
      24App    2.784771    60Ap     2.801368    25App    2.939786  
      61Ap     2.951161    26App    2.957698    62Ap     3.035759  
      63Ap     3.065619    64Ap     3.161600    27App    3.210298  
      65Ap     3.243034    66Ap     3.257758    67Ap     3.309285  
      68Ap     3.353679    69Ap     3.445392    70Ap     3.521432  
      28App    3.535431    71Ap     3.594621    72Ap     3.679124  
      73Ap     3.974631    29App    4.004758    30App    4.040400  
      31App    4.097395    32App    4.137645    33App    4.159751  
      34App    4.219189    35App    4.316599    74Ap     4.344287  
      75Ap     4.395389    76Ap     4.445540    36App    4.445545  
      37App    4.472287    77Ap     4.535448    78Ap     4.697595  
      79Ap     4.857072    80Ap     4.965537    81Ap     5.073395  
      82Ap     5.125979    38App    5.256154    83Ap     5.287817  
      84Ap     5.499232    85Ap     5.924561    86Ap     6.261906  
      87Ap     6.308804    88Ap     6.392608    89Ap     6.433779  
      39App   19.427128    90Ap    19.451995    91Ap    19.530233  
      92Ap    19.575552    93Ap    19.754446    94Ap    26.773168  
      95Ap    26.903706    96Ap    27.015266    97Ap    56.711505  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72647959607696

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2797245080250832
    Two-Electron Energy =                 228.5532449119481271
    Total Energy =                       -296.7264795960769561


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4280323030E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73096874765002   -2.96731e+02   1.19308e-03 
   @DF-RHF iter   1:  -296.74240662934619   -1.14379e-02   1.59251e-04 
   @DF-RHF iter   2:  -296.74344213383421   -1.03550e-03   4.98026e-05 DIIS
   @DF-RHF iter   3:  -296.74358238908070   -1.40255e-04   1.29619e-05 DIIS
   @DF-RHF iter   4:  -296.74358648347163   -4.09439e-06   4.39577e-06 DIIS
   @DF-RHF iter   5:  -296.74358709358444   -6.10113e-07   9.45933e-07 DIIS
   @DF-RHF iter   6:  -296.74358713228594   -3.87015e-08   4.67534e-07 DIIS
   @DF-RHF iter   7:  -296.74358714026300   -7.97706e-09   5.88674e-08 DIIS
   @DF-RHF iter   8:  -296.74358714050044   -2.37435e-10   9.89562e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464618     2Ap    -5.312804     1App   -5.312802  
       3Ap    -5.312801     4Ap    -2.006704     5Ap    -2.006702  
       2App   -2.006702     6Ap    -2.006696     3App   -2.006696  
       7Ap    -0.607691     4App   -0.126093     8Ap    -0.126073  
       9Ap    -0.126046  

    Virtual:                                                              

      10Ap     0.121267    11Ap     0.150301    12Ap     0.180812  
       5App    0.182971    13Ap     0.186608    14Ap     0.189436  
       6App    0.209516    15Ap     0.209779    16Ap     0.230496  
      17Ap     0.243186    18Ap     0.261365     7App    0.268987  
      19Ap     0.280354     8App    0.291404    20Ap     0.296994  
      21Ap     0.312204    22Ap     0.317589    23Ap     0.328190  
       9App    0.330537    10App    0.337957    24Ap     0.345085  
      11App    0.354151    25Ap     0.359967    26Ap     0.372410  
      12App    0.372916    27Ap     0.382291    28Ap     0.389053  
      29Ap     0.396514    30Ap     0.406267    13App    0.424834  
      31Ap     0.428079    14App    0.429315    32Ap     0.430250  
      15App    0.436902    33Ap     0.454613    34Ap     0.465742  
      35Ap     0.476460    16App    0.484387    17App    0.488306  
      36Ap     0.488643    37Ap     0.493236    38Ap     0.502861  
      39Ap     0.533286    18App    0.534342    19App    0.544667  
      40Ap     0.547023    41Ap     0.556713    20App    0.563691  
      42Ap     0.572083    43Ap     0.582796    44Ap     0.589489  
      21App    0.598204    45Ap     0.600074    22App    0.606205  
      46Ap     0.614947    47Ap     0.622018    48Ap     0.650673  
      23App    0.656884    49Ap     0.660991    50Ap     0.666638  
      51Ap     0.677226    24App    0.684159    52Ap     0.687974  
      53Ap     0.701203    25App    0.715884    26App    0.722118  
      54Ap     0.725947    27App    0.727420    55Ap     0.736043  
      56Ap     0.747879    28App    0.758496    57Ap     0.768543  
      29App    0.769253    58Ap     0.771774    59Ap     0.797598  
      60Ap     0.811727    30App    0.811752    31App    0.813286  
      61Ap     0.820714    62Ap     0.835568    63Ap     0.849799  
      64Ap     0.857329    65Ap     0.864065    32App    0.890392  
      66Ap     0.892634    67Ap     0.903514    68Ap     0.908834  
      33App    0.924376    69Ap     0.971964    34App    0.985806  
      70Ap     0.989110    35App    1.011106    71Ap     1.025608  
      72Ap     1.035547    73Ap     1.054209    74Ap     1.074433  
      75Ap     1.126041    76Ap     1.128760    36App    1.137119  
      77Ap     1.143460    78Ap     1.207148    79Ap     1.236087  
      80Ap     1.278440    37App    1.335992    81Ap     1.340920  
      82Ap     1.364333    38App    1.386714    83Ap     1.386774  
      39App    1.389312    84Ap     1.394012    40App    1.396370  
      85Ap     1.415744    41App    1.415999    42App    1.432231  
      86Ap     1.433108    87Ap     1.441492    88Ap     1.454050  
      89Ap     1.458714    43App    1.470762    90Ap     1.486024  
      44App    1.501309    91Ap     1.505810    45App    1.509895  
      92Ap     1.521967    46App    1.543874    93Ap     1.548767  
      94Ap     1.570442    95Ap     1.593831    96Ap     1.598488  
      47App    1.612089    97Ap     1.617634    48App    1.629370  
      98Ap     1.646074    99Ap     1.662361    49App    1.665028  
     100Ap     1.674102   101Ap     1.689199    50App    1.699377  
      51App    1.705919   102Ap     1.713895   103Ap     1.723613  
      52App    1.729854   104Ap     1.738358   105Ap     1.757498  
      53App    1.766694   106Ap     1.792592   107Ap     1.794103  
      54App    1.816140   108Ap     1.830445   109Ap     1.854228  
     110Ap     1.867327   111Ap     1.893700    55App    1.908592  
     112Ap     1.911986   113Ap     1.916572   114Ap     1.939245  
     115Ap     1.960521    56App    1.964729    57App    2.030424  
     116Ap     2.035014    58App    2.035990   117Ap     2.047427  
      59App    2.054712   118Ap     2.086254   119Ap     2.102216  
     120Ap     2.136840   121Ap     2.158053    60App    2.171241  
     122Ap     2.230308   123Ap     2.235247    61App    2.246623  
     124Ap     2.289567    62App    2.290637   125Ap     2.394062  
     126Ap     2.465204    63App    2.475578    64App    2.502814  
     127Ap     2.511360   128Ap     2.537143   129Ap     2.571815  
     130Ap     2.605731   131Ap     2.615446    65App    2.699745  
     132Ap     2.710544    66App    2.778498   133Ap     2.816319  
     134Ap     2.891851   135Ap     2.977529   136Ap     3.006286  
     137Ap     3.154644   138Ap     3.209177   139Ap     3.212076  
     140Ap     3.334443   141Ap     3.369059   142Ap     3.571551  
     143Ap     3.610338    67App    3.719113    68App    3.749345  
     144Ap     3.749703    69App    3.751553   145Ap     3.753778  
      70App    3.768880   146Ap     3.772018   147Ap     3.794814  
      71App    3.798348   148Ap     3.829521    72App    3.844041  
      73App    3.924821   149Ap     3.931783    74App    3.946911  
      75App    3.955202    76App    4.000815   150Ap     4.003652  
     151Ap     4.030221    77App    4.033764    78App    4.114228  
      79App    4.116724   152Ap     4.141954   153Ap     4.143581  
     154Ap     4.168561   155Ap     4.232183   156Ap     4.258186  
      80App    4.271530   157Ap     4.300466   158Ap     4.321213  
      81App    4.339106   159Ap     4.340333   160Ap     4.420138  
      82App    4.420373    83App    4.459006   161Ap     4.475413  
      84App    4.489353   162Ap     4.499158   163Ap     4.543872  
      85App    4.575850   164Ap     4.597873   165Ap     4.650972  
      86App    4.682923   166Ap     4.688146    87App    4.692443  
     167Ap     4.696561    88App    4.721450    89App    4.745387  
     168Ap     4.752380   169Ap     4.777669    90App    4.791552  
      91App    4.798183   170Ap     4.799134   171Ap     4.824031  
     172Ap     4.832965   173Ap     4.873925    92App    4.879746  
      93App    4.886135   174Ap     4.903762    94App    4.929915  
      95App    4.936050   175Ap     4.943188    96App    4.956966  
     176Ap     4.957859    97App    4.969763   177Ap     4.977485  
      98App    4.984617   178Ap     5.002131    99App    5.018265  
     179Ap     5.026821   180Ap     5.057974   181Ap     5.069047  
     182Ap     5.103078   100App    5.108160   101App    5.148884  
     183Ap     5.149189   184Ap     5.170932   185Ap     5.181128  
     102App    5.219550   186Ap     5.253404   187Ap     5.270108  
     188Ap     5.285298   103App    5.325999   189Ap     5.344722  
     190Ap     5.374879   191Ap     5.421991   192Ap     5.481111  
     193Ap     5.512985   104App    5.529264   194Ap     5.549847  
     195Ap     5.582091   196Ap     5.629570   197Ap     5.665696  
     198Ap     5.724955   199Ap     5.832538   200Ap     5.885948  
     201Ap     5.908266   202Ap     5.972903   203Ap     5.997359  
     105App    6.015258   106App    6.131367   204Ap     6.137868  
     205Ap     6.245563   206Ap     6.265689   107App    6.277796  
     108App    6.364579   207Ap     6.402059   109App    6.422553  
     110App    6.511833   111App    6.520014   208Ap     6.523546  
     112App    6.570344   209Ap     6.611470   113App    6.656435  
     210Ap     6.667038   114App    6.813394   211Ap     6.821396  
     212Ap     6.839851   115App    6.845797   213Ap     6.985980  
     214Ap     7.027226   116App    7.107129   215Ap     7.165141  
     216Ap     7.188322   117App    7.257236   118App    7.351470  
     217Ap     7.363559   119App    7.389457   120App    7.432281  
     121App    7.472981   122App    7.478809   218Ap     7.508356  
     123App    7.572760   124App    7.621680   219Ap     7.651496  
     220Ap     7.723685   125App    7.798710   221Ap     7.891136  
     126App    7.935598   222Ap     7.979852   223Ap     8.002899  
     224Ap     8.109216   225Ap     8.151139   226Ap     8.237318  
     227Ap     8.386868   228Ap     8.433801   229Ap     8.746972  
     230Ap     8.771361   231Ap     8.892421   232Ap     8.908574  
     233Ap     9.001592   234Ap     9.479392   235Ap     9.529726  
     236Ap     9.568504   237Ap     9.641579   238Ap     9.875277  
     239Ap     9.893753   240Ap    11.522182   241Ap    11.721274  
     242Ap    14.993151   243Ap    15.054581   244Ap    15.410445  
     127App   35.500200   245Ap    35.513445   246Ap    35.614652  
     247Ap    43.878246   248Ap    67.427787   249Ap    67.603641  
     250Ap    94.751164   251Ap    94.835198   252Ap    95.304056  
     253Ap   118.985613  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358714050044

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423242447057191
    Two-Electron Energy =                 227.8987371042052814
    Total Energy =                       -296.7435871405004377



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:   214.1900      Y:    91.2922      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -222.7589      Y:   -94.9447      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.5690      Y:    -3.6525      Z:     0.0000     Total:     9.3149

  Dipole Moment: [D]
     X:   -21.7802      Y:    -9.2837      Z:     0.0000     Total:    23.6762


*** tstop() called on g5 at Tue Mar 12 15:43:14 2019
Module time:
	user time   =      54.90 seconds =       0.92 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2124.23 seconds =      35.40 minutes
	system time =      35.10 seconds =       0.59 minutes
	total time  =        764 seconds =      12.73 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:43:14 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435871405004377 [Eh]
	 Singles Energy            =      -0.0000000000002409 [Eh]
	 Same-Spin Energy          =      -0.2121156691823533 [Eh]
	 Opposite-Spin Energy      =      -0.3815802491418963 [Eh]
	 Correlation Energy        =      -0.5936959183244905 [Eh]
	 Total Energy              =    -297.3372830588249371 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707052230607844 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4578962989702756 [Eh]
	 SCS Correlation Energy    =      -0.5286015220313010 [Eh]
	 SCS Total Energy          =    -297.2721886625317325 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:43:18 2019
Module time:
	user time   =      11.87 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2136.11 seconds =      35.60 minutes
	system time =      35.47 seconds =       0.59 minutes
	total time  =        768 seconds =      12.80 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33728305882494)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:43:18 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7747611796E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09113391857181   -2.41091e+02   8.20904e-02 
   @DF-RHF iter   1:  -243.22968122713903   -2.13855e+00   1.04192e-02 
   @DF-RHF iter   2:  -243.36115299684062   -1.31472e-01   4.27435e-03 DIIS
   @DF-RHF iter   3:  -243.38505614528540   -2.39031e-02   1.01872e-03 DIIS
   @DF-RHF iter   4:  -243.38732445297146   -2.26831e-03   2.53974e-04 DIIS
   @DF-RHF iter   5:  -243.38747463457503   -1.50182e-04   9.28576e-05 DIIS
   @DF-RHF iter   6:  -243.38749961396607   -2.49794e-05   2.11199e-05 DIIS
   @DF-RHF iter   7:  -243.38750086496822   -1.25100e-06   5.96265e-06 DIIS
   @DF-RHF iter   8:  -243.38750095368746   -8.87192e-08   1.57521e-06 DIIS
   @DF-RHF iter   9:  -243.38750096033925   -6.65179e-09   4.43107e-07 DIIS
   @DF-RHF iter  10:  -243.38750096092286   -5.83611e-10   1.55804e-07 DIIS
   @DF-RHF iter  11:  -243.38750096098892   -6.60521e-11   4.43764e-08 DIIS
   @DF-RHF iter  12:  -243.38750096099557   -6.65068e-12   1.70219e-08 DIIS
   @DF-RHF iter  13:  -243.38750096099642   -8.52651e-13   5.90884e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793837     2Ap   -15.792127     3Ap   -15.792040  
       4Ap   -11.601084     5Ap   -11.447498     6Ap    -1.525451  
       7Ap    -1.389832     8Ap    -1.375717     9Ap    -1.136073  
      10Ap    -1.037862    11Ap    -0.979946    12Ap    -0.940642  
      13Ap    -0.865163    14Ap    -0.861589     1App   -0.827962  
      15Ap    -0.801280     2App   -0.746786    16Ap    -0.727890  
       3App   -0.623833     4App   -0.594407  

    Virtual:                                                              

      17Ap    -0.029107     5App    0.006730    18Ap     0.009818  
      19Ap     0.027107    20Ap     0.042635    21Ap     0.074626  
      22Ap     0.097317    23Ap     0.111351     6App    0.116558  
      24Ap     0.119203     7App    0.145272    25Ap     0.153376  
      26Ap     0.195804    27Ap     0.213493    28Ap     0.262758  
      29Ap     0.315851    30Ap     0.331207    31Ap     0.370017  
       8App    0.470430    32Ap     0.497208    33Ap     0.520680  
       9App    0.533869    34Ap     0.545590    35Ap     0.566324  
      36Ap     0.578260    37Ap     0.697109    38Ap     0.701269  
      10App    0.723507    39Ap     0.724599    40Ap     0.743214  
      41Ap     0.777949    42Ap     0.808458    11App    0.817622  
      12App    0.839190    43Ap     0.856806    44Ap     0.883977  
      45Ap     0.896634    46Ap     0.922057    13App    0.926655  
      47Ap     0.942105    14App    0.956916    48Ap     0.960702  
      15App    0.961249    49Ap     0.976375    50Ap     1.050470  
      16App    1.063168    51Ap     1.086304    52Ap     1.099682  
      53Ap     1.118203    54Ap     1.193343    17App    1.219685  
      55Ap     1.224872    18App    1.289239    19App    1.300608  
      56Ap     1.302162    20App    1.378155    21App    1.398092  
      57Ap     1.406417    58Ap     1.434984    59Ap     1.517213  
      22App    1.618357    23App    1.666596    60Ap     1.744972  
      61Ap     1.794368    24App    1.849572    62Ap     1.882919  
      25App    1.891315    63Ap     1.929732    26App    1.939949  
      64Ap     1.952493    65Ap     1.977480    66Ap     2.007225  
      67Ap     2.018861    27App    2.066021    68Ap     2.096168  
      69Ap     2.106406    70Ap     2.165150    71Ap     2.271633  
      72Ap     2.333649    73Ap     2.421969    28App    2.423635  
      74Ap     2.431665    75Ap     2.508526    76Ap     2.565473  
      29App    2.595351    77Ap     2.638416    30App    2.652952  
      31App    2.686467    32App    2.778291    78Ap     2.802622  
      33App    2.927637    34App    2.972912    79Ap     3.068760  
      35App    3.115653    80Ap     3.138757    81Ap     3.165966  
      82Ap     3.183004    83Ap     3.265329    84Ap     3.345605  
      85Ap     3.399679    86Ap     3.422168    87Ap     3.809560  
      88Ap     3.875137    36App    7.710131    89Ap     7.720706  
      90Ap     7.767404    91Ap     9.179503    37App   10.140529  
      92Ap    10.141330    38App   10.141391    93Ap    10.145183  
      94Ap    10.208863    39App   53.925644    95Ap    53.969841  
      96Ap    54.183737    97Ap   128.425423  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38750096099642

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390229512212045
    Two-Electron Energy =                 266.1084901058974310
    Total Energy =                       -243.3875009609964195


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4280323030E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52191694145952   -2.43522e+02   1.33753e-02 
   @DF-RHF iter   1:  -243.66290808273908   -1.40991e-01   4.22699e-04 
   @DF-RHF iter   2:  -243.66384221134146   -9.34129e-04   7.48535e-05 DIIS
   @DF-RHF iter   3:  -243.66390570296565   -6.34916e-05   2.75757e-05 DIIS
   @DF-RHF iter   4:  -243.66391514924609   -9.44628e-06   7.07736e-06 DIIS
   @DF-RHF iter   5:  -243.66391610552552   -9.56279e-07   1.82660e-06 DIIS
   @DF-RHF iter   6:  -243.66391615701815   -5.14926e-08   6.79243e-07 DIIS
   @DF-RHF iter   7:  -243.66391616571195   -8.69380e-09   1.36047e-07 DIIS
   @DF-RHF iter   8:  -243.66391616605671   -3.44755e-10   5.53234e-08 DIIS
   @DF-RHF iter   9:  -243.66391616611386   -5.71561e-11   1.33834e-08 DIIS
   @DF-RHF iter  10:  -243.66391616611975   -5.88329e-12   5.26057e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789435     3Ap   -15.787260  
       4Ap   -11.595729     5Ap   -11.440119     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938350  
      13Ap    -0.861703    14Ap    -0.858980     1App   -0.826240  
      15Ap    -0.797593     2App   -0.745551    16Ap    -0.727186  
       3App   -0.622282     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084521    18Ap    -0.059573    19Ap    -0.056252  
       5App   -0.045564    20Ap    -0.033961    21Ap    -0.029097  
      22Ap    -0.010682     6App   -0.010071    23Ap    -0.007185  
      24Ap     0.008007     7App    0.018701    25Ap     0.032373  
      26Ap     0.043452     8App    0.047238    27Ap     0.054179  
       9App    0.062880    28Ap     0.065084    10App    0.072337  
      29Ap     0.075843    30Ap     0.087950    11App    0.091579  
      31Ap     0.098523    12App    0.115159    32Ap     0.119318  
      33Ap     0.122212    13App    0.125420    34Ap     0.130466  
      35Ap     0.135067    14App    0.143010    36Ap     0.154277  
      37Ap     0.161230    38Ap     0.170559    39Ap     0.176211  
      15App    0.180487    40Ap     0.184734    16App    0.188825  
      17App    0.199087    41Ap     0.204066    42Ap     0.211919  
      43Ap     0.217556    44Ap     0.227370    18App    0.234560  
      45Ap     0.237923    46Ap     0.242611    19App    0.258987  
      47Ap     0.262397    48Ap     0.269945    49Ap     0.274959  
      50Ap     0.292602    20App    0.294765    51Ap     0.300462  
      21App    0.314373    52Ap     0.315989    53Ap     0.328949  
      22App    0.330372    23App    0.342546    54Ap     0.348492  
      55Ap     0.357713    56Ap     0.369182    57Ap     0.373390  
      24App    0.386314    58Ap     0.401461    59Ap     0.408081  
      60Ap     0.417842    25App    0.421519    61Ap     0.423073  
      62Ap     0.428438    63Ap     0.432479    26App    0.441630  
      64Ap     0.454858    65Ap     0.458550    66Ap     0.476459  
      27App    0.478992    67Ap     0.509839    68Ap     0.524874  
      69Ap     0.530880    28App    0.537210    29App    0.539371  
      30App    0.558599    70Ap     0.563622    71Ap     0.575343  
      31App    0.584759    72Ap     0.587413    32App    0.597233  
      33App    0.605205    73Ap     0.614214    74Ap     0.624494  
      34App    0.628967    75Ap     0.642043    76Ap     0.657164  
      77Ap     0.665796    35App    0.669223    78Ap     0.698992  
      79Ap     0.701582    80Ap     0.736043    36App    0.738430  
      81Ap     0.748154    82Ap     0.757300    83Ap     0.764680  
      84Ap     0.769912    37App    0.771866    38App    0.793619  
      85Ap     0.794133    86Ap     0.823616    87Ap     0.839180  
      88Ap     0.870369    89Ap     0.887265    90Ap     0.919506  
      39App    0.927932    91Ap     0.956946    92Ap     0.959065  
      40App    0.963975    93Ap     0.980763    41App    0.984428  
      94Ap     1.005075    95Ap     1.019752    96Ap     1.025678  
      97Ap     1.050679    42App    1.056218    43App    1.065486  
      98Ap     1.078545    44App    1.089728    45App    1.114145  
      99Ap     1.128803   100Ap     1.134778    46App    1.172436  
     101Ap     1.177446    47App    1.206013   102Ap     1.208333  
     103Ap     1.240145    48App    1.244257   104Ap     1.254770  
     105Ap     1.289503    49App    1.290137   106Ap     1.304881  
     107Ap     1.338991    50App    1.372304   108Ap     1.380752  
     109Ap     1.389172   110Ap     1.412803   111Ap     1.437936  
     112Ap     1.466929   113Ap     1.496547    51App    1.506961  
     114Ap     1.520504    52App    1.563034   115Ap     1.568992  
     116Ap     1.598557   117Ap     1.619512   118Ap     1.634431  
      53App    1.639824   119Ap     1.680107    54App    1.684680  
      55App    1.715435   120Ap     1.731832   121Ap     1.841436  
      56App    1.841481    57App    1.849874    58App    1.854194  
     122Ap     1.855489    59App    1.859430   123Ap     1.866757  
     124Ap     1.886875    60App    1.892872    61App    1.911857  
     125Ap     1.911991   126Ap     1.928529   127Ap     1.942191  
     128Ap     1.948942   129Ap     1.955878    62App    1.981500  
     130Ap     1.993130   131Ap     2.004184   132Ap     2.035477  
     133Ap     2.055632   134Ap     2.113960    63App    2.174701  
      64App    2.189385   135Ap     2.198438    65App    2.202854  
     136Ap     2.243344   137Ap     2.275111   138Ap     2.293173  
     139Ap     2.350753   140Ap     2.403099   141Ap     2.413887  
     142Ap     2.467555   143Ap     2.535375    66App    2.558814  
      67App    2.605288   144Ap     2.644260    68App    2.690753  
     145Ap     2.769344   146Ap     2.803564   147Ap     2.839041  
      69App    2.884260   148Ap     2.904516   149Ap     2.938438  
     150Ap     2.952225   151Ap     2.976194    70App    2.992038  
      71App    3.006071   152Ap     3.038568   153Ap     3.047685  
     154Ap     3.065575    72App    3.066332    73App    3.139305  
      74App    3.158191   155Ap     3.162704    75App    3.186555  
     156Ap     3.207948   157Ap     3.249338   158Ap     3.278463  
      76App    3.281543   159Ap     3.284542    77App    3.296367  
      78App    3.299418   160Ap     3.318209    79App    3.326208  
     161Ap     3.341376    80App    3.357667   162Ap     3.369742  
     163Ap     3.421222   164Ap     3.436933   165Ap     3.464606  
      81App    3.486806    82App    3.523964   166Ap     3.552690  
     167Ap     3.573430   168Ap     3.589310    83App    3.590521  
      84App    3.630786   169Ap     3.640442    85App    3.658417  
     170Ap     3.665419   171Ap     3.700652    86App    3.735483  
     172Ap     3.747200   173Ap     3.802515    87App    3.823144  
     174Ap     3.877631    88App    3.902449   175Ap     3.931637  
      89App    3.933499   176Ap     3.944756    90App    4.019927  
     177Ap     4.033690    91App    4.042728   178Ap     4.053641  
     179Ap     4.100137    92App    4.124619   180Ap     4.133867  
      93App    4.180100   181Ap     4.191136    94App    4.206344  
      95App    4.217009   182Ap     4.222544   183Ap     4.234062  
      96App    4.239057   184Ap     4.254842   185Ap     4.287083  
      97App    4.288787   186Ap     4.320045    98App    4.347787  
     187Ap     4.358065    99App    4.388627   188Ap     4.429355  
     189Ap     4.435424   100App    4.455031   190Ap     4.473587  
     191Ap     4.508210   192Ap     4.534787   193Ap     4.567178  
     194Ap     4.586263   195Ap     4.605460   196Ap     4.632778  
     101App    4.671169   197Ap     4.717071   198Ap     4.828008  
     199Ap     4.876177   200Ap     4.918532   201Ap     4.944851  
     202Ap     4.969182   102App    4.977206   103App    4.981200  
     203Ap     4.996194   104App    5.016017   204Ap     5.029118  
     105App    5.043854   106App    5.082271   205Ap     5.125122  
     107App    5.143409   108App    5.202185   206Ap     5.250450  
     109App    5.271240   207Ap     5.273918   208Ap     5.337205  
     209Ap     5.386640   110App    5.395223   111App    5.400987  
     210Ap     5.458694   211Ap     5.500272   112App    5.515957  
     212Ap     5.557105   213Ap     5.566832   113App    5.571220  
     114App    5.611512   214Ap     5.634067   215Ap     5.677454  
     115App    5.745114   216Ap     5.780610   116App    5.795857  
     217Ap     5.821075   117App    5.851363   118App    5.866830  
     218Ap     5.886793   219Ap     5.943578   220Ap     5.988267  
     119App    6.012921   221Ap     6.039446   120App    6.085641  
     222Ap     6.108883   223Ap     6.150577   224Ap     6.177171  
     225Ap     6.322383   226Ap     6.442476   227Ap     6.601437  
     228Ap     6.740102   229Ap     6.826068   230Ap     6.977505  
     231Ap     7.051727   232Ap     7.133427   233Ap     7.170446  
     234Ap     7.319884   121App   10.019187   235Ap    10.036409  
     122App   10.075061   236Ap    10.075479   123App   10.076039  
     237Ap    10.082705   124App   10.087791   238Ap    10.100007  
     239Ap    10.106830   240Ap    10.190192   125App   12.554034  
     241Ap    12.561657   126App   12.568753   242Ap    12.614339  
     243Ap    12.659492   244Ap    17.037385   245Ap    24.418496  
     246Ap    24.737720   247Ap    34.028561   248Ap    34.082901  
     249Ap    34.541222   127App   84.010217   250Ap    84.025699  
     251Ap    84.142103   252Ap    88.243765   253Ap   289.002969  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391616611975

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987611092640236
    Two-Electron Energy =                 266.3918130588169220
    Total Energy =                       -243.6639161661197477



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:43:38 2019
Module time:
	user time   =      59.77 seconds =       1.00 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    2195.91 seconds =      36.60 minutes
	system time =      36.26 seconds =       0.60 minutes
	total time  =        788 seconds =      13.13 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:43:38 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639161661197477 [Eh]
	 Singles Energy            =      -0.0000000000001110 [Eh]
	 Same-Spin Energy          =      -0.2392991496586041 [Eh]
	 Opposite-Spin Energy      =      -0.8068043002309000 [Eh]
	 Correlation Energy        =      -1.0461034498896151 [Eh]
	 Total Energy              =    -244.7100196160093617 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797663832195347 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681651602770800 [Eh]
	 SCS Correlation Energy    =      -1.0479315434967258 [Eh]
	 SCS Total Energy          =    -244.7118477096164781 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:43:42 2019
Module time:
	user time   =      13.12 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2209.04 seconds =      36.82 minutes
	system time =      36.75 seconds =       0.61 minutes
	total time  =        792 seconds =      13.20 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71001961600936)

   ==> 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 g5
*** at Tue Mar 12 15:43:42 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =  302.987379206152639

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7747611796E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.38837971847784   -2.88388e+02   2.59387e-01 
   @DF-RHF iter   1:  -427.55046682960403   -1.39162e+02   2.50398e-01 
   @DF-RHF iter   2:  -416.38455478218657    1.11659e+01   2.05013e-01 DIIS
   @DF-RHF iter   3:  -495.17923270542099   -7.87947e+01   1.36187e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.23730986618881    3.09419e+01   1.01290e-01 DIIS
   @DF-RHF iter   5:  -515.02504891731030   -5.07877e+01   8.77810e-02 DIIS
   @DF-RHF iter   6:  -521.72727438351865   -6.70223e+00   6.32496e-02 DIIS
   @DF-RHF iter   7:  -539.54062026897907   -1.78133e+01   2.06831e-02 DIIS
   @DF-RHF iter   8:  -540.18327587235865   -6.42656e-01   6.04159e-03 DIIS
   @DF-RHF iter   9:  -540.23231042672285   -4.90346e-02   1.65312e-03 DIIS
   @DF-RHF iter  10:  -540.23845293502484   -6.14251e-03   8.28149e-04 DIIS
   @DF-RHF iter  11:  -540.24032743365933   -1.87450e-03   2.49586e-04 DIIS
   @DF-RHF iter  12:  -540.24056777556643   -2.40342e-04   9.45170e-05 DIIS
   @DF-RHF iter  13:  -540.24060794146112   -4.01659e-05   4.15609e-05 DIIS
   @DF-RHF iter  14:  -540.24061245825419   -4.51679e-06   2.29865e-05 DIIS
   @DF-RHF iter  15:  -540.24061336867715   -9.10423e-07   8.05995e-06 DIIS
   @DF-RHF iter  16:  -540.24061353803086   -1.69354e-07   1.95978e-06 DIIS
   @DF-RHF iter  17:  -540.24061355070705   -1.26762e-08   6.99652e-07 DIIS
   @DF-RHF iter  18:  -540.24061355185484   -1.14778e-09   2.08444e-07 DIIS
   @DF-RHF iter  19:  -540.24061355205708   -2.02249e-10   4.51633e-08 DIIS
   @DF-RHF iter  20:  -540.24061355206425   -7.16227e-12   1.23922e-08 DIIS
   @DF-RHF iter  21:  -540.24061355206470   -4.54747e-13   3.79718e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.684805     2Ap   -15.668982     3Ap   -15.650851  
       4Ap   -11.477980     5Ap   -11.346683     6Ap    -7.569637  
       7Ap    -5.419120     8Ap    -5.417613     1App   -5.417252  
       9Ap    -2.112776    10Ap    -2.112341     2App   -2.111966  
       3App   -2.110424    11Ap    -2.110406    12Ap    -1.403879  
      13Ap    -1.271382    14Ap    -1.248787    15Ap    -1.025324  
      16Ap    -0.920229    17Ap    -0.857819    18Ap    -0.816551  
      19Ap    -0.750878    20Ap    -0.731606     4App   -0.713550  
      21Ap    -0.712330    22Ap    -0.685932     5App   -0.637385  
      23Ap    -0.624897     6App   -0.505570     7App   -0.470021  
      24Ap    -0.241603    25Ap    -0.234211     8App   -0.232983  

    Virtual:                                                              

      26Ap     0.095359     9App    0.125929    27Ap     0.128287  
      28Ap     0.160313    29Ap     0.176943    30Ap     0.197345  
      10App    0.208749    31Ap     0.221898    32Ap     0.267933  
      33Ap     0.304401    34Ap     0.342195    35Ap     0.438007  
      36Ap     0.441602    37Ap     0.484446    38Ap     0.573673  
      11App    0.573744    39Ap     0.611522    40Ap     0.629968  
      12App    0.649210    41Ap     0.661736    42Ap     0.679986  
      13App    0.696775    43Ap     0.701309    44Ap     0.714624  
      45Ap     0.731473    46Ap     0.752527    14App    0.757766  
      47Ap     0.761473    15App    0.761551    48Ap     0.795458  
      49Ap     0.810518    16App    0.820576    50Ap     0.833544  
      51Ap     0.846845    52Ap     0.861107    53Ap     0.884000  
      17App    0.931154    54Ap     0.965942    18App    0.970142  
      55Ap     0.996006    56Ap     1.045296    19App    1.047174  
      57Ap     1.065151    58Ap     1.171939    59Ap     1.225082  
      60Ap     1.270153    61Ap     1.317278    20App    1.328310  
      21App    1.399119    62Ap     1.424432    22App    1.438486  
      23App    1.502902    24App    1.523114    63Ap     1.528426  
      64Ap     1.552703    65Ap     1.625259    25App    1.715068  
      26App    1.780421    66Ap     1.857795    67Ap     1.929527  
      27App    1.958823    68Ap     1.990733    28App    2.003284  
      69Ap     2.038578    29App    2.069451    70Ap     2.070556  
      71Ap     2.091423    72Ap     2.124335    73Ap     2.144813  
      30App    2.175477    74Ap     2.222590    75Ap     2.226654  
      76Ap     2.281043    77Ap     2.392798    78Ap     2.446494  
      31App    2.530006    79Ap     2.537205    80Ap     2.562846  
      81Ap     2.622078    82Ap     2.683658    32App    2.719843  
      83Ap     2.759957    33App    2.773916    34App    2.809175  
      35App    2.895074    84Ap     2.907293    36App    3.044532  
      37App    3.096997    85Ap     3.176530    38App    3.221174  
      86Ap     3.247835    87Ap     3.284038    88Ap     3.316296  
      89Ap     3.384827    90Ap     3.469562    91Ap     3.532731  
      92Ap     3.540136    93Ap     3.937048    94Ap     3.997641  
      39App   19.295526    95Ap    19.320634    96Ap    19.440399  
      97Ap    56.579029  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24061355206470

   => Energetics <=

    Nuclear Repulsion Energy =            302.9873792061526387
    One-Electron Energy =               -1449.8644352022445219
    Two-Electron Energy =                 606.6364424440272387
    Total Energy =                       -540.2406135520647013


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.533777609115     1.932389810962     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14305  B =      0.00536  C =      0.00517 [cm^-1]
  Rotational constants: A =   4288.49114  B =    160.62634  C =    154.98421 [MHz]
  Nuclear repulsion =  302.987379206152639

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4280323030E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37963144445223   -5.40380e+02   1.34313e-02 
   @DF-RHF iter   1:  -540.53019278415161   -1.50561e-01   4.46562e-04 
   @DF-RHF iter   2:  -540.53183283184626   -1.64005e-03   8.85333e-05 DIIS
   @DF-RHF iter   3:  -540.53197887348961   -1.46042e-04   3.62138e-05 DIIS
   @DF-RHF iter   4:  -540.53199968185459   -2.08084e-05   1.04305e-05 DIIS
   @DF-RHF iter   5:  -540.53200348012592   -3.79827e-06   3.30470e-06 DIIS
   @DF-RHF iter   6:  -540.53200377829899   -2.98173e-07   1.25503e-06 DIIS
   @DF-RHF iter   7:  -540.53200383801197   -5.97130e-08   2.60355e-07 DIIS
   @DF-RHF iter   8:  -540.53200384039792   -2.38595e-09   1.11399e-07 DIIS
   @DF-RHF iter   9:  -540.53200384070465   -3.06727e-10   2.67498e-08 DIIS
   @DF-RHF iter  10:  -540.53200384072841   -2.37605e-11   1.18013e-08 DIIS
   @DF-RHF iter  11:  -540.53200384073068   -2.27374e-12   2.90283e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.679936     2Ap   -15.667016     3Ap   -15.647836  
       4Ap   -11.473080     5Ap   -11.338515     6Ap    -7.589391  
       7Ap    -5.438055     8Ap    -5.437417     1App   -5.437241  
       9Ap    -2.132075    10Ap    -2.131859     2App   -2.131649  
       3App   -2.130915    11Ap    -2.130905    12Ap    -1.414045  
      13Ap    -1.282426    14Ap    -1.260741    15Ap    -1.032212  
      16Ap    -0.924337    17Ap    -0.855736    18Ap    -0.814340  
      19Ap    -0.747742    20Ap    -0.738206    21Ap    -0.722007  
       4App   -0.711980    22Ap    -0.682087     5App   -0.635343  
      23Ap    -0.623338     6App   -0.503954     7App   -0.469196  
      24Ap    -0.257637    25Ap    -0.249936     8App   -0.248699  

    Virtual:                                                              

      26Ap     0.016038    27Ap     0.041629    28Ap     0.063833  
      29Ap     0.083289    30Ap     0.086394     9App    0.087233  
      10App    0.102824    31Ap     0.106577    11App    0.109211  
      32Ap     0.116475    33Ap     0.118922    34Ap     0.146590  
      12App    0.154123    35Ap     0.159100    36Ap     0.164540  
      13App    0.168590    14App    0.200088    37Ap     0.200740  
      38Ap     0.204196    15App    0.210499    39Ap     0.211709  
      40Ap     0.226104    16App    0.236327    41Ap     0.241759  
      42Ap     0.246664    17App    0.249608    43Ap     0.256916  
      44Ap     0.267770    45Ap     0.277460    46Ap     0.280195  
      18App    0.280394    47Ap     0.297211    48Ap     0.304249  
      19App    0.307233    20App    0.311733    49Ap     0.315854  
      50Ap     0.323756    51Ap     0.329260    21App    0.336927  
      52Ap     0.341822    53Ap     0.353597    22App    0.357093  
      54Ap     0.365783    55Ap     0.373775    56Ap     0.386298  
      23App    0.398649    57Ap     0.404909    24App    0.415470  
      58Ap     0.417737    25App    0.426436    59Ap     0.426843  
      60Ap     0.433983    26App    0.448654    61Ap     0.453616  
      62Ap     0.458068    27App    0.465759    63Ap     0.478037  
      64Ap     0.485431    28App    0.490589    65Ap     0.499182  
      66Ap     0.510069    67Ap     0.521022    68Ap     0.528908  
      29App    0.530629    69Ap     0.535391    70Ap     0.537893  
      30App    0.550930    71Ap     0.556758    72Ap     0.567956  
      73Ap     0.570009    31App    0.581130    74Ap     0.586767  
      32App    0.602339    75Ap     0.619317    33App    0.626808  
      76Ap     0.633184    77Ap     0.636497    34App    0.642828  
      78Ap     0.653157    35App    0.664030    79Ap     0.666838  
      80Ap     0.680051    81Ap     0.688449    36App    0.700224  
      82Ap     0.718860    37App    0.729040    83Ap     0.741221  
      38App    0.778943    84Ap     0.783919    85Ap     0.800778  
      86Ap     0.818673    87Ap     0.839472    39App    0.839738  
      88Ap     0.862770    89Ap     0.866693    90Ap     0.878232  
      40App    0.887698    91Ap     0.905071    41App    0.906690  
      92Ap     0.931785    93Ap     0.955894    94Ap     0.979466  
      95Ap     1.010468    96Ap     1.018381    42App    1.035282  
      97Ap     1.039187    98Ap     1.068159    43App    1.072487  
      99Ap     1.081145   100Ap     1.097673    44App    1.107440  
     101Ap     1.128269   102Ap     1.143481   103Ap     1.159874  
      45App    1.166171    46App    1.176671   104Ap     1.186892  
     105Ap     1.190265    47App    1.200609    48App    1.230332  
     106Ap     1.245293    49App    1.262940   107Ap     1.263099  
      50App    1.265102   108Ap     1.268451   109Ap     1.279191  
      51App    1.288356   110Ap     1.290834   111Ap     1.308635  
      52App    1.316828   112Ap     1.318163    53App    1.318480  
     113Ap     1.345358    54App    1.359744   114Ap     1.398275  
      55App    1.400644   115Ap     1.409659   116Ap     1.430769  
     117Ap     1.462465    56App    1.486850   118Ap     1.489629  
     119Ap     1.490870   120Ap     1.528380   121Ap     1.549329  
      57App    1.581823   122Ap     1.591383   123Ap     1.596436  
     124Ap     1.614542    58App    1.623845   125Ap     1.648962  
      59App    1.682209   126Ap     1.688235   127Ap     1.706689  
     128Ap     1.726181   129Ap     1.738008    60App    1.744763  
     130Ap     1.792921   131Ap     1.803536    61App    1.809131  
      62App    1.829249   132Ap     1.836195    63App    1.908377  
     133Ap     1.918590    64App    1.925564   134Ap     1.961124  
      65App    1.971623   135Ap     1.995198    66App    2.009647  
     136Ap     2.039607   137Ap     2.050201   138Ap     2.071293  
     139Ap     2.102754    67App    2.102933   140Ap     2.113292  
     141Ap     2.154954   142Ap     2.178251   143Ap     2.240304  
      68App    2.284999   144Ap     2.379208   145Ap     2.444132  
     146Ap     2.509854   147Ap     2.533876   148Ap     2.583781  
     149Ap     2.654924    69App    2.678992    70App    2.727778  
     150Ap     2.754900    71App    2.806792   151Ap     2.878300  
     152Ap     2.916495   153Ap     2.952885    72App    2.987503  
     154Ap     3.018430   155Ap     3.043791   156Ap     3.069325  
      73App    3.093152   157Ap     3.094140    74App    3.120323  
     158Ap     3.151134   159Ap     3.165963   160Ap     3.186588  
      75App    3.188611    76App    3.243467    77App    3.263518  
     161Ap     3.277705    78App    3.307616   162Ap     3.319739  
     163Ap     3.367629   164Ap     3.394730    79App    3.400407  
     165Ap     3.405742    80App    3.409629    81App    3.420134  
     166Ap     3.431929    82App    3.447477   167Ap     3.456072  
      83App    3.482654   168Ap     3.485321   169Ap     3.538711  
     170Ap     3.547276   171Ap     3.584080    84App    3.586306  
      85App    3.625502   172Ap     3.626355    86App    3.627122  
      87App    3.632821   173Ap     3.641023    88App    3.652647  
     174Ap     3.659359   175Ap     3.671035   176Ap     3.691206  
     177Ap     3.700033    89App    3.717764   178Ap     3.723527  
      90App    3.740446    91App    3.765328   179Ap     3.765632  
     180Ap     3.789027   181Ap     3.819332    92App    3.856532  
     182Ap     3.870347   183Ap     3.913697    93App    3.939921  
     184Ap     3.984514    94App    4.017365   185Ap     4.041422  
     186Ap     4.060446    95App    4.071893    96App    4.131264  
     187Ap     4.157195    97App    4.165033   188Ap     4.170519  
     189Ap     4.220467    98App    4.246999   190Ap     4.252695  
      99App    4.290178   100App    4.318229   191Ap     4.324319  
     192Ap     4.341280   101App    4.341487   102App    4.368194  
     193Ap     4.368720   194Ap     4.405668   103App    4.409485  
     195Ap     4.452460   104App    4.467792   196Ap     4.471802  
     105App    4.501880   197Ap     4.543453   198Ap     4.548155  
     106App    4.559425   199Ap     4.593079   200Ap     4.621793  
     201Ap     4.656573   202Ap     4.687915   203Ap     4.704665  
     204Ap     4.722034   205Ap     4.747638   107App    4.775970  
     206Ap     4.841258   207Ap     4.925756   208Ap     4.987826  
     209Ap     5.006899   210Ap     5.029225   211Ap     5.052612  
     108App    5.090536   109App    5.110610   212Ap     5.117523  
     213Ap     5.125560   110App    5.129667   214Ap     5.146784  
     111App    5.162217   112App    5.215041   113App    5.259296  
     215Ap     5.259844   114App    5.313187   216Ap     5.367507  
     115App    5.380519   217Ap     5.382038   218Ap     5.465176  
     219Ap     5.495460   116App    5.513658   117App    5.518992  
     220Ap     5.572875   221Ap     5.616513   118App    5.635789  
     119App    5.672623   222Ap     5.675115   223Ap     5.683527  
     120App    5.726692   224Ap     5.741606   225Ap     5.796423  
     121App    5.866456   226Ap     5.894247   122App    5.919225  
     227Ap     5.941589   123App    5.956229   124App    5.986009  
     228Ap     5.994666   229Ap     6.072333   230Ap     6.114958  
     125App    6.143072   231Ap     6.163210   126App    6.207047  
     232Ap     6.223590   233Ap     6.269118   234Ap     6.298551  
     235Ap     6.448411   236Ap     6.565674   237Ap     6.726559  
     238Ap     6.858585   239Ap     6.953520   240Ap     7.110527  
     241Ap     7.175335   242Ap     7.251130   243Ap     7.302282  
     244Ap     7.444566   245Ap    24.540409   246Ap    24.840038  
     247Ap    34.144618   248Ap    34.213053   249Ap    34.665000  
     127App   35.375688   250Ap    35.388874   251Ap    35.490069  
     252Ap    43.753702   253Ap   118.860820  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53200384073068

   => Energetics <=

    Nuclear Repulsion Energy =            302.9873792061526387
    One-Electron Energy =               -1449.9590622719820203
    Two-Electron Energy =                 606.4396792250987573
    Total Energy =                       -540.5320038407306811



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:   214.1899      Y:    91.2922      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -221.3631      Y:   -93.8537      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.1732      Y:    -2.5615      Z:     0.0000     Total:     7.6168

  Dipole Moment: [D]
     X:   -18.2324      Y:    -6.5106      Z:     0.0000     Total:    19.3600


*** tstop() called on g5 at Tue Mar 12 15:44:02 2019
Module time:
	user time   =      64.84 seconds =       1.08 minutes
	system time =       0.87 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    2273.90 seconds =      37.90 minutes
	system time =      37.62 seconds =       0.63 minutes
	total time  =        812 seconds =      13.53 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:44:02 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5320038407306811 [Eh]
	 Singles Energy            =      -0.0000000000000522 [Eh]
	 Same-Spin Energy          =      -0.4543545593377305 [Eh]
	 Opposite-Spin Energy      =      -1.1914847280320311 [Eh]
	 Correlation Energy        =      -1.6458392873698138 [Eh]
	 Total Energy              =    -542.1778431281004487 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1514515197792435 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4297816736384372 [Eh]
	 SCS Correlation Energy    =      -1.5812331934177328 [Eh]
	 SCS Total Energy          =    -542.1132370341483693 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:44:07 2019
Module time:
	user time   =      16.29 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2290.20 seconds =      38.17 minutes
	system time =      38.19 seconds =       0.64 minutes
	total time  =        817 seconds =      13.62 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17784312810045)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047302674834        0.000000000000        0.000000000000
        2     -542.177843128100      -81.915374558797      -81.915374558797

   => 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   -81.915375
Molecule: Setting geometry variable R to 3.000000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:44:07 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7755246916E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96977546045593   -3.09698e+01   2.52206e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -164.65334381731097   -1.33684e+02   2.74943e-01 
   @DF-RHF iter   2:  -290.11242725834785   -1.25459e+02   1.54781e-01 DIIS
   @DF-RHF iter   3:  -295.20485049753057   -5.09242e+00   3.22147e-02 DIIS
   @DF-RHF iter   4:  -296.67733385396309   -1.47248e+00   7.91301e-03 DIIS
   @DF-RHF iter   5:  -296.72367037594137   -4.63365e-02   1.46401e-03 DIIS
   @DF-RHF iter   6:  -296.72636392298818   -2.69355e-03   1.59911e-04 DIIS
   @DF-RHF iter   7:  -296.72643323196615   -6.93090e-05   2.69988e-05 DIIS
   @DF-RHF iter   8:  -296.72643735770708   -4.12574e-06   6.25336e-06 DIIS
   @DF-RHF iter   9:  -296.72643751546337   -1.57756e-07   1.06647e-06 DIIS
   @DF-RHF iter  10:  -296.72643752041614   -4.95277e-09   2.87951e-07 DIIS
   @DF-RHF iter  11:  -296.72643752064971   -2.33570e-10   2.26594e-08 DIIS
   @DF-RHF iter  12:  -296.72643752065238   -2.67164e-12   3.18397e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436920     2Ap    -5.285440     3Ap    -5.285250  
       1App   -5.285191     4Ap    -1.978975     5Ap    -1.978929  
       2App   -1.978874     3App   -1.978668     6Ap    -1.978663  
       7Ap    -0.583709     4App   -0.105273     8Ap    -0.105147  
       9Ap    -0.104327  

    Virtual:                                                              

      10Ap     0.175226    11Ap     0.226241    12Ap     0.270964  
      13Ap     0.315847     5App    0.316558    14Ap     0.331960  
      15Ap     0.401886    16Ap     0.418460    17Ap     0.445391  
       6App    0.490633    18Ap     0.497004    19Ap     0.572264  
      20Ap     0.590200     7App    0.609258    21Ap     0.628336  
      22Ap     0.687190    23Ap     0.693848     8App    0.711391  
      24Ap     0.752557     9App    0.794202    25Ap     0.797598  
      10App    0.823815    26Ap     0.831054    27Ap     0.850510  
      28Ap     0.870084    29Ap     0.874726    11App    0.889825  
      30Ap     0.889899    12App    0.890263    31Ap     0.903810  
      13App    0.953347    32Ap     0.977815    33Ap     1.011308  
      34Ap     1.093087    35Ap     1.124998    36Ap     1.191185  
      37Ap     1.236450    38Ap     1.326531    39Ap     1.372086  
      14App    1.605918    40Ap     1.673102    41Ap     1.744284  
      42Ap     1.801554    43Ap     1.842033    44Ap     1.863378  
      45Ap     1.885976    46Ap     1.949390    15App    2.029315  
      47Ap     2.038884    16App    2.118034    48Ap     2.160297  
      17App    2.178305    49Ap     2.190615    18App    2.233913  
      50Ap     2.262002    19App    2.266609    20App    2.326068  
      51Ap     2.328808    21App    2.375365    52Ap     2.377415  
      53Ap     2.413646    54Ap     2.454958    55Ap     2.471663  
      22App    2.487581    56Ap     2.525635    23App    2.549984  
      57Ap     2.675746    58Ap     2.725110    59Ap     2.755102  
      24App    2.782452    60Ap     2.799379    25App    2.937688  
      61Ap     2.948263    26App    2.955044    62Ap     3.033186  
      63Ap     3.062657    64Ap     3.157309    27App    3.208626  
      65Ap     3.238046    66Ap     3.253629    67Ap     3.307424  
      68Ap     3.350671    69Ap     3.443430    70Ap     3.519438  
      28App    3.534116    71Ap     3.592423    72Ap     3.676394  
      73Ap     3.972556    29App    4.002944    30App    4.037424  
      31App    4.094829    32App    4.135392    33App    4.158094  
      34App    4.215540    35App    4.314259    74Ap     4.341642  
      75Ap     4.390210    36App    4.442998    76Ap     4.443412  
      37App    4.469857    77Ap     4.532362    78Ap     4.694847  
      79Ap     4.854211    80Ap     4.962914    81Ap     5.071428  
      82Ap     5.123465    38App    5.254964    83Ap     5.286529  
      84Ap     5.496914    85Ap     5.922005    86Ap     6.260257  
      87Ap     6.305645    88Ap     6.390020    89Ap     6.430847  
      39App   19.426886    90Ap    19.448924    91Ap    19.527190  
      92Ap    19.571059    93Ap    19.753110    94Ap    26.769906  
      95Ap    26.901431    96Ap    27.011300    97Ap    56.703813  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72643752065238

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2821402175496814
    Two-Electron Energy =                 228.5557026968973275
    Total Energy =                       -296.7264375206523255


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4394446074E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73093359642439   -2.96731e+02   1.19719e-03 
   @DF-RHF iter   1:  -296.74240913460153   -1.14755e-02   1.59507e-04 
   @DF-RHF iter   2:  -296.74344657658912   -1.03744e-03   4.98013e-05 DIIS
   @DF-RHF iter   3:  -296.74358700807045   -1.40431e-04   1.27000e-05 DIIS
   @DF-RHF iter   4:  -296.74359101132831   -4.00326e-06   4.37310e-06 DIIS
   @DF-RHF iter   5:  -296.74359160535158   -5.94023e-07   9.34620e-07 DIIS
   @DF-RHF iter   6:  -296.74359164349573   -3.81442e-08   4.65133e-07 DIIS
   @DF-RHF iter   7:  -296.74359165127947   -7.78374e-09   5.86984e-08 DIIS
   @DF-RHF iter   8:  -296.74359165151520   -2.35730e-10   9.81494e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464628     2Ap    -5.312814     1App   -5.312813  
       3Ap    -5.312812     4Ap    -2.006715     2App   -2.006712  
       5Ap    -2.006712     6Ap    -2.006708     3App   -2.006708  
       7Ap    -0.607700     4App   -0.126102     8Ap    -0.126083  
       9Ap    -0.126054  

    Virtual:                                                              

      10Ap     0.120334    11Ap     0.149457    12Ap     0.180664  
       5App    0.182995    13Ap     0.186520    14Ap     0.189003  
       6App    0.208531    15Ap     0.208755    16Ap     0.229268  
      17Ap     0.241624    18Ap     0.260305     7App    0.267710  
      19Ap     0.279267     8App    0.290245    20Ap     0.295644  
      21Ap     0.311142    22Ap     0.316094    23Ap     0.326483  
       9App    0.330078    10App    0.336872    24Ap     0.344465  
      11App    0.352993    25Ap     0.358671    12App    0.370788  
      26Ap     0.371274    27Ap     0.380935    28Ap     0.387188  
      29Ap     0.394614    30Ap     0.405396    13App    0.423269  
      31Ap     0.426614    14App    0.427886    32Ap     0.428746  
      15App    0.434923    33Ap     0.452422    34Ap     0.464303  
      35Ap     0.475085    16App    0.481982    36Ap     0.486500  
      17App    0.487196    37Ap     0.492050    38Ap     0.500917  
      39Ap     0.530584    18App    0.532129    19App    0.543179  
      40Ap     0.545481    41Ap     0.554735    20App    0.562560  
      42Ap     0.571010    43Ap     0.582738    44Ap     0.586577  
      21App    0.596927    45Ap     0.598170    22App    0.603459  
      46Ap     0.612581    47Ap     0.620448    48Ap     0.648835  
      23App    0.656011    49Ap     0.658990    50Ap     0.664997  
      51Ap     0.674848    24App    0.682121    52Ap     0.687683  
      53Ap     0.702346    25App    0.715139    54Ap     0.721584  
      26App    0.722361    27App    0.725283    55Ap     0.736263  
      56Ap     0.743649    28App    0.755667    57Ap     0.763579  
      29App    0.766866    58Ap     0.771738    59Ap     0.793890  
      30App    0.806558    60Ap     0.807256    31App    0.809972  
      61Ap     0.817285    62Ap     0.833498    63Ap     0.846112  
      64Ap     0.856015    65Ap     0.859681    32App    0.888036  
      66Ap     0.889893    67Ap     0.901035    68Ap     0.904523  
      33App    0.922470    69Ap     0.965818    34App    0.979459  
      70Ap     0.986369    35App    1.009029    71Ap     1.023452  
      72Ap     1.032075    73Ap     1.051061    74Ap     1.071782  
      75Ap     1.122888    76Ap     1.125864    36App    1.135858  
      77Ap     1.135990    78Ap     1.203563    79Ap     1.226304  
      80Ap     1.274977    37App    1.334312    81Ap     1.337898  
      82Ap     1.361333    38App    1.386792    83Ap     1.386974  
      39App    1.388731    84Ap     1.394105    40App    1.394796  
      85Ap     1.413616    41App    1.415049    42App    1.427839  
      86Ap     1.436595    87Ap     1.442705    88Ap     1.456723  
      89Ap     1.458594    43App    1.469009    90Ap     1.483516  
      44App    1.499961    91Ap     1.503156    45App    1.507208  
      92Ap     1.520264    46App    1.541825    93Ap     1.543547  
      94Ap     1.568025    95Ap     1.591495    96Ap     1.596409  
      47App    1.609663    97Ap     1.615027    48App    1.627413  
      98Ap     1.643683    99Ap     1.661991    49App    1.663904  
     100Ap     1.671831   101Ap     1.688380    50App    1.697320  
      51App    1.703521   102Ap     1.711882   103Ap     1.721163  
      52App    1.727430   104Ap     1.735888   105Ap     1.752179  
      53App    1.765074   106Ap     1.785596   107Ap     1.792104  
      54App    1.813993   108Ap     1.828054   109Ap     1.851135  
     110Ap     1.868204   111Ap     1.888093   112Ap     1.904849  
      55App    1.906322   113Ap     1.911811   114Ap     1.935496  
     115Ap     1.955120    56App    1.961771    57App    2.030241  
     116Ap     2.032624    58App    2.034377   117Ap     2.044494  
      59App    2.050561   118Ap     2.083273   119Ap     2.097999  
     120Ap     2.125235   121Ap     2.156036    60App    2.169345  
     122Ap     2.222324   123Ap     2.231999    61App    2.244508  
     124Ap     2.282055    62App    2.287217   125Ap     2.391324  
     126Ap     2.457199    63App    2.473517    64App    2.499480  
     127Ap     2.507675   128Ap     2.526066   129Ap     2.568417  
     130Ap     2.602842   131Ap     2.611416    65App    2.697304  
     132Ap     2.707924    66App    2.776352   133Ap     2.811755  
     134Ap     2.888697   135Ap     2.972803   136Ap     3.004115  
     137Ap     3.152221   138Ap     3.206954   139Ap     3.208861  
     140Ap     3.331069   141Ap     3.366014   142Ap     3.568789  
     143Ap     3.608681    67App    3.718017    68App    3.749319  
     144Ap     3.749618    69App    3.751096   145Ap     3.752770  
      70App    3.766625   146Ap     3.768933   147Ap     3.792851  
      71App    3.796918   148Ap     3.815590    72App    3.842486  
      73App    3.923004   149Ap     3.930432    74App    3.944162  
      75App    3.953470    76App    3.997277   150Ap     4.001753  
     151Ap     4.028852    77App    4.031101    78App    4.112837  
      79App    4.115530   152Ap     4.139066   153Ap     4.140402  
     154Ap     4.165317   155Ap     4.230031   156Ap     4.254747  
      80App    4.269987   157Ap     4.298091   158Ap     4.319457  
      81App    4.337009   159Ap     4.338243   160Ap     4.417429  
      82App    4.418371    83App    4.457216   161Ap     4.472916  
      84App    4.487257   162Ap     4.497474   163Ap     4.542024  
      85App    4.574018   164Ap     4.595410   165Ap     4.648772  
      86App    4.681538   166Ap     4.685507    87App    4.690117  
     167Ap     4.694122    88App    4.719290    89App    4.743690  
     168Ap     4.750232   169Ap     4.773925    90App    4.789567  
      91App    4.795085   170Ap     4.797666   171Ap     4.821646  
     172Ap     4.831294   173Ap     4.872257    92App    4.878030  
      93App    4.884524   174Ap     4.897187    94App    4.927930  
      95App    4.933541   175Ap     4.940262    96App    4.954626  
     176Ap     4.955077    97App    4.967749   177Ap     4.975319  
      98App    4.982256   178Ap     4.999273    99App    5.015145  
     179Ap     5.024300   180Ap     5.053728   181Ap     5.060250  
     182Ap     5.095769   100App    5.106679   183Ap     5.138860  
     101App    5.146318   184Ap     5.159468   185Ap     5.178416  
     102App    5.217417   186Ap     5.246712   187Ap     5.268573  
     188Ap     5.281125   103App    5.324099   189Ap     5.340897  
     190Ap     5.372642   191Ap     5.419172   192Ap     5.479234  
     193Ap     5.509912   104App    5.527895   194Ap     5.545866  
     195Ap     5.580274   196Ap     5.624160   197Ap     5.661538  
     198Ap     5.721947   199Ap     5.830292   200Ap     5.883327  
     201Ap     5.905786   202Ap     5.970929   203Ap     5.991317  
     105App    6.013932   106App    6.129798   204Ap     6.131566  
     205Ap     6.243431   206Ap     6.263455   107App    6.275851  
     108App    6.362508   207Ap     6.399613   109App    6.420308  
     110App    6.509217   111App    6.518187   208Ap     6.521243  
     112App    6.567606   209Ap     6.608638   113App    6.653652  
     210Ap     6.665124   114App    6.810526   211Ap     6.818218  
     212Ap     6.838042   115App    6.843351   213Ap     6.983413  
     214Ap     7.024778   116App    7.105239   215Ap     7.163259  
     216Ap     7.185792   117App    7.254532   118App    7.348608  
     217Ap     7.359883   119App    7.387368   120App    7.430259  
     121App    7.470194   122App    7.476078   218Ap     7.506278  
     123App    7.570084   124App    7.618893   219Ap     7.648529  
     220Ap     7.721354   125App    7.796715   221Ap     7.888592  
     126App    7.934454   222Ap     7.977607   223Ap     8.000974  
     224Ap     8.106735   225Ap     8.148694   226Ap     8.234313  
     227Ap     8.384489   228Ap     8.430563   229Ap     8.742591  
     230Ap     8.769041   231Ap     8.889840   232Ap     8.904437  
     233Ap     8.996757   234Ap     9.477584   235Ap     9.527024  
     236Ap     9.565923   237Ap     9.639312   238Ap     9.871956  
     239Ap     9.891077   240Ap    11.520863   241Ap    11.718954  
     242Ap    14.990901   243Ap    15.051265   244Ap    15.407675  
     127App   35.500042   245Ap    35.511419   246Ap    35.597655  
     247Ap    43.853572   248Ap    67.424739   249Ap    67.602172  
     250Ap    94.748288   251Ap    94.831612   252Ap    95.301069  
     253Ap   118.979265  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359165151520

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6420635245444828
    Two-Electron Energy =                 227.8984718730292798
    Total Energy =                       -296.7435916515152030



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:   218.9062      Y:    91.5685      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -227.6639      Y:   -95.2321      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.7577      Y:    -3.6635      Z:     0.0000     Total:     9.4931

  Dipole Moment: [D]
     X:   -22.2599      Y:    -9.3118      Z:     0.0000     Total:    24.1291


*** tstop() called on g5 at Tue Mar 12 15:44:26 2019
Module time:
	user time   =      55.03 seconds =       0.92 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2345.94 seconds =      39.10 minutes
	system time =      38.76 seconds =       0.65 minutes
	total time  =        836 seconds =      13.93 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:44:26 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435916515152030 [Eh]
	 Singles Energy            =      -0.0000000000002384 [Eh]
	 Same-Spin Energy          =      -0.2120567363593371 [Eh]
	 Opposite-Spin Energy      =      -0.3813975301885805 [Eh]
	 Correlation Energy        =      -0.5934542665481559 [Eh]
	 Total Energy              =    -297.3370459180633816 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706855787864457 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4576770362262965 [Eh]
	 SCS Correlation Energy    =      -0.5283626150129805 [Eh]
	 SCS Total Energy          =    -297.2719542665281551 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:44:29 2019
Module time:
	user time   =      11.91 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    2357.85 seconds =      39.30 minutes
	system time =      39.13 seconds =       0.65 minutes
	total time  =        839 seconds =      13.98 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33704591806338)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:44:29 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7755246916E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09118836125927   -2.41091e+02   8.20848e-02 
   @DF-RHF iter   1:  -243.22966597919702   -2.13848e+00   1.04920e-02 
   @DF-RHF iter   2:  -243.36113809594642   -1.31472e-01   4.31896e-03 DIIS
   @DF-RHF iter   3:  -243.38504022386826   -2.39021e-02   9.98190e-04 DIIS
   @DF-RHF iter   4:  -243.38730849653462   -2.26827e-03   2.53977e-04 DIIS
   @DF-RHF iter   5:  -243.38745868034874   -1.50184e-04   9.35025e-05 DIIS
   @DF-RHF iter   6:  -243.38748365815871   -2.49778e-05   2.09767e-05 DIIS
   @DF-RHF iter   7:  -243.38748490898769   -1.25083e-06   5.92170e-06 DIIS
   @DF-RHF iter   8:  -243.38748499769741   -8.87097e-08   1.58602e-06 DIIS
   @DF-RHF iter   9:  -243.38748500434744   -6.65003e-09   4.46151e-07 DIIS
   @DF-RHF iter  10:  -243.38748500493102   -5.83583e-10   1.55766e-07 DIIS
   @DF-RHF iter  11:  -243.38748500499696   -6.59384e-11   4.40628e-08 DIIS
   @DF-RHF iter  12:  -243.38748500500344   -6.48015e-12   1.73160e-08 DIIS
   @DF-RHF iter  13:  -243.38748500500415   -7.10543e-13   5.94893e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793836     2Ap   -15.792124     3Ap   -15.792026  
       4Ap   -11.601081     5Ap   -11.447496     6Ap    -1.525451  
       7Ap    -1.389832     8Ap    -1.375716     9Ap    -1.136073  
      10Ap    -1.037860    11Ap    -0.979945    12Ap    -0.940640  
      13Ap    -0.865162    14Ap    -0.861587     1App   -0.827963  
      15Ap    -0.801280     2App   -0.746786    16Ap    -0.727889  
       3App   -0.623834     4App   -0.594407  

    Virtual:                                                              

      17Ap    -0.028906     5App    0.006748    18Ap     0.009798  
      19Ap     0.027237    20Ap     0.042889    21Ap     0.074513  
      22Ap     0.096482    23Ap     0.112030     6App    0.116575  
      24Ap     0.118585     7App    0.147479    25Ap     0.153617  
      26Ap     0.194544    27Ap     0.212277    28Ap     0.256181  
      29Ap     0.315653    30Ap     0.330514    31Ap     0.369757  
       8App    0.470430    32Ap     0.497187    33Ap     0.520526  
       9App    0.533856    34Ap     0.545537    35Ap     0.566168  
      36Ap     0.578138    37Ap     0.697096    38Ap     0.701320  
      10App    0.723508    39Ap     0.724648    40Ap     0.743170  
      41Ap     0.777871    42Ap     0.804202    11App    0.817673  
      12App    0.839235    43Ap     0.856673    44Ap     0.881729  
      45Ap     0.899225    46Ap     0.922951    13App    0.926814  
      47Ap     0.942748    14App    0.959627    48Ap     0.963281  
      15App    0.963734    49Ap     0.975251    50Ap     1.045577  
      16App    1.065432    51Ap     1.084789    52Ap     1.099116  
      53Ap     1.116282    54Ap     1.193474    55Ap     1.214550  
      17App    1.219675    18App    1.288978    19App    1.300479  
      56Ap     1.301559    20App    1.378131    21App    1.398008  
      57Ap     1.406201    58Ap     1.434583    59Ap     1.516818  
      22App    1.618358    23App    1.666596    60Ap     1.744770  
      61Ap     1.793038    24App    1.849566    62Ap     1.882822  
      25App    1.891303    63Ap     1.929108    26App    1.939935  
      64Ap     1.952307    65Ap     1.977169    66Ap     2.006508  
      67Ap     2.016904    27App    2.066019    68Ap     2.095267  
      69Ap     2.106390    70Ap     2.165121    71Ap     2.271524  
      72Ap     2.333518    73Ap     2.421841    28App    2.423635  
      74Ap     2.431550    75Ap     2.508143    76Ap     2.565032  
      29App    2.595325    77Ap     2.637918    30App    2.652909  
      31App    2.686414    32App    2.778290    78Ap     2.802495  
      33App    2.927613    34App    2.972908    79Ap     3.068579  
      35App    3.115652    80Ap     3.138692    81Ap     3.165823  
      82Ap     3.182867    83Ap     3.264758    84Ap     3.344932  
      85Ap     3.398519    86Ap     3.421687    87Ap     3.809543  
      88Ap     3.874916    36App    7.712678    89Ap     7.722032  
      90Ap     7.768542    91Ap     9.176969    37App   10.143295  
      92Ap    10.144053    38App   10.144112    93Ap    10.146776  
      94Ap    10.198633    39App   53.927811    95Ap    53.966592  
      96Ap    54.177539    97Ap   128.415933  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38748500500415

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390614834182998
    Two-Electron Energy =                 266.1085445940867658
    Total Energy =                       -243.3874850050041800


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4394446074E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52192527588983   -2.43522e+02   1.33743e-02 
   @DF-RHF iter   1:  -243.66290667427285   -1.40981e-01   4.22701e-04 
   @DF-RHF iter   2:  -243.66384138665822   -9.34712e-04   7.48672e-05 DIIS
   @DF-RHF iter   3:  -243.66390494093650   -6.35543e-05   2.75821e-05 DIIS
   @DF-RHF iter   4:  -243.66391439531725   -9.45438e-06   7.08219e-06 DIIS
   @DF-RHF iter   5:  -243.66391535332323   -9.58006e-07   1.82804e-06 DIIS
   @DF-RHF iter   6:  -243.66391540490628   -5.15830e-08   6.79754e-07 DIIS
   @DF-RHF iter   7:  -243.66391541361094   -8.70466e-09   1.36100e-07 DIIS
   @DF-RHF iter   8:  -243.66391541395626   -3.45324e-10   5.53599e-08 DIIS
   @DF-RHF iter   9:  -243.66391541401407   -5.78098e-11   1.33954e-08 DIIS
   @DF-RHF iter  10:  -243.66391541401953   -5.45697e-12   5.26317e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789435     3Ap   -15.787260  
       4Ap   -11.595729     5Ap   -11.440119     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938350  
      13Ap    -0.861703    14Ap    -0.858980     1App   -0.826240  
      15Ap    -0.797593     2App   -0.745551    16Ap    -0.727186  
       3App   -0.622282     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084593    18Ap    -0.059367    19Ap    -0.056107  
       5App   -0.044824    20Ap    -0.033874    21Ap    -0.028794  
      22Ap    -0.010753     6App   -0.010201    23Ap    -0.007418  
      24Ap     0.007413     7App    0.018602    25Ap     0.032150  
      26Ap     0.043186     8App    0.047355    27Ap     0.053781  
       9App    0.062730    28Ap     0.064317    10App    0.072221  
      29Ap     0.075656    30Ap     0.088389    11App    0.092402  
      31Ap     0.098586    12App    0.115795    32Ap     0.119559  
      33Ap     0.122040    13App    0.124983    34Ap     0.130490  
      35Ap     0.135460    14App    0.142324    36Ap     0.154076  
      37Ap     0.160684    38Ap     0.169961    39Ap     0.175905  
      15App    0.178935    40Ap     0.182750    16App    0.188150  
      17App    0.197810    41Ap     0.204051    42Ap     0.212275  
      43Ap     0.217604    44Ap     0.226514    18App    0.233768  
      45Ap     0.236838    46Ap     0.241133    19App    0.258722  
      47Ap     0.261645    48Ap     0.266759    49Ap     0.274828  
      50Ap     0.291559    20App    0.293622    51Ap     0.300460  
      21App    0.313826    52Ap     0.315970    53Ap     0.328263  
      22App    0.330286    23App    0.341941    54Ap     0.348527  
      55Ap     0.357280    56Ap     0.368734    57Ap     0.373090  
      24App    0.385859    58Ap     0.400151    59Ap     0.405821  
      60Ap     0.416624    25App    0.420664    61Ap     0.422113  
      62Ap     0.427844    63Ap     0.430859    26App    0.441533  
      64Ap     0.454360    65Ap     0.457664    66Ap     0.474123  
      27App    0.478729    67Ap     0.509857    68Ap     0.522925  
      69Ap     0.528758    28App    0.535763    29App    0.539173  
      30App    0.559517    70Ap     0.563572    71Ap     0.573793  
      31App    0.584260    72Ap     0.586294    32App    0.598011  
      33App    0.605217    73Ap     0.613605    74Ap     0.622768  
      34App    0.628995    75Ap     0.640953    76Ap     0.655893  
      77Ap     0.665079    35App    0.666704    78Ap     0.700046  
      79Ap     0.700760    80Ap     0.731268    36App    0.738296  
      81Ap     0.745611    82Ap     0.758462    83Ap     0.763257  
      84Ap     0.770262    37App    0.770785    38App    0.792722  
      85Ap     0.793838    86Ap     0.822463    87Ap     0.838809  
      88Ap     0.869615    89Ap     0.886892    90Ap     0.918843  
      39App    0.927749    91Ap     0.956232    92Ap     0.956573  
      40App    0.963561    93Ap     0.979983    41App    0.983738  
      94Ap     1.002039    95Ap     1.018319    96Ap     1.024118  
      97Ap     1.050094    42App    1.056163    43App    1.065433  
      98Ap     1.077581    44App    1.089572    45App    1.113807  
      99Ap     1.127098   100Ap     1.133105    46App    1.171825  
     101Ap     1.176682    47App    1.205844   102Ap     1.207193  
     103Ap     1.229056    48App    1.243823   104Ap     1.265213  
     105Ap     1.288239    49App    1.289763   106Ap     1.306328  
     107Ap     1.340334    50App    1.371836   108Ap     1.380784  
     109Ap     1.386402   110Ap     1.413207   111Ap     1.438497  
     112Ap     1.466549   113Ap     1.493879    51App    1.506786  
     114Ap     1.520496    52App    1.561609   115Ap     1.569388  
     116Ap     1.598481   117Ap     1.619828   118Ap     1.634050  
      53App    1.639814   119Ap     1.679681    54App    1.683629  
      55App    1.715342   120Ap     1.731782   121Ap     1.841327  
      56App    1.843876    57App    1.849597    58App    1.856658  
     122Ap     1.857578    59App    1.860694   123Ap     1.866405  
     124Ap     1.884143    60App    1.892287    61App    1.909186  
     125Ap     1.913428   126Ap     1.926684   127Ap     1.937752  
     128Ap     1.948075   129Ap     1.954199    62App    1.981998  
     130Ap     1.992095   131Ap     2.002850   132Ap     2.026382  
     133Ap     2.053314   134Ap     2.109933    63App    2.174813  
      64App    2.191677   135Ap     2.198975    65App    2.202765  
     136Ap     2.238265   137Ap     2.268034   138Ap     2.286726  
     139Ap     2.346434   140Ap     2.400463   141Ap     2.413758  
     142Ap     2.465011   143Ap     2.534958    66App    2.557547  
      67App    2.604548   144Ap     2.642492    68App    2.690506  
     145Ap     2.765992   146Ap     2.803107   147Ap     2.837929  
      69App    2.884186   148Ap     2.899533   149Ap     2.934887  
     150Ap     2.944983   151Ap     2.975839    70App    2.992010  
      71App    3.005592   152Ap     3.036678   153Ap     3.047099  
     154Ap     3.062837    72App    3.065920    73App    3.139183  
      74App    3.158169   155Ap     3.161224    75App    3.186484  
     156Ap     3.207848   157Ap     3.247387   158Ap     3.277712  
      76App    3.281492   159Ap     3.284445    77App    3.296224  
      78App    3.299289   160Ap     3.317476    79App    3.326126  
     161Ap     3.340837    80App    3.356925   162Ap     3.368923  
     163Ap     3.420966   164Ap     3.434454   165Ap     3.464354  
      81App    3.486779    82App    3.523343   166Ap     3.552031  
     167Ap     3.572507   168Ap     3.588335    83App    3.590386  
      84App    3.630570   169Ap     3.639954    85App    3.658285  
     170Ap     3.664315   171Ap     3.699424    86App    3.735407  
     172Ap     3.746781   173Ap     3.802062    87App    3.823087  
     174Ap     3.877493    88App    3.902250   175Ap     3.931192  
      89App    3.933202   176Ap     3.944439    90App    4.019813  
     177Ap     4.033233    91App    4.042704   178Ap     4.053156  
     179Ap     4.099864    92App    4.124557   180Ap     4.132465  
      93App    4.180048   181Ap     4.182920    94App    4.206329  
      95App    4.216783   182Ap     4.217108   183Ap     4.233866  
      96App    4.239037   184Ap     4.252070   185Ap     4.284341  
      97App    4.288692   186Ap     4.317582    98App    4.347549  
     187Ap     4.357465    99App    4.388476   188Ap     4.429315  
     189Ap     4.434575   100App    4.454909   190Ap     4.472993  
     191Ap     4.507442   192Ap     4.534134   193Ap     4.566907  
     194Ap     4.584839   195Ap     4.605063   196Ap     4.632261  
     101App    4.671141   197Ap     4.715957   198Ap     4.826627  
     199Ap     4.874703   200Ap     4.918236   201Ap     4.944620  
     202Ap     4.960767   102App    4.976455   103App    4.981147  
     203Ap     4.995756   104App    5.015860   204Ap     5.028788  
     105App    5.043570   106App    5.081431   205Ap     5.121402  
     107App    5.143204   108App    5.202150   206Ap     5.249715  
     109App    5.271183   207Ap     5.273484   208Ap     5.336768  
     209Ap     5.386480   110App    5.394992   111App    5.400815  
     210Ap     5.458440   211Ap     5.499943   112App    5.515944  
     212Ap     5.556973   213Ap     5.566591   113App    5.571197  
     114App    5.611339   214Ap     5.633925   215Ap     5.677021  
     115App    5.745004   216Ap     5.780279   116App    5.795773  
     217Ap     5.820807   117App    5.851322   118App    5.866802  
     218Ap     5.886663   219Ap     5.943015   220Ap     5.987769  
     119App    6.012906   221Ap     6.038993   120App    6.085588  
     222Ap     6.108740   223Ap     6.150275   224Ap     6.176341  
     225Ap     6.321658   226Ap     6.442365   227Ap     6.601266  
     228Ap     6.739486   229Ap     6.823414   230Ap     6.975298  
     231Ap     7.051163   232Ap     7.132275   233Ap     7.168485  
     234Ap     7.319651   121App   10.021687   235Ap    10.036509  
     122App   10.077787   236Ap    10.078122   123App   10.078492  
     237Ap    10.083608   124App   10.088848   238Ap    10.100393  
     239Ap    10.108283   240Ap    10.164668   125App   12.556648  
     241Ap    12.562840   126App   12.569079   242Ap    12.611169  
     243Ap    12.657553   244Ap    17.015116   245Ap    24.417791  
     246Ap    24.737490   247Ap    34.027546   248Ap    34.082095  
     249Ap    34.540593   127App   84.012835   250Ap    84.026132  
     251Ap    84.125674   252Ap    88.216132   253Ap   288.983951  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391541401953

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987654607728018
    Two-Electron Energy =                 266.3918181624259205
    Total Energy =                       -243.6639154140195274



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g5 at Tue Mar 12 15:44:49 2019
Module time:
	user time   =      59.85 seconds =       1.00 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    2417.73 seconds =      40.30 minutes
	system time =      39.88 seconds =       0.66 minutes
	total time  =        859 seconds =      14.32 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:44:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639154140195274 [Eh]
	 Singles Energy            =      -0.0000000000001110 [Eh]
	 Same-Spin Energy          =      -0.2392969631817137 [Eh]
	 Opposite-Spin Energy      =      -0.8067957992702460 [Eh]
	 Correlation Energy        =      -1.0460927624520708 [Eh]
	 Total Energy              =    -244.7100081764716037 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797656543939046 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681549591242952 [Eh]
	 SCS Correlation Energy    =      -1.0479206135183108 [Eh]
	 SCS Total Energy          =    -244.7118360275378279 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:44:53 2019
Module time:
	user time   =      13.05 seconds =       0.22 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2430.79 seconds =      40.51 minutes
	system time =      40.38 seconds =       0.67 minutes
	total time  =        863 seconds =      14.38 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71000817647160)

   ==> 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 g5
*** at Tue Mar 12 15:44:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [MHz]
  Nuclear repulsion =  300.848212709405914

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7755246916E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41782142647969   -2.88418e+02   2.54054e-01 
   @DF-RHF iter   1:  -427.01352728116984   -1.38596e+02   2.50313e-01 
   @DF-RHF iter   2:  -416.30980016432471    1.07037e+01   2.07303e-01 DIIS
   @DF-RHF iter   3:  -495.26215555229527   -7.89524e+01   1.36367e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.14278229668082    3.11194e+01   1.02091e-01 DIIS
   @DF-RHF iter   5:  -514.71044829956304   -5.05677e+01   8.83747e-02 DIIS
   @DF-RHF iter   6:  -521.44507762937405   -6.73463e+00   6.39560e-02 DIIS
   @DF-RHF iter   7:  -539.49801152031182   -1.80529e+01   2.12844e-02 DIIS
   @DF-RHF iter   8:  -540.16949652903986   -6.71485e-01   6.31834e-03 DIIS
   @DF-RHF iter   9:  -540.22683801638175   -5.73415e-02   1.92250e-03 DIIS
   @DF-RHF iter  10:  -540.23502948842713   -8.19147e-03   9.99017e-04 DIIS
   @DF-RHF iter  11:  -540.23767627977611   -2.64679e-03   3.18015e-04 DIIS
   @DF-RHF iter  12:  -540.23803731757084   -3.61038e-04   1.16023e-04 DIIS
   @DF-RHF iter  13:  -540.23809291388295   -5.55963e-05   3.88860e-05 DIIS
   @DF-RHF iter  14:  -540.23809811486535   -5.20098e-06   1.51981e-05 DIIS
   @DF-RHF iter  15:  -540.23809854770673   -4.32841e-07   5.24411e-06 DIIS
   @DF-RHF iter  16:  -540.23809862934490   -8.16382e-08   1.81574e-06 DIIS
   @DF-RHF iter  17:  -540.23809863979784   -1.04529e-08   6.03794e-07 DIIS
   @DF-RHF iter  18:  -540.23809864062025   -8.22411e-10   1.63321e-07 DIIS
   @DF-RHF iter  19:  -540.23809864074497   -1.24714e-10   3.88117e-08 DIIS
   @DF-RHF iter  20:  -540.23809864075088   -5.91172e-12   9.35060e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.687183     2Ap   -15.671731     3Ap   -15.654923  
       4Ap   -11.480921     5Ap   -11.348470     6Ap    -7.566666  
       7Ap    -5.416133     8Ap    -5.414624     1App   -5.414300  
       9Ap    -2.109771    10Ap    -2.109332     2App   -2.108994  
       3App   -2.107444    11Ap    -2.107429    12Ap    -1.406675  
      13Ap    -1.273906    14Ap    -1.252030    15Ap    -1.027547  
      16Ap    -0.922798    17Ap    -0.860550    18Ap    -0.819518  
      19Ap    -0.753332    20Ap    -0.733311     4App   -0.715917  
      21Ap    -0.710735    22Ap    -0.688420     5App   -0.639660  
      23Ap    -0.626753     6App   -0.508245     7App   -0.473055  
      24Ap    -0.237957    25Ap    -0.231168     8App   -0.230077  

    Virtual:                                                              

      26Ap     0.093476     9App    0.123250    27Ap     0.126402  
      28Ap     0.158050    29Ap     0.174697    30Ap     0.194629  
      10App    0.207158    31Ap     0.219629    32Ap     0.262330  
      33Ap     0.301288    34Ap     0.338864    35Ap     0.435290  
      36Ap     0.438996    37Ap     0.482008    11App    0.571924  
      38Ap     0.573249    39Ap     0.609160    40Ap     0.627775  
      12App    0.646894    41Ap     0.659356    42Ap     0.677331  
      13App    0.699551    43Ap     0.701828    44Ap     0.716788  
      45Ap     0.730788    46Ap     0.755920    14App    0.761146  
      47Ap     0.764412    15App    0.764509    48Ap     0.793689  
      49Ap     0.808438    50Ap     0.818183    16App    0.818902  
      51Ap     0.844409    52Ap     0.857415    53Ap     0.881489  
      17App    0.928712    54Ap     0.963158    18App    0.966570  
      55Ap     0.991888    56Ap     1.041954    19App    1.044413  
      57Ap     1.060752    58Ap     1.162975    59Ap     1.221886  
      60Ap     1.260081    61Ap     1.314365    20App    1.326226  
      21App    1.396925    62Ap     1.421034    22App    1.434640  
      23App    1.499864    24App    1.520008    63Ap     1.525594  
      64Ap     1.549723    65Ap     1.622838    25App    1.713450  
      26App    1.778118    66Ap     1.855471    67Ap     1.924576  
      27App    1.956689    68Ap     1.988558    28App    2.000938  
      69Ap     2.036294    29App    2.066114    70Ap     2.067742  
      71Ap     2.088851    72Ap     2.121690    73Ap     2.139569  
      30App    2.173294    74Ap     2.218099    75Ap     2.223956  
      76Ap     2.278533    77Ap     2.389996    78Ap     2.444154  
      31App    2.528026    79Ap     2.534911    80Ap     2.559208  
      81Ap     2.619394    82Ap     2.680632    32App    2.716915  
      83Ap     2.756660    33App    2.771211    34App    2.806003  
      35App    2.892507    84Ap     2.905189    36App    3.041891  
      37App    3.094008    85Ap     3.174306    38App    3.219123  
      86Ap     3.245620    87Ap     3.281367    88Ap     3.312649  
      89Ap     3.381581    90Ap     3.466372    91Ap     3.527824  
      92Ap     3.537014    93Ap     3.933989    94Ap     3.994424  
      39App   19.298122    95Ap    19.320195    96Ap    19.438456  
      97Ap    56.574173  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23809864075088

   => Energetics <=

    Nuclear Repulsion Energy =            300.8482127094059138
    One-Electron Energy =               -1445.5534698759397543
    Two-Electron Energy =                 604.4671585257829065
    Total Energy =                       -540.2380986407508772


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.633606388739     1.938239149271     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14261  B =      0.00516  C =      0.00499 [cm^-1]
  Rotational constants: A =   4275.48035  B =    154.78893  C =    149.52687 [MHz]
  Nuclear repulsion =  300.848212709405914

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4394446074E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37712738709843   -5.40377e+02   1.34298e-02 
   @DF-RHF iter   1:  -540.52786892126232   -1.50742e-01   4.47107e-04 
   @DF-RHF iter   2:  -540.52952707364318   -1.65815e-03   8.87169e-05 DIIS
   @DF-RHF iter   3:  -540.52967511773261   -1.48044e-04   3.59858e-05 DIIS
   @DF-RHF iter   4:  -540.52969610398509   -2.09863e-05   1.04371e-05 DIIS
   @DF-RHF iter   5:  -540.52969994392618   -3.83994e-06   3.29421e-06 DIIS
   @DF-RHF iter   6:  -540.52970024740932   -3.03483e-07   1.26183e-06 DIIS
   @DF-RHF iter   7:  -540.52970030973711   -6.23278e-08   2.63126e-07 DIIS
   @DF-RHF iter   8:  -540.52970031225891   -2.52180e-09   1.11860e-07 DIIS
   @DF-RHF iter   9:  -540.52970031256973   -3.10820e-10   2.63870e-08 DIIS
   @DF-RHF iter  10:  -540.52970031259281   -2.30784e-11   1.16778e-08 DIIS
   @DF-RHF iter  11:  -540.52970031259429   -1.47793e-12   2.85889e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.682268     2Ap   -15.669651     3Ap   -15.651762  
       4Ap   -11.475939     5Ap   -11.340269     6Ap    -7.587039  
       7Ap    -5.435716     8Ap    -5.435047     1App   -5.434884  
       9Ap    -2.129725    10Ap    -2.129498     2App   -2.129306  
       3App   -2.128539    11Ap    -2.128531    12Ap    -1.416758  
      13Ap    -1.284866    14Ap    -1.263902    15Ap    -1.034368  
      16Ap    -0.926847    17Ap    -0.858376    18Ap    -0.817241  
      19Ap    -0.750123    20Ap    -0.736518    21Ap    -0.724222  
       4App   -0.714281    22Ap    -0.684502     5App   -0.637593  
      23Ap    -0.625159     6App   -0.506583     7App   -0.472114  
      24Ap    -0.254437    25Ap    -0.247324     8App   -0.246232  

    Virtual:                                                              

      26Ap     0.014651    27Ap     0.040446    28Ap     0.062359  
      29Ap     0.082469    30Ap     0.085309     9App    0.087036  
      10App    0.101253    31Ap     0.107889    11App    0.108050  
      32Ap     0.115009    33Ap     0.118265    34Ap     0.145191  
      12App    0.152782    35Ap     0.157996    36Ap     0.162580  
      13App    0.166626    14App    0.198735    37Ap     0.199639  
      38Ap     0.202320    15App    0.209549    39Ap     0.210333  
      40Ap     0.223677    16App    0.235697    41Ap     0.238755  
      42Ap     0.246479    17App    0.248649    43Ap     0.255463  
      44Ap     0.266230    45Ap     0.275690    46Ap     0.278098  
      18App    0.278844    47Ap     0.295661    48Ap     0.302819  
      19App    0.305053    20App    0.309326    49Ap     0.314347  
      50Ap     0.322928    51Ap     0.327725    21App    0.334981  
      52Ap     0.339905    53Ap     0.351737    22App    0.355025  
      54Ap     0.362582    55Ap     0.372202    56Ap     0.384369  
      23App    0.396573    57Ap     0.403123    24App    0.413887  
      58Ap     0.416820    25App    0.424749    59Ap     0.424776  
      60Ap     0.433099    26App    0.446093    61Ap     0.452216  
      62Ap     0.457187    27App    0.466293    63Ap     0.476295  
      64Ap     0.483393    28App    0.488853    65Ap     0.498187  
      66Ap     0.507532    67Ap     0.518897    68Ap     0.527182  
      29App    0.528868    69Ap     0.533509    70Ap     0.535251  
      30App    0.548614    71Ap     0.553385    72Ap     0.565891  
      73Ap     0.568060    31App    0.580776    74Ap     0.586146  
      32App    0.604415    75Ap     0.616523    33App    0.623548  
      76Ap     0.630400    77Ap     0.634593    34App    0.640935  
      78Ap     0.650285    35App    0.660251    79Ap     0.662188  
      80Ap     0.677220    81Ap     0.687645    36App    0.696459  
      82Ap     0.716904    37App    0.726693    83Ap     0.738734  
      38App    0.773932    84Ap     0.777778    85Ap     0.798480  
      86Ap     0.814858    87Ap     0.835035    39App    0.837737  
      88Ap     0.859932    89Ap     0.864566    90Ap     0.876320  
      40App    0.884343    91Ap     0.902724    41App    0.903673  
      92Ap     0.928204    93Ap     0.953517    94Ap     0.976706  
      95Ap     1.003023    96Ap     1.007897    42App    1.033259  
      97Ap     1.035764    98Ap     1.065502    43App    1.070231  
      99Ap     1.075709   100Ap     1.094554    44App    1.104539  
     101Ap     1.123981   102Ap     1.139765   103Ap     1.157939  
      45App    1.164187    46App    1.174439   104Ap     1.179153  
     105Ap     1.188083    47App    1.198568    48App    1.228347  
     106Ap     1.242949   107Ap     1.262306    49App    1.264857  
      50App    1.267244   108Ap     1.268722   109Ap     1.284676  
      51App    1.285878   110Ap     1.298236    52App    1.311654  
     111Ap     1.313329    53App    1.316675   112Ap     1.325860  
     113Ap     1.344843    54App    1.356719   114Ap     1.392275  
      55App    1.398369   115Ap     1.405205   116Ap     1.423527  
     117Ap     1.459938    56App    1.484411   118Ap     1.485351  
     119Ap     1.488934   120Ap     1.526449   121Ap     1.549234  
      57App    1.583953   122Ap     1.590719   123Ap     1.591680  
     124Ap     1.611332    58App    1.621322   125Ap     1.646871  
      59App    1.679142   126Ap     1.684206   127Ap     1.703434  
     128Ap     1.723617   129Ap     1.735973    60App    1.742783  
     130Ap     1.777242   131Ap     1.790996    61App    1.805889  
      62App    1.826390   132Ap     1.833933    63App    1.910611  
     133Ap     1.919124    64App    1.925136   134Ap     1.957523  
      65App    1.968683   135Ap     1.991702    66App    2.006797  
     136Ap     2.034750   137Ap     2.040380   138Ap     2.065930  
     139Ap     2.099653    67App    2.099816   140Ap     2.110569  
     141Ap     2.147744   142Ap     2.171818   143Ap     2.235039  
      68App    2.282861   144Ap     2.375952   145Ap     2.437939  
     146Ap     2.506146   147Ap     2.530815   148Ap     2.579809  
     149Ap     2.652034    69App    2.675175    70App    2.724045  
     150Ap     2.752082    71App    2.804189   151Ap     2.874862  
     152Ap     2.913891   153Ap     2.949604    72App    2.985564  
     154Ap     3.013496   155Ap     3.040759   156Ap     3.061316  
      73App    3.091412   157Ap     3.091731    74App    3.117554  
     158Ap     3.147441   159Ap     3.162614   160Ap     3.181685  
      75App    3.185421    76App    3.241474    77App    3.261521  
     161Ap     3.274745    78App    3.304850   162Ap     3.317207  
     163Ap     3.363657   164Ap     3.391798    79App    3.397981  
     165Ap     3.402731    80App    3.407315    81App    3.417255  
     166Ap     3.430002    82App    3.444527   167Ap     3.454319  
      83App    3.478886   168Ap     3.483760   169Ap     3.535966  
     170Ap     3.546261   171Ap     3.581764    84App    3.584624  
      85App    3.627865   172Ap     3.628540    86App    3.628995  
      87App    3.632101   173Ap     3.640720    88App    3.650093  
     174Ap     3.658686   175Ap     3.672407   176Ap     3.687670  
     177Ap     3.695383   178Ap     3.711837    89App    3.714254  
      90App    3.738067   179Ap     3.761936    91App    3.763201  
     180Ap     3.781721   181Ap     3.814067    92App    3.853948  
     182Ap     3.865985   183Ap     3.910390    93App    3.937404  
     184Ap     3.982380    94App    4.014711   185Ap     4.038759  
     186Ap     4.057575    95App    4.068173    96App    4.128944  
     187Ap     4.153427    97App    4.162156   188Ap     4.167428  
     189Ap     4.217682    98App    4.244362   190Ap     4.249573  
      99App    4.287937   100App    4.315954   191Ap     4.321483  
     101App    4.339019   192Ap     4.339150   102App    4.364565  
     193Ap     4.365195   194Ap     4.401833   103App    4.406756  
     195Ap     4.448003   104App    4.464595   196Ap     4.469033  
     105App    4.499370   197Ap     4.540994   198Ap     4.545540  
     106App    4.557420   199Ap     4.589758   200Ap     4.618977  
     201Ap     4.653116   202Ap     4.684822   203Ap     4.700989  
     204Ap     4.719102   205Ap     4.744653   107App    4.774041  
     206Ap     4.837482   207Ap     4.919007   208Ap     4.972165  
     209Ap     5.000355   210Ap     5.025989   211Ap     5.050001  
     108App    5.088173   109App    5.106633   212Ap     5.109045  
     213Ap     5.116002   110App    5.127112   214Ap     5.143725  
     111App    5.159337   112App    5.210930   215Ap     5.251238  
     113App    5.256546   114App    5.310938   216Ap     5.364082  
     115App    5.378359   217Ap     5.379398   218Ap     5.461445  
     219Ap     5.493132   116App    5.511122   117App    5.515891  
     220Ap     5.570355   221Ap     5.613621   118App    5.633143  
     119App    5.670834   222Ap     5.672304   223Ap     5.680718  
     120App    5.724130   224Ap     5.739379   225Ap     5.793389  
     121App    5.863694   226Ap     5.891571   122App    5.916163  
     227Ap     5.938641   123App    5.954211   124App    5.983295  
     228Ap     5.992419   229Ap     6.068940   230Ap     6.111417  
     125App    6.139912   231Ap     6.159753   126App    6.204170  
     232Ap     6.221041   233Ap     6.266241   234Ap     6.294967  
     235Ap     6.444546   236Ap     6.562837   237Ap     6.723470  
     238Ap     6.855301   239Ap     6.948189   240Ap     7.104674  
     241Ap     7.172094   242Ap     7.247974   243Ap     7.295643  
     244Ap     7.441334   245Ap    24.536885   246Ap    24.838022  
     247Ap    34.141140   248Ap    34.208977   249Ap    34.661372  
     127App   35.377884   250Ap    35.389199   251Ap    35.475377  
     252Ap    43.731372   253Ap   118.856819  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52970031259429

   => Energetics <=

    Nuclear Repulsion Energy =            300.8482127094059138
    One-Electron Energy =               -1445.6365843426931406
    Two-Electron Energy =                 604.2586713206928835
    Total Energy =                       -540.5297003125942865



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:   218.9062      Y:    91.5685      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -226.3032      Y:   -94.1631      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.3970      Y:    -2.5946      Z:     0.0000     Total:     7.8388

  Dipole Moment: [D]
     X:   -18.8013      Y:    -6.5947      Z:     0.0000     Total:    19.9243


*** tstop() called on g5 at Tue Mar 12 15:45:14 2019
Module time:
	user time   =      64.42 seconds =       1.07 minutes
	system time =       0.81 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    2495.24 seconds =      41.59 minutes
	system time =      41.20 seconds =       0.69 minutes
	total time  =        884 seconds =      14.73 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:45:14 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5297003125942865 [Eh]
	 Singles Energy            =      -0.0000000000000494 [Eh]
	 Same-Spin Energy          =      -0.4539527097247084 [Eh]
	 Opposite-Spin Energy      =      -1.1909645610527224 [Eh]
	 Correlation Energy        =      -1.6449172707774800 [Eh]
	 Total Energy              =    -542.1746175833717416 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1513175699082361 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4291574732632668 [Eh]
	 SCS Correlation Energy    =      -1.5804750431715522 [Eh]
	 SCS Total Energy          =    -542.1101753557658185 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:45:18 2019
Module time:
	user time   =      16.17 seconds =       0.27 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2511.41 seconds =      41.86 minutes
	system time =      41.79 seconds =       0.70 minutes
	total time  =        888 seconds =      14.80 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17461758337174)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047054094535        0.000000000000        0.000000000000
        2     -542.174617583372      -80.047301098173      -80.047301098173

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.0   -80.047301
Molecule: Setting geometry variable R to 3.100000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:45:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.733435168364     1.944088487580     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14221  B =      0.00498  C =      0.00481 [cm^-1]
  Rotational constants: A =   4263.21385  B =    149.24815  C =    144.33608 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7761837470E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97039331803561   -3.09704e+01   2.55504e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -164.17119698322176   -1.33201e+02   2.74620e-01 
   @DF-RHF iter   2:  -290.11884415520638   -1.25948e+02   1.55908e-01 DIIS
   @DF-RHF iter   3:  -295.19984756336629   -5.08100e+00   3.25044e-02 DIIS
   @DF-RHF iter   4:  -296.67701143310813   -1.47716e+00   7.99254e-03 DIIS
   @DF-RHF iter   5:  -296.72359652995027   -4.65851e-02   1.49501e-03 DIIS
   @DF-RHF iter   6:  -296.72632157263706   -2.72504e-03   1.58735e-04 DIIS
   @DF-RHF iter   7:  -296.72639062783247   -6.90552e-05   2.70457e-05 DIIS
   @DF-RHF iter   8:  -296.72639475459783   -4.12677e-06   6.26588e-06 DIIS
   @DF-RHF iter   9:  -296.72639491498109   -1.60383e-07   1.10572e-06 DIIS
   @DF-RHF iter  10:  -296.72639492004811   -5.06702e-09   2.83530e-07 DIIS
   @DF-RHF iter  11:  -296.72639492026758   -2.19472e-10   2.16656e-08 DIIS
   @DF-RHF iter  12:  -296.72639492026991   -2.33058e-12   3.03775e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436816     2Ap    -5.285338     3Ap    -5.285143  
       1App   -5.285087     4Ap    -1.978871     5Ap    -1.978824  
       2App   -1.978771     3App   -1.978561     6Ap    -1.978557  
       7Ap    -0.583618     4App   -0.105183     8Ap    -0.105069  
       9Ap    -0.104260  

    Virtual:                                                              

      10Ap     0.173894    11Ap     0.224838    12Ap     0.268615  
      13Ap     0.313965     5App    0.315548    14Ap     0.330143  
      15Ap     0.399446    16Ap     0.415960    17Ap     0.442581  
       6App    0.488581    18Ap     0.494600    19Ap     0.570419  
      20Ap     0.587087     7App    0.607898    21Ap     0.626744  
      22Ap     0.685372    23Ap     0.691159     8App    0.709473  
      24Ap     0.749277     9App    0.792242    25Ap     0.794735  
      10App    0.823441    26Ap     0.830144    27Ap     0.850284  
      28Ap     0.870465    29Ap     0.872152    11App    0.889921  
      30Ap     0.889957    12App    0.890342    31Ap     0.900769  
      13App    0.951017    32Ap     0.966068    33Ap     1.007957  
      34Ap     1.088859    35Ap     1.116575    36Ap     1.187156  
      37Ap     1.228174    38Ap     1.324270    39Ap     1.370246  
      14App    1.604845    40Ap     1.671611    41Ap     1.742921  
      42Ap     1.798884    43Ap     1.839318    44Ap     1.859902  
      45Ap     1.880668    46Ap     1.947622    15App    2.028032  
      47Ap     2.036686    16App    2.116819    48Ap     2.158138  
      17App    2.174515    49Ap     2.188364    18App    2.232715  
      50Ap     2.260637    19App    2.265553    20App    2.323452  
      51Ap     2.324450    21App    2.373226    52Ap     2.374413  
      53Ap     2.412014    54Ap     2.452151    55Ap     2.468483  
      22App    2.485498    56Ap     2.523213    23App    2.547638  
      57Ap     2.673735    58Ap     2.723053    59Ap     2.752385  
      24App    2.780209    60Ap     2.797463    25App    2.935656  
      61Ap     2.945300    26App    2.952484    62Ap     3.030604  
      63Ap     3.059680    64Ap     3.152945    27App    3.206993  
      65Ap     3.233064    66Ap     3.250262    67Ap     3.305587  
      68Ap     3.347748    69Ap     3.441520    70Ap     3.517541  
      28App    3.532822    71Ap     3.590330    72Ap     3.673767  
      73Ap     3.970576    29App    4.001176    30App    4.034566  
      31App    4.092350    32App    4.133211    33App    4.156487  
      34App    4.212077    35App    4.312004    74Ap     4.339118  
      75Ap     4.385385    36App    4.440548    76Ap     4.441405  
      37App    4.467513    77Ap     4.529425    78Ap     4.692242  
      79Ap     4.851475    80Ap     4.960382    81Ap     5.069525  
      82Ap     5.121032    38App    5.253794    83Ap     5.285265  
      84Ap     5.494662    85Ap     5.919520    86Ap     6.258651  
      87Ap     6.302568    88Ap     6.387541    89Ap     6.428015  
      39App   19.426736    90Ap    19.445911    91Ap    19.524399  
      92Ap    19.565206    93Ap    19.751800    94Ap    26.766835  
      95Ap    26.899261    96Ap    27.007673    97Ap    56.696321  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72639492026991

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2845941829646108
    Two-Electron Energy =                 228.5581992626946999
    Total Energy =                       -296.7263949202699109


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.733435168364     1.944088487580     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14221  B =      0.00498  C =      0.00481 [cm^-1]
  Rotational constants: A =   4263.21385  B =    149.24815  C =    144.33608 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4507207210E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73089616780743   -2.96731e+02   1.20139e-03 
   @DF-RHF iter   1:  -296.74241262830458   -1.15165e-02   1.59764e-04 
   @DF-RHF iter   2:  -296.74345189658976   -1.03927e-03   4.97851e-05 DIIS
   @DF-RHF iter   3:  -296.74359246097600   -1.40564e-04   1.23827e-05 DIIS
   @DF-RHF iter   4:  -296.74359635930745   -3.89833e-06   4.34100e-06 DIIS
   @DF-RHF iter   5:  -296.74359693332599   -5.74019e-07   9.20177e-07 DIIS
   @DF-RHF iter   6:  -296.74359697077074   -3.74447e-08   4.62015e-07 DIIS
   @DF-RHF iter   7:  -296.74359697831136   -7.54062e-09   5.85756e-08 DIIS
   @DF-RHF iter   8:  -296.74359697854686   -2.35502e-10   9.72996e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464642     2Ap    -5.312828     1App   -5.312827  
       3Ap    -5.312825     4Ap    -2.006728     2App   -2.006726  
       5Ap    -2.006726     6Ap    -2.006722     3App   -2.006721  
       7Ap    -0.607711     4App   -0.126112     8Ap    -0.126094  
       9Ap    -0.126064  

    Virtual:                                                              

      10Ap     0.119409    11Ap     0.148619    12Ap     0.180191  
       5App    0.183009    13Ap     0.186403    14Ap     0.188874  
       6App    0.207559    15Ap     0.207740    16Ap     0.228057  
      17Ap     0.240078    18Ap     0.259170     7App    0.266450  
      19Ap     0.278192     8App    0.289079    20Ap     0.294254  
      21Ap     0.310068    22Ap     0.314591    23Ap     0.324792  
       9App    0.329576    10App    0.335783    24Ap     0.343899  
      11App    0.351904    25Ap     0.357406    12App    0.368747  
      26Ap     0.370054    27Ap     0.379547    28Ap     0.385117  
      29Ap     0.392722    30Ap     0.404523    13App    0.421723  
      31Ap     0.425095    14App    0.426405    32Ap     0.427330  
      15App    0.433013    33Ap     0.450310    34Ap     0.462883  
      35Ap     0.473561    16App    0.479536    36Ap     0.484411  
      17App    0.486135    37Ap     0.490878    38Ap     0.499088  
      39Ap     0.527783    18App    0.529990    19App    0.541746  
      40Ap     0.543780    41Ap     0.552815    20App    0.561448  
      42Ap     0.569363    43Ap     0.581470    44Ap     0.585213  
      21App    0.595353    45Ap     0.596447    22App    0.600683  
      46Ap     0.610053    47Ap     0.619186    48Ap     0.646828  
      23App    0.655114    49Ap     0.657120    50Ap     0.663129  
      51Ap     0.672901    24App    0.680152    52Ap     0.687144  
      53Ap     0.703957    25App    0.714793    54Ap     0.716863  
      26App    0.722344    27App    0.723609    55Ap     0.735360  
      56Ap     0.740158    28App    0.753090    57Ap     0.757211  
      29App    0.764441    58Ap     0.772788    59Ap     0.790350  
      30App    0.800960    60Ap     0.802977    31App    0.807476  
      61Ap     0.814169    62Ap     0.831485    63Ap     0.842838  
      64Ap     0.854620    65Ap     0.855381    32App    0.885777  
      66Ap     0.886984    67Ap     0.898560    68Ap     0.900779  
      33App    0.920589    69Ap     0.959522    34App    0.973289  
      70Ap     0.983728    35App    1.007004    71Ap     1.021211  
      72Ap     1.028434    73Ap     1.048004    74Ap     1.069183  
      75Ap     1.117947    76Ap     1.122274    77Ap     1.130269  
      36App    1.134632    78Ap     1.198987    79Ap     1.218271  
      80Ap     1.271497    37App    1.332670    81Ap     1.333699  
      82Ap     1.358822    38App    1.386812    83Ap     1.386837  
      39App    1.388189    84Ap     1.392704    40App    1.393240  
      85Ap     1.410764    41App    1.413452    42App    1.423634  
      86Ap     1.431798    87Ap     1.442966    88Ap     1.455991  
      89Ap     1.463854    43App    1.467374    90Ap     1.481781  
      44App    1.498612    91Ap     1.500643    45App    1.505020  
      92Ap     1.522301    93Ap     1.538518    46App    1.539891  
      94Ap     1.566367    95Ap     1.589323    96Ap     1.594444  
      47App    1.607267    97Ap     1.612602    48App    1.625502  
      98Ap     1.641600    99Ap     1.661901    49App    1.662559  
     100Ap     1.669429   101Ap     1.690397    50App    1.695195  
      51App    1.701859   102Ap     1.710147   103Ap     1.718978  
      52App    1.725100   104Ap     1.732930   105Ap     1.747311  
      53App    1.763474   106Ap     1.779652   107Ap     1.791614  
      54App    1.811898   108Ap     1.825833   109Ap     1.847892  
     110Ap     1.870697   111Ap     1.879934   112Ap     1.898679  
      55App    1.904111   113Ap     1.908733   114Ap     1.931838  
     115Ap     1.954637    56App    1.958749    57App    2.030056  
     116Ap     2.030125    58App    2.032810   117Ap     2.041941  
      59App    2.047179   118Ap     2.080620   119Ap     2.094568  
     120Ap     2.115897   121Ap     2.154059    60App    2.167501  
     122Ap     2.212309   123Ap     2.229849    61App    2.242400  
     124Ap     2.275620    62App    2.283881   125Ap     2.388756  
     126Ap     2.448437    63App    2.471524    64App    2.496298  
     127Ap     2.502994   128Ap     2.517598   129Ap     2.565608  
     130Ap     2.600064   131Ap     2.608223    65App    2.695002  
     132Ap     2.705564    66App    2.774287   133Ap     2.807786  
     134Ap     2.885711   135Ap     2.968557   136Ap     3.001845  
     137Ap     3.149762   138Ap     3.204790   139Ap     3.205960  
     140Ap     3.327983   141Ap     3.362998   142Ap     3.566147  
     143Ap     3.607281    67App    3.716940    68App    3.749296  
     144Ap     3.749535    69App    3.750704   145Ap     3.751989  
      70App    3.764302   146Ap     3.766048   147Ap     3.791153  
      71App    3.795534   148Ap     3.805801    72App    3.840978  
      73App    3.921212   149Ap     3.929112    74App    3.941601  
      75App    3.951862    76App    3.993903   150Ap     3.999904  
     151Ap     4.027504    77App    4.028576    78App    4.111445  
      79App    4.114393   152Ap     4.135093   153Ap     4.138845  
     154Ap     4.162408   155Ap     4.227915   156Ap     4.251749  
      80App    4.268494   157Ap     4.295867   158Ap     4.317740  
      81App    4.335026   159Ap     4.336291   160Ap     4.414761  
      82App    4.416448    83App    4.455477   161Ap     4.470490  
      84App    4.485225   162Ap     4.495894   163Ap     4.540243  
      85App    4.572241   164Ap     4.593176   165Ap     4.646501  
      86App    4.680176   166Ap     4.682895    87App    4.687876  
     167Ap     4.691875    88App    4.717190    89App    4.742077  
     168Ap     4.748086   169Ap     4.770351    90App    4.787581  
      91App    4.792257   170Ap     4.796250   171Ap     4.819358  
     172Ap     4.829760   173Ap     4.870612    92App    4.876344  
      93App    4.882963   174Ap     4.892426    94App    4.925988  
      95App    4.931113   175Ap     4.937349    96App    4.952355  
     176Ap     4.952660    97App    4.965816   177Ap     4.973251  
      98App    4.979939   178Ap     4.996218    99App    5.012229  
     179Ap     5.021849   180Ap     5.046074   181Ap     5.056351  
     182Ap     5.088120   100App    5.105232   183Ap     5.127638  
     101App    5.143830   184Ap     5.152704   185Ap     5.176280  
     102App    5.215362   186Ap     5.240664   187Ap     5.267086  
     188Ap     5.278107   103App    5.322255   189Ap     5.337246  
     190Ap     5.370490   191Ap     5.416423   192Ap     5.477387  
     193Ap     5.506909   104App    5.526558   194Ap     5.542273  
     195Ap     5.578464   196Ap     5.619390   197Ap     5.657861  
     198Ap     5.719346   199Ap     5.828124   200Ap     5.880803  
     201Ap     5.903529   202Ap     5.968882   203Ap     5.985856  
     105App    6.012632   204Ap     6.126439   106App    6.128274  
     205Ap     6.241540   206Ap     6.261225   107App    6.273980  
     108App    6.360504   207Ap     6.397351   109App    6.418142  
     110App    6.506607   111App    6.516441   208Ap     6.518965  
     112App    6.564954   209Ap     6.605929   113App    6.650986  
     210Ap     6.663335   114App    6.807762   211Ap     6.815111  
     212Ap     6.836310   115App    6.840991   213Ap     6.980833  
     214Ap     7.022390   116App    7.103414   215Ap     7.161386  
     216Ap     7.183457   117App    7.251941   118App    7.345917  
     217Ap     7.356354   119App    7.385345   120App    7.428296  
     121App    7.467520   122App    7.473417   218Ap     7.504277  
     123App    7.567531   124App    7.616256   219Ap     7.645684  
     220Ap     7.719132   125App    7.794777   221Ap     7.886138  
     126App    7.933335   222Ap     7.975378   223Ap     7.999170  
     224Ap     8.104335   225Ap     8.146372   226Ap     8.231634  
     227Ap     8.382241   228Ap     8.427472   229Ap     8.738722  
     230Ap     8.766888   231Ap     8.887254   232Ap     8.901069  
     233Ap     8.992738   234Ap     9.475833   235Ap     9.524371  
     236Ap     9.563450   237Ap     9.637010   238Ap     9.868641  
     239Ap     9.888337   240Ap    11.519572   241Ap    11.716712  
     242Ap    14.988724   243Ap    15.048052   244Ap    15.404751  
     127App   35.499909   245Ap    35.509683   246Ap    35.584458  
     247Ap    43.831985   248Ap    67.421706   249Ap    67.600721  
     250Ap    94.745508   251Ap    94.828132   252Ap    95.297708  
     253Ap   118.973700  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359697854686

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6417472226108885
    Two-Electron Energy =                 227.8981502440640554
    Total Energy =                       -296.7435969785468615



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:   223.6224      Y:    91.8449      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -232.5689      Y:   -95.5195      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.9465      Y:    -3.6746      Z:     0.0000     Total:     9.6717

  Dipole Moment: [D]
     X:   -22.7396      Y:    -9.3399      Z:     0.0000     Total:    24.5830


*** tstop() called on g5 at Tue Mar 12 15:45:37 2019
Module time:
	user time   =      54.97 seconds =       0.92 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    2567.14 seconds =      42.79 minutes
	system time =      42.35 seconds =       0.71 minutes
	total time  =        907 seconds =      15.12 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:45:37 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435969785468615 [Eh]
	 Singles Energy            =      -0.0000000000002363 [Eh]
	 Same-Spin Energy          =      -0.2120049947896908 [Eh]
	 Opposite-Spin Energy      =      -0.3812382586332775 [Eh]
	 Correlation Energy        =      -0.5932432534232046 [Eh]
	 Total Energy              =    -297.3368402319700863 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706683315965636 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4574859103599330 [Eh]
	 SCS Correlation Energy    =      -0.5281542419567329 [Eh]
	 SCS Total Energy          =    -297.2717512205035746 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:45:41 2019
Module time:
	user time   =      12.02 seconds =       0.20 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2579.16 seconds =      42.99 minutes
	system time =      42.73 seconds =       0.71 minutes
	total time  =        911 seconds =      15.18 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33684023197009)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:45:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.733435168364     1.944088487580     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14221  B =      0.00498  C =      0.00481 [cm^-1]
  Rotational constants: A =   4263.21385  B =    149.24815  C =    144.33608 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7761837470E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09122202690756   -2.41091e+02   8.20814e-02 
   @DF-RHF iter   1:  -243.22965272961630   -2.13843e+00   1.04190e-02 
   @DF-RHF iter   2:  -243.36112507685098   -1.31472e-01   4.27415e-03 DIIS
   @DF-RHF iter   3:  -243.38502639129442   -2.39013e-02   1.01174e-03 DIIS
   @DF-RHF iter   4:  -243.38729463507931   -2.26824e-03   2.57522e-04 DIIS
   @DF-RHF iter   5:  -243.38744481906826   -1.50184e-04   9.22118e-05 DIIS
   @DF-RHF iter   6:  -243.38746979552459   -2.49765e-05   2.12651e-05 DIIS
   @DF-RHF iter   7:  -243.38747104622558   -1.25070e-06   5.96254e-06 DIIS
   @DF-RHF iter   8:  -243.38747113492752   -8.87019e-08   1.57483e-06 DIIS
   @DF-RHF iter   9:  -243.38747114157655   -6.64903e-09   4.46106e-07 DIIS
   @DF-RHF iter  10:  -243.38747114215957   -5.83015e-10   1.50606e-07 DIIS
   @DF-RHF iter  11:  -243.38747114222554   -6.59668e-11   4.48237e-08 DIIS
   @DF-RHF iter  12:  -243.38747114223196   -6.42331e-12   1.71347e-08 DIIS
   @DF-RHF iter  13:  -243.38747114223310   -1.13687e-12   5.90761e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793835     2Ap   -15.792122     3Ap   -15.792014  
       4Ap   -11.601079     5Ap   -11.447496     6Ap    -1.525452  
       7Ap    -1.389831     8Ap    -1.375716     9Ap    -1.136072  
      10Ap    -1.037860    11Ap    -0.979943    12Ap    -0.940639  
      13Ap    -0.865162    14Ap    -0.861586     1App   -0.827963  
      15Ap    -0.801280     2App   -0.746787    16Ap    -0.727888  
       3App   -0.623835     4App   -0.594407  

    Virtual:                                                              

      17Ap    -0.028558     5App    0.006760    18Ap     0.009833  
      19Ap     0.027361    20Ap     0.043160    21Ap     0.074399  
      22Ap     0.095630    23Ap     0.112706     6App    0.116587  
      24Ap     0.118100     7App    0.149618    25Ap     0.153995  
      26Ap     0.193309    27Ap     0.210784    28Ap     0.250213  
      29Ap     0.315485    30Ap     0.329873    31Ap     0.369548  
       8App    0.470430    32Ap     0.497158    33Ap     0.520377  
       9App    0.533847    34Ap     0.545481    35Ap     0.566014  
      36Ap     0.577952    37Ap     0.697081    38Ap     0.701382  
      10App    0.723508    39Ap     0.724704    40Ap     0.743119  
      41Ap     0.777760    42Ap     0.800234    11App    0.817703  
      12App    0.839261    43Ap     0.856461    44Ap     0.880471  
      45Ap     0.901797    46Ap     0.923852    13App    0.926908  
      47Ap     0.943409    14App    0.962250    48Ap     0.965725  
      15App    0.966117    49Ap     0.974458    50Ap     1.039499  
      16App    1.067657    51Ap     1.083718    52Ap     1.098684  
      53Ap     1.114896    54Ap     1.193087    55Ap     1.204353  
      17App    1.219669    18App    1.288789    19App    1.300391  
      56Ap     1.300952    20App    1.378114    21App    1.397947  
      57Ap     1.405998    58Ap     1.434317    59Ap     1.516477  
      22App    1.618359    23App    1.666595    60Ap     1.744598  
      61Ap     1.791868    24App    1.849562    62Ap     1.882741  
      25App    1.891295    63Ap     1.928631    26App    1.939926  
      64Ap     1.952163    65Ap     1.976910    66Ap     2.005744  
      67Ap     2.015617    27App    2.066018    68Ap     2.094658  
      69Ap     2.106391    70Ap     2.165078    71Ap     2.271386  
      72Ap     2.333345    73Ap     2.421583    28App    2.423635  
      74Ap     2.431439    75Ap     2.507630    76Ap     2.564596  
      29App    2.595305    77Ap     2.637295    30App    2.652878  
      31App    2.686377    32App    2.778290    78Ap     2.802373  
      33App    2.927595    34App    2.972905    79Ap     3.068419  
      35App    3.115652    80Ap     3.138631    81Ap     3.165677  
      82Ap     3.182755    83Ap     3.264142    84Ap     3.344237  
      85Ap     3.397247    86Ap     3.421266    87Ap     3.809501  
      88Ap     3.874680    36App    7.715137    89Ap     7.723266  
      90Ap     7.769035    91Ap     9.174295    37App   10.145936  
      92Ap    10.146645    38App   10.146703    93Ap    10.148494  
      94Ap    10.189909    39App   53.929999    95Ap    53.963469  
      96Ap    54.168874    97Ap   128.406614  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38747114223310

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390706476704054
    Two-Electron Energy =                 266.1085676211099553
    Total Energy =                       -243.3874711422330961


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.733435168364     1.944088487580     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14221  B =      0.00498  C =      0.00481 [cm^-1]
  Rotational constants: A =   4263.21385  B =    149.24815  C =    144.33608 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4507207210E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52193482461058   -2.43522e+02   1.33732e-02 
   @DF-RHF iter   1:  -243.66290527910161   -1.40970e-01   4.22702e-04 
   @DF-RHF iter   2:  -243.66384047114636   -9.35192e-04   7.48783e-05 DIIS
   @DF-RHF iter   3:  -243.66390407591177   -6.36048e-05   2.75871e-05 DIIS
   @DF-RHF iter   4:  -243.66391353669823   -9.46079e-06   7.08577e-06 DIIS
   @DF-RHF iter   5:  -243.66391449602759   -9.59329e-07   1.82897e-06 DIIS
   @DF-RHF iter   6:  -243.66391454767125   -5.16437e-08   6.80094e-07 DIIS
   @DF-RHF iter   7:  -243.66391455638157   -8.71032e-09   1.36132e-07 DIIS
   @DF-RHF iter   8:  -243.66391455672738   -3.45807e-10   5.53806e-08 DIIS
   @DF-RHF iter   9:  -243.66391455678479   -5.74119e-11   1.34017e-08 DIIS
   @DF-RHF iter  10:  -243.66391455678988   -5.08749e-12   5.26454e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789434     3Ap   -15.787261  
       4Ap   -11.595728     5Ap   -11.440118     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938350  
      13Ap    -0.861702    14Ap    -0.858979     1App   -0.826240  
      15Ap    -0.797592     2App   -0.745551    16Ap    -0.727185  
       3App   -0.622282     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084666    18Ap    -0.059197    19Ap    -0.055934  
       5App   -0.044071    20Ap    -0.033796    21Ap    -0.028451  
      22Ap    -0.010834     6App   -0.010331    23Ap    -0.007607  
      24Ap     0.006828     7App    0.018507    25Ap     0.031880  
      26Ap     0.042883     8App    0.047449    27Ap     0.053346  
       9App    0.062577    28Ap     0.063628    10App    0.072124  
      29Ap     0.075469    30Ap     0.088849    11App    0.093269  
      31Ap     0.098614    12App    0.116374    32Ap     0.119789  
      33Ap     0.121804    13App    0.124604    34Ap     0.130577  
      35Ap     0.135958    14App    0.141701    36Ap     0.153885  
      37Ap     0.159908    38Ap     0.169425    39Ap     0.175560  
      15App    0.177241    40Ap     0.180977    16App    0.187596  
      17App    0.196640    41Ap     0.203818    42Ap     0.212190  
      43Ap     0.217669    44Ap     0.225394    18App    0.233023  
      45Ap     0.234704    46Ap     0.240588    19App    0.258479  
      47Ap     0.260941    48Ap     0.264101    49Ap     0.274826  
      50Ap     0.290697    20App    0.292511    51Ap     0.300490  
      21App    0.313267    52Ap     0.315983    53Ap     0.327656  
      22App    0.330207    23App    0.341370    54Ap     0.348482  
      55Ap     0.356885    56Ap     0.368231    57Ap     0.372803  
      24App    0.385399    58Ap     0.398202    59Ap     0.403788  
      60Ap     0.415623    25App    0.419801    61Ap     0.421279  
      62Ap     0.426865    63Ap     0.429840    26App    0.441428  
      64Ap     0.453786    65Ap     0.457053    66Ap     0.471569  
      27App    0.478454    67Ap     0.509707    68Ap     0.519449  
      69Ap     0.527404    28App    0.534196    29App    0.539037  
      30App    0.560520    70Ap     0.563333    71Ap     0.572701  
      31App    0.583834    72Ap     0.585888    32App    0.598330  
      33App    0.606164    73Ap     0.613267    74Ap     0.621058  
      34App    0.629058    75Ap     0.639783    76Ap     0.654357  
      35App    0.664269    77Ap     0.664778    78Ap     0.699790  
      79Ap     0.700776    80Ap     0.726388    36App    0.738184  
      81Ap     0.742752    82Ap     0.759015    83Ap     0.762194  
      37App    0.769720    84Ap     0.770471    38App    0.791824  
      85Ap     0.793575    86Ap     0.820947    87Ap     0.838417  
      88Ap     0.868890    89Ap     0.886596    90Ap     0.917844  
      39App    0.927599    91Ap     0.953846    92Ap     0.955497  
      40App    0.963197    93Ap     0.979237    41App    0.983211  
      94Ap     0.998839    95Ap     1.017133    96Ap     1.022840  
      97Ap     1.049603    42App    1.056111    43App    1.065391  
      98Ap     1.076749    44App    1.089446    45App    1.113538  
      99Ap     1.124390   100Ap     1.132242    46App    1.171248  
     101Ap     1.175119    47App    1.205690   102Ap     1.206009  
     103Ap     1.219211    48App    1.243410   104Ap     1.272638  
     105Ap     1.286983    49App    1.289392   106Ap     1.308533  
     107Ap     1.341445    50App    1.371378   108Ap     1.380689  
     109Ap     1.383006   110Ap     1.413984   111Ap     1.439726  
     112Ap     1.466054   113Ap     1.492578    51App    1.506609  
     114Ap     1.520714    52App    1.560273   115Ap     1.569801  
     116Ap     1.598761   117Ap     1.620114   118Ap     1.633766  
      53App    1.639792   119Ap     1.679144    54App    1.682723  
      55App    1.715265   120Ap     1.731743   121Ap     1.841173  
      56App    1.846142    57App    1.849579    58App    1.859026  
     122Ap     1.859657    59App    1.862002   123Ap     1.866201  
     124Ap     1.880144    60App    1.891508    61App    1.906289  
     125Ap     1.918654   126Ap     1.928380   127Ap     1.933630  
     128Ap     1.946799   129Ap     1.954519    62App    1.982269  
     130Ap     1.991345   131Ap     2.001928   132Ap     2.018556  
     133Ap     2.052227   134Ap     2.107864    63App    2.174868  
      64App    2.193921   135Ap     2.199710    65App    2.203178  
     136Ap     2.233486   137Ap     2.260564   138Ap     2.283458  
     139Ap     2.341801   140Ap     2.397669   141Ap     2.413450  
     142Ap     2.462972   143Ap     2.534481    66App    2.556337  
      67App    2.603958   144Ap     2.640858    68App    2.690294  
     145Ap     2.763066   146Ap     2.802675   147Ap     2.836922  
      69App    2.884122   148Ap     2.894281   149Ap     2.930168  
     150Ap     2.941076   151Ap     2.975667    70App    2.991986  
      71App    3.005148   152Ap     3.035081   153Ap     3.046620  
     154Ap     3.060743    72App    3.065601    73App    3.139073  
      74App    3.158147   155Ap     3.160190    75App    3.186417  
     156Ap     3.207759   157Ap     3.245700   158Ap     3.277038  
      76App    3.281450   159Ap     3.284369    77App    3.296091  
      78App    3.299200   160Ap     3.317455    79App    3.326068  
     161Ap     3.340583    80App    3.356255   162Ap     3.368507  
     163Ap     3.420758   164Ap     3.432888   165Ap     3.464170  
      81App    3.486759    82App    3.522892   166Ap     3.551511  
     167Ap     3.571817   168Ap     3.587781    83App    3.590309  
      84App    3.630370   169Ap     3.639576    85App    3.658166  
     170Ap     3.663753   171Ap     3.698507    86App    3.735354  
     172Ap     3.746589   173Ap     3.801762    87App    3.823034  
     174Ap     3.877359    88App    3.902095   175Ap     3.930839  
      89App    3.933009   176Ap     3.944156    90App    4.019701  
     177Ap     4.033084    91App    4.042683   178Ap     4.052858  
     179Ap     4.099578    92App    4.124517   180Ap     4.130910  
     181Ap     4.173864    93App    4.180001    94App    4.206318  
     182Ap     4.213399    95App    4.216596   183Ap     4.233671  
      96App    4.239022   184Ap     4.249981   185Ap     4.282537  
      97App    4.288608   186Ap     4.315994    98App    4.347318  
     187Ap     4.357004    99App    4.388325   188Ap     4.429289  
     189Ap     4.433853   100App    4.454800   190Ap     4.472366  
     191Ap     4.506793   192Ap     4.533644   193Ap     4.566643  
     194Ap     4.583429   195Ap     4.604730   196Ap     4.631783  
     101App    4.671113   197Ap     4.715167   198Ap     4.825221  
     199Ap     4.873397   200Ap     4.918000   201Ap     4.944366  
     202Ap     4.954295   102App    4.975635   103App    4.981103  
     203Ap     4.995326   104App    5.015717   204Ap     5.028530  
     105App    5.043292   106App    5.080594   205Ap     5.118225  
     107App    5.143033   108App    5.202119   206Ap     5.249091  
     109App    5.271136   207Ap     5.273102   208Ap     5.336417  
     209Ap     5.386341   110App    5.394772   111App    5.400657  
     210Ap     5.458222   211Ap     5.499643   112App    5.515930  
     212Ap     5.556829   213Ap     5.566440   113App    5.571177  
     114App    5.611187   214Ap     5.633804   215Ap     5.676570  
     115App    5.744909   216Ap     5.779909   116App    5.795698  
     217Ap     5.820561   117App    5.851281   118App    5.866776  
     218Ap     5.886532   219Ap     5.942491   220Ap     5.987330  
     119App    6.012896   221Ap     6.038494   120App    6.085544  
     222Ap     6.108577   223Ap     6.150010   224Ap     6.175787  
     225Ap     6.321303   226Ap     6.442279   227Ap     6.601118  
     228Ap     6.739015   229Ap     6.821234   230Ap     6.973537  
     231Ap     7.050779   232Ap     7.131373   233Ap     7.167208  
     234Ap     7.319438   121App   10.024127   235Ap    10.036811  
     122App   10.080375   236Ap    10.080654   123App   10.080867  
     237Ap    10.084321   124App   10.089807   238Ap    10.100681  
     239Ap    10.110588   240Ap    10.145773   125App   12.559129  
     241Ap    12.564088   126App   12.569780   242Ap    12.608119  
     243Ap    12.653990   244Ap    16.995745   245Ap    24.417028  
     246Ap    24.737248   247Ap    34.026562   248Ap    34.081279  
     249Ap    34.539545   127App   84.015342   250Ap    84.026768  
     251Ap    84.113446   252Ap    88.192283   253Ap   288.967521  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391455678988

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987723243805249
    Two-Electron Energy =                 266.3918258832632660
    Total Energy =                       -243.6639145567899050



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g5 at Tue Mar 12 15:46:00 2019
Module time:
	user time   =      59.33 seconds =       0.99 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    2638.51 seconds =      43.98 minutes
	system time =      43.47 seconds =       0.72 minutes
	total time  =        930 seconds =      15.50 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:46:00 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639145567898765 [Eh]
	 Singles Energy            =      -0.0000000000001110 [Eh]
	 Same-Spin Energy          =      -0.2392948913501048 [Eh]
	 Opposite-Spin Energy      =      -0.8067877561084263 [Eh]
	 Correlation Energy        =      -1.0460826474586422 [Eh]
	 Total Energy              =    -244.7099972042485092 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797649637833683 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681453073301116 [Eh]
	 SCS Correlation Energy    =      -1.0479102711135908 [Eh]
	 SCS Total Energy          =    -244.7118248279034560 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:46:04 2019
Module time:
	user time   =      13.23 seconds =       0.22 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2651.74 seconds =      44.20 minutes
	system time =      43.97 seconds =       0.73 minutes
	total time  =        934 seconds =      15.57 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70999720424851)

   ==> 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 g5
*** at Tue Mar 12 15:46:04 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.733435168364     1.944088487580     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14221  B =      0.00498  C =      0.00481 [cm^-1]
  Rotational constants: A =   4263.21385  B =    149.24815  C =    144.33608 [MHz]
  Nuclear repulsion =  298.790033672868731

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7761837470E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41788972199419   -2.88418e+02   2.56552e-01 
   @DF-RHF iter   1:  -426.57083550168073   -1.38153e+02   2.48402e-01 
   @DF-RHF iter   2:  -416.25822706243730    1.03126e+01   2.06871e-01 DIIS
   @DF-RHF iter   3:  -495.38532620190193   -7.91271e+01   1.35643e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -464.03903804745511    3.13463e+01   1.00841e-01 DIIS
   @DF-RHF iter   5:  -514.41725439587958   -5.03782e+01   8.94126e-02 DIIS
   @DF-RHF iter   6:  -521.19395974784686   -6.77671e+00   6.46651e-02 DIIS
   @DF-RHF iter   7:  -539.46199047229493   -1.82680e+01   2.19924e-02 DIIS
   @DF-RHF iter   8:  -539.12925930400638    3.32731e-01   1.72817e-02 DIIS
   @DF-RHF iter   9:  -540.17572937608577   -1.04647e+00   4.73329e-03 DIIS
   @DF-RHF iter  10:  -540.22906185892839   -5.33325e-02   1.27935e-03 DIIS
   @DF-RHF iter  11:  -540.23415672171541   -5.09486e-03   6.94075e-04 DIIS
   @DF-RHF iter  12:  -540.23505598565282   -8.99264e-04   4.42946e-04 DIIS
   @DF-RHF iter  13:  -540.23529627777907   -2.40292e-04   2.95159e-04 DIIS
   @DF-RHF iter  14:  -540.23541291330412   -1.16636e-04   1.60365e-04 DIIS
   @DF-RHF iter  15:  -540.23546761411080   -5.47008e-05   3.66930e-05 DIIS
   @DF-RHF iter  16:  -540.23547301425015   -5.40014e-06   8.54018e-06 DIIS
   @DF-RHF iter  17:  -540.23547327003143   -2.55781e-07   3.04505e-06 DIIS
   @DF-RHF iter  18:  -540.23547329651535   -2.64839e-08   8.79438e-07 DIIS
   @DF-RHF iter  19:  -540.23547329896508   -2.44972e-09   2.16442e-07 DIIS
   @DF-RHF iter  20:  -540.23547329908354   -1.18462e-10   4.90749e-08 DIIS
   @DF-RHF iter  21:  -540.23547329909115   -7.61702e-12   1.55522e-08 DIIS
   @DF-RHF iter  22:  -540.23547329909195   -7.95808e-13   4.27798e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.689498     2Ap   -15.674424     3Ap   -15.658818  
       4Ap   -11.483778     5Ap   -11.350231     6Ap    -7.563692  
       7Ap    -5.413142     8Ap    -5.411639     1App   -5.411348  
       9Ap    -2.106764    10Ap    -2.106322     2App   -2.106019  
       3App   -2.104471    11Ap    -2.104459    12Ap    -1.409402  
      13Ap    -1.276377    14Ap    -1.255182    15Ap    -1.029729  
      16Ap    -0.925321    17Ap    -0.863237    18Ap    -0.822404  
      19Ap    -0.755732    20Ap    -0.735798     4App   -0.718241  
      21Ap    -0.708394    22Ap    -0.690850     5App   -0.641882  
      23Ap    -0.628582     6App   -0.510861     7App   -0.475995  
      24Ap    -0.234398    25Ap    -0.228184     8App   -0.227211  

    Virtual:                                                              

      26Ap     0.091621     9App    0.120634    27Ap     0.124548  
      28Ap     0.155739    29Ap     0.172472    30Ap     0.191908  
      10App    0.205596    31Ap     0.217384    32Ap     0.256947  
      33Ap     0.298378    34Ap     0.335762    35Ap     0.432565  
      36Ap     0.436478    37Ap     0.479602    11App    0.570127  
      38Ap     0.572758    39Ap     0.606826    40Ap     0.625596  
      12App    0.644565    41Ap     0.657004    42Ap     0.674721  
      13App    0.702332    43Ap     0.702373    44Ap     0.716575  
      45Ap     0.732441    46Ap     0.759523    14App    0.764381  
      47Ap     0.767331    15App    0.767428    48Ap     0.791835  
      49Ap     0.804357    50Ap     0.806492    16App    0.817252  
      51Ap     0.842426    52Ap     0.853665    53Ap     0.879152  
      17App    0.926341    54Ap     0.960169    18App    0.963160  
      55Ap     0.987942    56Ap     1.038470    19App    1.041752  
      57Ap     1.056754    58Ap     1.152139    59Ap     1.218711  
      60Ap     1.251083    61Ap     1.311585    20App    1.324173  
      21App    1.394781    62Ap     1.417726    22App    1.430910  
      23App    1.496904    24App    1.517005    63Ap     1.522820  
      64Ap     1.546891    65Ap     1.620497    25App    1.711853  
      26App    1.775850    66Ap     1.853188    67Ap     1.919855  
      27App    1.954585    68Ap     1.986429    28App    1.998639  
      69Ap     2.034074    29App    2.062855    70Ap     2.065019  
      71Ap     2.086350    72Ap     2.119133    73Ap     2.134750  
      30App    2.171150    74Ap     2.214138    75Ap     2.221338  
      76Ap     2.276062    77Ap     2.387217    78Ap     2.441809  
      31App    2.526075    79Ap     2.532681    80Ap     2.555515  
      81Ap     2.616598    82Ap     2.677659    32App    2.714059  
      83Ap     2.753248    33App    2.768567    34App    2.802938  
      35App    2.890000    84Ap     2.903120    36App    3.039319  
      37App    3.091104    85Ap     3.172134    38App    3.217112  
      86Ap     3.243452    87Ap     3.278744    88Ap     3.309131  
      89Ap     3.378347    90Ap     3.463238    91Ap     3.522808  
      92Ap     3.534024    93Ap     3.930977    94Ap     3.991264  
      39App   19.300807    95Ap    19.319890    96Ap    19.435207  
      97Ap    56.569526  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23547329909195

   => Energetics <=

    Nuclear Repulsion Energy =            298.7900336728687307
    One-Electron Energy =               -1441.4062424953040136
    Two-Electron Energy =                 602.3807355233433327
    Total Energy =                       -540.2354732990919501


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.733435168364     1.944088487580     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14221  B =      0.00498  C =      0.00481 [cm^-1]
  Rotational constants: A =   4263.21385  B =    149.24815  C =    144.33608 [MHz]
  Nuclear repulsion =  298.790033672868731

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4507207210E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37451075489696   -5.40375e+02   1.34284e-02 
   @DF-RHF iter   1:  -540.52545837736102   -1.50948e-01   4.47710e-04 
   @DF-RHF iter   2:  -540.52713499607398   -1.67662e-03   8.89237e-05 DIIS
   @DF-RHF iter   3:  -540.52728484040017   -1.49844e-04   3.60021e-05 DIIS
   @DF-RHF iter   4:  -540.52730594365369   -2.11033e-05   1.04210e-05 DIIS
   @DF-RHF iter   5:  -540.52730978995112   -3.84630e-06   3.27186e-06 DIIS
   @DF-RHF iter   6:  -540.52731009452225   -3.04571e-07   1.26131e-06 DIIS
   @DF-RHF iter   7:  -540.52731015874167   -6.42194e-08   2.65346e-07 DIIS
   @DF-RHF iter   8:  -540.52731016139569   -2.65402e-09   1.12058e-07 DIIS
   @DF-RHF iter   9:  -540.52731016171208   -3.16390e-10   2.59802e-08 DIIS
   @DF-RHF iter  10:  -540.52731016173425   -2.21689e-11   1.15238e-08 DIIS
   @DF-RHF iter  11:  -540.52731016173698   -2.72848e-12   2.79659e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.684517     2Ap   -15.672211     3Ap   -15.655479  
       4Ap   -11.478690     5Ap   -11.341984     6Ap    -7.584709  
       7Ap    -5.433394     8Ap    -5.432701     1App   -5.432551  
       9Ap    -2.127393    10Ap    -2.127159     2App   -2.126983  
       3App   -2.126191    11Ap    -2.126184    12Ap    -1.419381  
      13Ap    -1.287235    14Ap    -1.266942    15Ap    -1.036468  
      16Ap    -0.929288    17Ap    -0.860949    18Ap    -0.820035  
      19Ap    -0.752433    20Ap    -0.736354    21Ap    -0.724921  
       4App   -0.716520    22Ap    -0.686843     5App   -0.639770  
      23Ap    -0.626940     6App   -0.509129     7App   -0.474916  
      24Ap    -0.251329    25Ap    -0.244793     8App   -0.243828  

    Virtual:                                                              

      26Ap     0.013287    27Ap     0.039271    28Ap     0.060880  
      29Ap     0.081550    30Ap     0.084258     9App    0.086650  
      10App    0.099734    11App    0.107093    31Ap     0.108870  
      32Ap     0.113633    33Ap     0.117834    34Ap     0.143787  
      12App    0.151436    35Ap     0.156776    36Ap     0.160611  
      13App    0.164724    14App    0.197338    37Ap     0.198509  
      38Ap     0.200329    15App    0.208508    39Ap     0.208988  
      40Ap     0.221159    16App    0.234965    41Ap     0.235958  
      42Ap     0.246342    17App    0.247995    43Ap     0.254049  
      44Ap     0.264718    45Ap     0.273823    46Ap     0.276090  
      18App    0.277328    47Ap     0.293950    48Ap     0.301421  
      19App    0.302753    20App    0.307044    49Ap     0.312890  
      50Ap     0.322108    51Ap     0.326293    21App    0.333026  
      52Ap     0.338031    53Ap     0.349978    22App    0.353010  
      54Ap     0.359548    55Ap     0.370646    56Ap     0.382492  
      23App    0.394545    57Ap     0.401357    24App    0.412373  
      58Ap     0.415616    59Ap     0.422782    25App    0.423107  
      60Ap     0.432062    26App    0.443572    61Ap     0.450894  
      62Ap     0.456382    27App    0.466416    63Ap     0.474517  
      64Ap     0.481272    28App    0.487045    65Ap     0.496848  
      66Ap     0.505442    67Ap     0.516740    68Ap     0.525449  
      29App    0.527119    69Ap     0.530410    70Ap     0.534086  
      30App    0.546278    71Ap     0.548911    72Ap     0.563243  
      73Ap     0.566133    31App    0.580780    74Ap     0.586936  
      32App    0.606252    75Ap     0.612999    33App    0.621072  
      76Ap     0.625745    77Ap     0.631954    34App    0.639069  
      78Ap     0.648058    35App    0.656610    79Ap     0.659846  
      80Ap     0.674716    81Ap     0.686895    36App    0.692653  
      82Ap     0.715299    37App    0.724331    83Ap     0.736120  
      38App    0.769246    84Ap     0.771375    85Ap     0.796214  
      86Ap     0.811766    87Ap     0.830775    39App    0.835820  
      88Ap     0.857241    89Ap     0.862520    90Ap     0.874268  
      40App    0.881074    91Ap     0.900447    41App    0.900773  
      92Ap     0.924488    93Ap     0.951104    94Ap     0.973601  
      95Ap     0.988568    96Ap     1.005315    42App    1.031281  
      97Ap     1.032460    98Ap     1.062839    43App    1.068027  
      99Ap     1.070181   100Ap     1.091699    44App    1.101677  
     101Ap     1.120100   102Ap     1.135933   103Ap     1.155724  
      45App    1.162186   104Ap     1.171380    46App    1.172283  
     105Ap     1.185983    47App    1.196568    48App    1.226186  
     106Ap     1.240579   107Ap     1.259862    49App    1.266631  
      50App    1.269462   108Ap     1.270290   109Ap     1.283202  
      51App    1.283337   110Ap     1.295744    52App    1.307359  
     111Ap     1.312239    53App    1.314761   112Ap     1.338084  
     113Ap     1.350063    54App    1.353850   114Ap     1.388529  
      55App    1.396116   115Ap     1.400001   116Ap     1.420064  
     117Ap     1.460195   118Ap     1.481699    56App    1.481930  
     119Ap     1.486808   120Ap     1.525264   121Ap     1.551718  
      57App    1.586081   122Ap     1.587898   123Ap     1.590944  
     124Ap     1.610463    58App    1.618839   125Ap     1.644662  
      59App    1.675952   126Ap     1.680883   127Ap     1.700998  
     128Ap     1.721423   129Ap     1.733845    60App    1.740838  
     130Ap     1.755813   131Ap     1.788426    61App    1.802530  
      62App    1.823695   132Ap     1.831903    63App    1.912827  
     133Ap     1.919782    64App    1.925269   134Ap     1.954326  
      65App    1.965863   135Ap     1.988185    66App    2.004068  
     136Ap     2.023849   137Ap     2.037174   138Ap     2.061529  
     139Ap     2.096774    67App    2.096889   140Ap     2.107968  
     141Ap     2.140255   142Ap     2.166636   143Ap     2.230280  
      68App    2.280777   144Ap     2.372599   145Ap     2.431538  
     146Ap     2.502491   147Ap     2.527717   148Ap     2.576069  
     149Ap     2.649159    69App    2.671514    70App    2.720581  
     150Ap     2.749287    71App    2.801679   151Ap     2.871795  
     152Ap     2.911340   153Ap     2.946459    72App    2.983678  
     154Ap     3.008910   155Ap     3.037855   156Ap     3.053984  
     157Ap     3.089359    73App    3.089712    74App    3.114878  
     158Ap     3.144018   159Ap     3.159518   160Ap     3.177298  
      75App    3.182397    76App    3.239533    77App    3.259579  
     161Ap     3.271996    78App    3.302179   162Ap     3.314736  
     163Ap     3.359716   164Ap     3.388952    79App    3.395613  
     165Ap     3.399835    80App    3.405069    81App    3.414479  
     166Ap     3.427914    82App    3.441683   167Ap     3.452183  
      83App    3.475292   168Ap     3.482000   169Ap     3.533215  
     170Ap     3.544475   171Ap     3.579403    84App    3.582978  
      85App    3.630024    86App    3.630728   172Ap     3.630746  
      87App    3.631260   173Ap     3.640567    88App    3.648129  
     174Ap     3.658138   175Ap     3.673970   176Ap     3.683188  
     177Ap     3.692029   178Ap     3.703747    89App    3.711120  
      90App    3.735721   179Ap     3.758558    91App    3.761134  
     180Ap     3.777002   181Ap     3.810182    92App    3.851454  
     182Ap     3.862820   183Ap     3.907647    93App    3.934959  
     184Ap     3.980302    94App    4.012166   185Ap     4.036289  
     186Ap     4.054856    95App    4.064667    96App    4.126690  
     187Ap     4.150297    97App    4.159380   188Ap     4.164579  
     189Ap     4.214997    98App    4.241808   190Ap     4.246651  
      99App    4.285760   100App    4.313746   191Ap     4.318843  
     101App    4.336605   192Ap     4.337001   102App    4.361071  
     193Ap     4.361697   194Ap     4.398185   103App    4.404100  
     195Ap     4.443998   104App    4.461520   196Ap     4.466380  
     105App    4.496923   197Ap     4.538708   198Ap     4.543020  
     106App    4.555468   199Ap     4.586570   200Ap     4.616322  
     201Ap     4.649933   202Ap     4.681688   203Ap     4.697519  
     204Ap     4.716433   205Ap     4.741854   107App    4.772158  
     206Ap     4.834336   207Ap     4.912260   208Ap     4.958741  
     209Ap     4.995220   210Ap     5.023055   211Ap     5.047604  
     108App    5.085885   212Ap     5.095709   109App    5.102712  
     213Ap     5.112589   110App    5.124652   214Ap     5.140912  
     111App    5.156547   112App    5.206931   215Ap     5.243499  
     113App    5.253922   114App    5.308753   216Ap     5.360913  
     115App    5.376265   217Ap     5.376871   218Ap     5.457955  
     219Ap     5.490895   116App    5.508664   117App    5.512913  
     220Ap     5.567936   221Ap     5.610853   118App    5.630580  
     119App    5.669090   222Ap     5.669598   223Ap     5.678079  
     120App    5.721659   224Ap     5.737246   225Ap     5.790395  
     121App    5.861014   226Ap     5.888933   122App    5.913208  
     227Ap     5.935800   123App    5.952254   124App    5.980678  
     228Ap     5.990226   229Ap     6.065645   230Ap     6.108031  
     125App    6.136860   231Ap     6.156374   126App    6.201400  
     232Ap     6.218545   233Ap     6.263479   234Ap     6.291704  
     235Ap     6.441205   236Ap     6.560117   237Ap     6.720501  
     238Ap     6.852243   239Ap     6.943241   240Ap     7.099415  
     241Ap     7.169042   242Ap     7.244947   243Ap     7.290160  
     244Ap     7.438232   245Ap    24.533411   246Ap    24.836034  
     247Ap    34.137765   248Ap    34.205030   249Ap    34.657475  
     127App   35.380088   250Ap    35.389798   251Ap    35.464469  
     252Ap    43.712106   253Ap   118.853591  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52731016173698

   => Energetics <=

    Nuclear Repulsion Energy =            298.7900336728687307
    One-Electron Energy =               -1441.4782481366632965
    Two-Electron Energy =                 602.1609043020575882
    Total Energy =                       -540.5273101617369775



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:   223.6224      Y:    91.8449      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -231.2434      Y:   -94.4717      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.6210      Y:    -2.6268      Z:     0.0000     Total:     8.0610

  Dipole Moment: [D]
     X:   -19.3707      Y:    -6.6768      Z:     0.0000     Total:    20.4891


*** tstop() called on g5 at Tue Mar 12 15:46:25 2019
Module time:
	user time   =      64.51 seconds =       1.08 minutes
	system time =       0.88 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    2716.28 seconds =      45.27 minutes
	system time =      44.85 seconds =       0.75 minutes
	total time  =        955 seconds =      15.92 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:46:25 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5273101617369775 [Eh]
	 Singles Energy            =      -0.0000000000000458 [Eh]
	 Same-Spin Energy          =      -0.4536018020963679 [Eh]
	 Opposite-Spin Energy      =      -1.1905098818744162 [Eh]
	 Correlation Energy        =      -1.6441116839708299 [Eh]
	 Total Energy              =    -542.1714218457077550 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1512006006987893 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4286118582492995 [Eh]
	 SCS Correlation Energy    =      -1.5798124589481346 [Eh]
	 SCS Total Energy          =    -542.1071226206851179 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:46:30 2019
Module time:
	user time   =      16.17 seconds =       0.27 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2732.46 seconds =      45.54 minutes
	system time =      45.39 seconds =       0.76 minutes
	total time  =        960 seconds =      16.00 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17142184570775)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046837436219        0.000000000000        0.000000000000
        2     -542.171421845708      -78.177900506373      -78.177900506373

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.1   -78.177901
Molecule: Setting geometry variable R to 3.200000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:46:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.833263947989     1.949937825889     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14182  B =      0.00480  C =      0.00465 [cm^-1]
  Rotational constants: A =   4251.63606  B =    143.98543  C =    139.39595 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7767531629E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96962618129519   -3.09696e+01   2.49848e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -163.80864796794648   -1.32839e+02   2.74189e-01 
   @DF-RHF iter   2:  -290.12519432372056   -1.26317e+02   1.53836e-01 DIIS
   @DF-RHF iter   3:  -295.19402577465570   -5.06883e+00   3.25889e-02 DIIS
   @DF-RHF iter   4:  -296.67681717736752   -1.48279e+00   8.00914e-03 DIIS
   @DF-RHF iter   5:  -296.72352465735702   -4.67075e-02   1.50536e-03 DIIS
   @DF-RHF iter   6:  -296.72627833690285   -2.75368e-03   1.55187e-04 DIIS
   @DF-RHF iter   7:  -296.72634693610564   -6.85992e-05   2.68672e-05 DIIS
   @DF-RHF iter   8:  -296.72635104654955   -4.11044e-06   6.27455e-06 DIIS
   @DF-RHF iter   9:  -296.72635120812066   -1.61571e-07   1.13536e-06 DIIS
   @DF-RHF iter  10:  -296.72635121319547   -5.07481e-09   2.78979e-07 DIIS
   @DF-RHF iter  11:  -296.72635121339829   -2.02817e-10   2.08002e-08 DIIS
   @DF-RHF iter  12:  -296.72635121340051   -2.21689e-12   2.87716e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436707     2Ap    -5.285230     3Ap    -5.285031  
       1App   -5.284979     4Ap    -1.978762     5Ap    -1.978713  
       2App   -1.978663     3App   -1.978449     6Ap    -1.978445  
       7Ap    -0.583522     4App   -0.105087     8Ap    -0.104984  
       9Ap    -0.104190  

    Virtual:                                                              

      10Ap     0.172582    11Ap     0.223458    12Ap     0.266303  
      13Ap     0.312133     5App    0.314553    14Ap     0.328362  
      15Ap     0.396848    16Ap     0.413700    17Ap     0.439874  
       6App    0.486587    18Ap     0.492264    19Ap     0.568443  
      20Ap     0.584388     7App    0.606562    21Ap     0.625176  
      22Ap     0.683517    23Ap     0.688657     8App    0.707567  
      24Ap     0.746093     9App    0.790260    25Ap     0.791839  
      10App    0.823206    26Ap     0.828872    27Ap     0.850894  
      28Ap     0.868962    29Ap     0.871350    11App    0.890025  
      30Ap     0.890048    12App    0.890424    31Ap     0.898256  
      13App    0.948802    32Ap     0.954964    33Ap     1.004768  
      34Ap     1.084619    35Ap     1.107578    36Ap     1.183335  
      37Ap     1.220854    38Ap     1.322129    39Ap     1.368466  
      14App    1.603787    40Ap     1.670168    41Ap     1.741599  
      42Ap     1.796126    43Ap     1.836705    44Ap     1.856375  
      45Ap     1.875951    46Ap     1.945883    15App    2.026772  
      47Ap     2.034581    16App    2.115634    48Ap     2.155946  
      17App    2.170872    49Ap     2.186130    18App    2.231539  
      50Ap     2.259291    19App    2.264510    51Ap     2.320179  
      20App    2.320898    21App    2.371144    52Ap     2.371402  
      53Ap     2.410447    54Ap     2.449472    55Ap     2.465299  
      22App    2.483464    56Ap     2.520916    23App    2.545395  
      57Ap     2.671776    58Ap     2.721070    59Ap     2.749771  
      24App    2.778038    60Ap     2.795615    25App    2.933688  
      61Ap     2.942296    26App    2.950012    62Ap     3.028020  
      63Ap     3.056727    64Ap     3.148608    27App    3.205398  
      65Ap     3.228347    66Ap     3.247369    67Ap     3.303776  
      68Ap     3.344918    69Ap     3.439664    70Ap     3.515730  
      28App    3.531550    71Ap     3.588327    72Ap     3.671256  
      73Ap     3.968680    29App    3.999452    30App    4.031820  
      31App    4.089955    32App    4.131100    33App    4.154926  
      34App    4.208782    35App    4.309827    74Ap     4.336707  
      75Ap     4.380892    36App    4.438189    76Ap     4.439504  
      37App    4.465248    77Ap     4.526633    78Ap     4.689774  
      79Ap     4.848853    80Ap     4.957935    81Ap     5.067683  
      82Ap     5.118677    38App    5.252643    83Ap     5.284022  
      84Ap     5.492474    85Ap     5.917104    86Ap     6.257083  
      87Ap     6.299563    88Ap     6.385164    89Ap     6.425279  
      39App   19.426663    90Ap    19.443054    91Ap    19.521769  
      92Ap    19.558069    93Ap    19.750516    94Ap    26.763942  
      95Ap    26.897186    96Ap    27.004331    97Ap    56.689118  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72635121340051

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2871764484259529
    Two-Electron Energy =                 228.5608252350253906
    Total Energy =                       -296.7263512134005623


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.833263947989     1.949937825889     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14182  B =      0.00480  C =      0.00465 [cm^-1]
  Rotational constants: A =   4251.63606  B =    143.98543  C =    139.39595 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4616043662E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73085540234877   -2.96731e+02   1.20582e-03 
   @DF-RHF iter   1:  -296.74241719386589   -1.15618e-02   1.60026e-04 
   @DF-RHF iter   2:  -296.74345814185034   -1.04095e-03   4.97540e-05 DIIS
   @DF-RHF iter   3:  -296.74359877740238   -1.40636e-04   1.20123e-05 DIIS
   @DF-RHF iter   4:  -296.74360255834108   -3.78094e-06   4.29579e-06 DIIS
   @DF-RHF iter   5:  -296.74360310784101   -5.49500e-07   9.02116e-07 DIIS
   @DF-RHF iter   6:  -296.74360314441492   -3.65739e-08   4.57927e-07 DIIS
   @DF-RHF iter   7:  -296.74360315165342   -7.23850e-09   5.85096e-08 DIIS
   @DF-RHF iter   8:  -296.74360315188767   -2.34252e-10   9.64554e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464658     2Ap    -5.312844     1App   -5.312843  
       3Ap    -5.312842     4Ap    -2.006744     2App   -2.006742  
       5Ap    -2.006742     6Ap    -2.006738     3App   -2.006738  
       7Ap    -0.607724     4App   -0.126123     8Ap    -0.126106  
       9Ap    -0.126076  

    Virtual:                                                              

      10Ap     0.118492    11Ap     0.147788    12Ap     0.179441  
       5App    0.183015    13Ap     0.186244    14Ap     0.189015  
       6App    0.206603    15Ap     0.206735    16Ap     0.226860  
      17Ap     0.238548    18Ap     0.257979     7App    0.265208  
      19Ap     0.277130     8App    0.287905    20Ap     0.292839  
      21Ap     0.308970    22Ap     0.313101    23Ap     0.323122  
       9App    0.329027    10App    0.334688    24Ap     0.343373  
      11App    0.350887    25Ap     0.356171    12App    0.366789  
      26Ap     0.368767    27Ap     0.378117    28Ap     0.382947  
      29Ap     0.390841    30Ap     0.403562    13App    0.420189  
      31Ap     0.423532    14App    0.424856    32Ap     0.425998  
      15App    0.431197    33Ap     0.448280    34Ap     0.461485  
      35Ap     0.471900    16App    0.477074    36Ap     0.482384  
      17App    0.485108    37Ap     0.489722    38Ap     0.497365  
      39Ap     0.524896    18App    0.527956    19App    0.540367  
      40Ap     0.541957    41Ap     0.550967    20App    0.560355  
      42Ap     0.567361    43Ap     0.578720    44Ap     0.585430  
      21App    0.593516    45Ap     0.594852    22App    0.597842  
      46Ap     0.607489    47Ap     0.618205    48Ap     0.644703  
      23App    0.654184    49Ap     0.655361    50Ap     0.661154  
      51Ap     0.671283    24App    0.678250    52Ap     0.686428  
      53Ap     0.705585    54Ap     0.712147    25App    0.714886  
      26App    0.721125    27App    0.723304    55Ap     0.733565  
      56Ap     0.737377    28App    0.750740    57Ap     0.751052  
      29App    0.761963    58Ap     0.772654    59Ap     0.787397  
      30App    0.795598    60Ap     0.798974    31App    0.805176  
      61Ap     0.811317    62Ap     0.829500    63Ap     0.839934  
      64Ap     0.850337    65Ap     0.854005    32App    0.883600  
      66Ap     0.883974    67Ap     0.896105    68Ap     0.897446  
      33App    0.918731    69Ap     0.953355    34App    0.967354  
      70Ap     0.981199    35App    1.005029    71Ap     1.018825  
      72Ap     1.024682    73Ap     1.045124    74Ap     1.066577  
      75Ap     1.110049    76Ap     1.118989    77Ap     1.126785  
      36App    1.133438    78Ap     1.193039    79Ap     1.212391  
      80Ap     1.268048    81Ap     1.329152    37App    1.331069  
      82Ap     1.356707    83Ap     1.386566    38App    1.386733  
      39App    1.387713    84Ap     1.391033    40App    1.391773  
      85Ap     1.407757    41App    1.411055    42App    1.420230  
      86Ap     1.427203    87Ap     1.441096    88Ap     1.453501  
      89Ap     1.463792    43App    1.465826    90Ap     1.480253  
      44App    1.497293    91Ap     1.498306    45App    1.503042  
      92Ap     1.524560    93Ap     1.534063    46App    1.538037  
      94Ap     1.565031    95Ap     1.587272    96Ap     1.592561  
      47App    1.604881    97Ap     1.610297    48App    1.623651  
      98Ap     1.639860    49App    1.661053    99Ap     1.661065  
     100Ap     1.667014    50App    1.692965   101Ap     1.693551  
      51App    1.700785   102Ap     1.708745   103Ap     1.717050  
      52App    1.722858   104Ap     1.728721   105Ap     1.743887  
      53App    1.761874   106Ap     1.775041   107Ap     1.791336  
      54App    1.809846   108Ap     1.823832   109Ap     1.844172  
     110Ap     1.869672   111Ap     1.873476   112Ap     1.896012  
      55App    1.901974   113Ap     1.906185   114Ap     1.928616  
      56App    1.955708   115Ap     1.957503   116Ap     2.027684  
      57App    2.029747    58App    2.031381   117Ap     2.039835  
      59App    2.044518   118Ap     2.078394   119Ap     2.092004  
     120Ap     2.109897   121Ap     2.152136    60App    2.165708  
     122Ap     2.201740   123Ap     2.227932    61App    2.240293  
     124Ap     2.270251    62App    2.280621   125Ap     2.386289  
     126Ap     2.439611    63App    2.469595    64App    2.493273  
     127Ap     2.497382   128Ap     2.512046   129Ap     2.563191  
     130Ap     2.597450   131Ap     2.605592    65App    2.692818  
     132Ap     2.703408    66App    2.772300   133Ap     2.804406  
     134Ap     2.882900   135Ap     2.964808   136Ap     2.999417  
     137Ap     3.147297   138Ap     3.202668   139Ap     3.203286  
     140Ap     3.325164   141Ap     3.360025   142Ap     3.563534  
     143Ap     3.605801    67App    3.715882    68App    3.749273  
     144Ap     3.749447    69App    3.750373   145Ap     3.750757  
      70App    3.762019   146Ap     3.763182   147Ap     3.788804  
      71App    3.794198   148Ap     3.800579    72App    3.839518  
      73App    3.919446   149Ap     3.927830    74App    3.939223  
      75App    3.950341    76App    3.990684   150Ap     3.998105  
      77App    4.026171   151Ap     4.026184    78App    4.110060  
      79App    4.113304   152Ap     4.131570   153Ap     4.137332  
     154Ap     4.159786   155Ap     4.225841   156Ap     4.249051  
      80App    4.267051   157Ap     4.293768   158Ap     4.316069  
      81App    4.333141   159Ap     4.334488   160Ap     4.412130  
      82App    4.414593    83App    4.453786   161Ap     4.468161  
      84App    4.483257   162Ap     4.494401   163Ap     4.538512  
      85App    4.570515   164Ap     4.591018   165Ap     4.644202  
      86App    4.678830   166Ap     4.680283    87App    4.685718  
     167Ap     4.689799    88App    4.715151    89App    4.740536  
     168Ap     4.745876   169Ap     4.766909    90App    4.785573  
      91App    4.789680   170Ap     4.794876   171Ap     4.817221  
     172Ap     4.828363   173Ap     4.868998    92App    4.874690  
      93App    4.881447   174Ap     4.889187    94App    4.924072  
      95App    4.928777   175Ap     4.934435    96App    4.950152  
     176Ap     4.950517    97App    4.963959   177Ap     4.971234  
      98App    4.977661   178Ap     4.992850    99App    5.009498  
     179Ap     5.019433   180Ap     5.037751   181Ap     5.053659  
     182Ap     5.080061   100App    5.103820   183Ap     5.119435  
     101App    5.141424   184Ap     5.148046   185Ap     5.174433  
     102App    5.213379   186Ap     5.235160   187Ap     5.265654  
     188Ap     5.275789   103App    5.320466   189Ap     5.333857  
     190Ap     5.368417   191Ap     5.413716   192Ap     5.475589  
     193Ap     5.504084   104App    5.525254   194Ap     5.539123  
     195Ap     5.576663   196Ap     5.615290   197Ap     5.654629  
     198Ap     5.717064   199Ap     5.826030   200Ap     5.878411  
     201Ap     5.901474   202Ap     5.966785   203Ap     5.981137  
     105App    6.011358   204Ap     6.122382   106App    6.126794  
     205Ap     6.239834   206Ap     6.259000   107App    6.272183  
     108App    6.358565   207Ap     6.395253   109App    6.416051  
     110App    6.504015   111App    6.514768   208Ap     6.516750  
     112App    6.562396   209Ap     6.603296   113App    6.648432  
     210Ap     6.661644   114App    6.805103   211Ap     6.812119  
     212Ap     6.834639   115App    6.838719   213Ap     6.978324  
     214Ap     7.020077   116App    7.101653   215Ap     7.159531  
     216Ap     7.181309   117App    7.249469   118App    7.343381  
     217Ap     7.353060   119App    7.383385   120App    7.426389  
     121App    7.464957   122App    7.470841   218Ap     7.502338  
     123App    7.565096   124App    7.613752   219Ap     7.642955  
     220Ap     7.717012   125App    7.792894   221Ap     7.883786  
     126App    7.932241   222Ap     7.973170   223Ap     7.997475  
     224Ap     8.102010   225Ap     8.144172   226Ap     8.229178  
     227Ap     8.380105   228Ap     8.424572   229Ap     8.735334  
     230Ap     8.764866   231Ap     8.884715   232Ap     8.898375  
     233Ap     8.989398   234Ap     9.474135   235Ap     9.521741  
     236Ap     9.561058   237Ap     9.634681   238Ap     9.865337  
     239Ap     9.885588   240Ap    11.518311   241Ap    11.714549  
     242Ap    14.986618   243Ap    15.044942   244Ap    15.401718  
     127App   35.499773   245Ap    35.508216   246Ap    35.574623  
     247Ap    43.813402   248Ap    67.418746   249Ap    67.599294  
     250Ap    94.742822   251Ap    94.824749   252Ap    95.294013  
     253Ap   118.968899  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74360315188767

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6413692800414310
    Two-Electron Energy =                 227.8977661281537905
    Total Energy =                       -296.7436031518876689



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:   228.3386      Y:    92.1212      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -237.4738      Y:   -95.8069      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.1352      Y:    -3.6856      Z:     0.0000     Total:     9.8507

  Dipole Moment: [D]
     X:   -23.2194      Y:    -9.3680      Z:     0.0000     Total:    25.0379


*** tstop() called on g5 at Tue Mar 12 15:46:50 2019
Module time:
	user time   =      55.44 seconds =       0.92 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    2788.66 seconds =      46.48 minutes
	system time =      45.93 seconds =       0.77 minutes
	total time  =        980 seconds =      16.33 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:46:50 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436031518876689 [Eh]
	 Singles Energy            =      -0.0000000000002352 [Eh]
	 Same-Spin Energy          =      -0.2119595209862832 [Eh]
	 Opposite-Spin Energy      =      -0.3810993696496949 [Eh]
	 Correlation Energy        =      -0.5930588906362132 [Eh]
	 Total Energy              =    -297.3366620425238693 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706531736620944 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4573192435796339 [Eh]
	 SCS Correlation Energy    =      -0.5279724172419634 [Eh]
	 SCS Total Energy          =    -297.2715755691296522 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:46:54 2019
Module time:
	user time   =      11.88 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2800.54 seconds =      46.68 minutes
	system time =      46.30 seconds =       0.77 minutes
	total time  =        984 seconds =      16.40 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33666204252387)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:46:54 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.833263947989     1.949937825889     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14182  B =      0.00480  C =      0.00465 [cm^-1]
  Rotational constants: A =   4251.63606  B =    143.98543  C =    139.39595 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7767531629E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09124246528006   -2.41091e+02   8.26458e-02 
   @DF-RHF iter   1:  -243.22964141439519   -2.13840e+00   1.06032e-02 
   @DF-RHF iter   2:  -243.36111389888319   -1.31472e-01   4.30399e-03 DIIS
   @DF-RHF iter   3:  -243.38501456382727   -2.39007e-02   1.01873e-03 DIIS
   @DF-RHF iter   4:  -243.38728278350447   -2.26822e-03   2.55732e-04 DIIS
   @DF-RHF iter   5:  -243.38743296630281   -1.50183e-04   9.34947e-05 DIIS
   @DF-RHF iter   6:  -243.38745794160539   -2.49753e-05   2.14139e-05 DIIS
   @DF-RHF iter   7:  -243.38745919221188   -1.25061e-06   5.96253e-06 DIIS
   @DF-RHF iter   8:  -243.38745928090719   -8.86953e-08   1.57470e-06 DIIS
   @DF-RHF iter   9:  -243.38745928755552   -6.64832e-09   4.42970e-07 DIIS
   @DF-RHF iter  10:  -243.38745928813876   -5.83242e-10   1.54642e-07 DIIS
   @DF-RHF iter  11:  -243.38745928820444   -6.56826e-11   4.43537e-08 DIIS
   @DF-RHF iter  12:  -243.38745928821101   -6.56541e-12   1.71333e-08 DIIS
   @DF-RHF iter  13:  -243.38745928821223   -1.22213e-12   5.90720e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793835     2Ap   -15.792121     3Ap   -15.792005  
       4Ap   -11.601078     5Ap   -11.447495     6Ap    -1.525453  
       7Ap    -1.389832     8Ap    -1.375717     9Ap    -1.136072  
      10Ap    -1.037859    11Ap    -0.979943    12Ap    -0.940639  
      13Ap    -0.865163    14Ap    -0.861585     1App   -0.827964  
      15Ap    -0.801280     2App   -0.746788    16Ap    -0.727888  
       3App   -0.623836     4App   -0.594408  

    Virtual:                                                              

      17Ap    -0.028057     5App    0.006768    18Ap     0.009937  
      19Ap     0.027477    20Ap     0.043445    21Ap     0.074287  
      22Ap     0.094773    23Ap     0.113342     6App    0.116595  
      24Ap     0.117751     7App    0.151688    25Ap     0.154523  
      26Ap     0.192108    27Ap     0.208963    28Ap     0.244954  
      29Ap     0.315340    30Ap     0.329278    31Ap     0.369378  
       8App    0.470430    32Ap     0.497125    33Ap     0.520235  
       9App    0.533839    34Ap     0.545425    35Ap     0.565867  
      36Ap     0.577730    37Ap     0.697065    38Ap     0.701441  
      10App    0.723509    39Ap     0.724756    40Ap     0.743064  
      41Ap     0.777611    42Ap     0.796723    11App    0.817720  
      12App    0.839277    43Ap     0.856242    44Ap     0.879782  
      45Ap     0.904319    46Ap     0.924777    13App    0.926964  
      47Ap     0.944032    14App    0.964774    48Ap     0.968043  
      15App    0.968402    49Ap     0.974057    50Ap     1.032664  
      16App    1.069832    51Ap     1.083099    52Ap     1.098347  
      53Ap     1.113840    54Ap     1.189824    55Ap     1.197093  
      17App    1.219664    18App    1.288654    19App    1.300329  
      56Ap     1.300377    20App    1.378101    21App    1.397904  
      57Ap     1.405808    58Ap     1.434145    59Ap     1.516187  
      22App    1.618360    23App    1.666595    60Ap     1.744453  
      61Ap     1.790847    24App    1.849560    62Ap     1.882674  
      25App    1.891289    63Ap     1.928273    26App    1.939919  
      64Ap     1.952052    65Ap     1.976699    66Ap     2.005001  
      67Ap     2.014776    27App    2.066017    68Ap     2.094239  
      69Ap     2.106395    70Ap     2.165026    71Ap     2.271223  
      72Ap     2.333140    73Ap     2.421209    28App    2.423635  
      74Ap     2.431335    75Ap     2.507026    76Ap     2.564177  
      29App    2.595291    77Ap     2.636592    30App    2.652855  
      31App    2.686350    32App    2.778289    78Ap     2.802258  
      33App    2.927582    34App    2.972902    79Ap     3.068280  
      35App    3.115651    80Ap     3.138576    81Ap     3.165534  
      82Ap     3.182662    83Ap     3.263502    84Ap     3.343540  
      85Ap     3.395943    86Ap     3.420905    87Ap     3.809438  
      88Ap     3.874441    36App    7.717509    89Ap     7.724453  
      90Ap     7.768877    91Ap     9.171573    37App   10.148455  
      92Ap    10.149115    38App   10.149172    93Ap    10.150304  
      94Ap    10.182729    39App   53.932185    95Ap    53.960608  
      96Ap    54.157789    97Ap   128.397608  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38745928821223

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390600516751419
    Two-Electron Energy =                 266.1085688791355892
    Total Energy =                       -243.3874592882121988


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.833263947989     1.949937825889     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14182  B =      0.00480  C =      0.00465 [cm^-1]
  Rotational constants: A =   4251.63606  B =    143.98543  C =    139.39595 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4616043662E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52194604808611   -2.43522e+02   1.33721e-02 
   @DF-RHF iter   1:  -243.66290394770732   -1.40958e-01   4.22700e-04 
   @DF-RHF iter   2:  -243.66383952367261   -9.35576e-04   7.48867e-05 DIIS
   @DF-RHF iter   3:  -243.66390316826607   -6.36446e-05   2.75908e-05 DIIS
   @DF-RHF iter   4:  -243.66391263396480   -9.46570e-06   7.08837e-06 DIIS
   @DF-RHF iter   5:  -243.66391359428616   -9.60321e-07   1.82954e-06 DIIS
   @DF-RHF iter   6:  -243.66391364596703   -5.16809e-08   6.80306e-07 DIIS
   @DF-RHF iter   7:  -243.66391365468149   -8.71447e-09   1.36149e-07 DIIS
   @DF-RHF iter   8:  -243.66391365502773   -3.46233e-10   5.53896e-08 DIIS
   @DF-RHF iter   9:  -243.66391365508494   -5.72129e-11   1.34040e-08 DIIS
   @DF-RHF iter  10:  -243.66391365509014   -5.20117e-12   5.26502e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789434     3Ap   -15.787261  
       4Ap   -11.595727     5Ap   -11.440118     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387150     9Ap    -1.142974  
      10Ap    -1.041998    11Ap    -0.976965    12Ap    -0.938349  
      13Ap    -0.861702    14Ap    -0.858979     1App   -0.826240  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727185  
       3App   -0.622282     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084737    18Ap    -0.059061    19Ap    -0.055731  
       5App   -0.043305    20Ap    -0.033724    21Ap    -0.028077  
      22Ap    -0.010922     6App   -0.010462    23Ap    -0.007756  
      24Ap     0.006251     7App    0.018416    25Ap     0.031557  
      26Ap     0.042553     8App    0.047521    27Ap     0.052887  
       9App    0.062423    28Ap     0.063024    10App    0.072043  
      29Ap     0.075280    30Ap     0.089329    11App    0.094178  
      31Ap     0.098615    12App    0.116883    32Ap     0.120004  
      33Ap     0.121517    13App    0.124289    34Ap     0.130703  
      35Ap     0.136549    14App    0.141146    36Ap     0.153705  
      37Ap     0.158935    38Ap     0.168939    39Ap     0.175165  
      15App    0.175472    40Ap     0.179436    16App    0.187114  
      17App    0.195570    41Ap     0.203357    42Ap     0.211581  
      43Ap     0.217716    44Ap     0.223984    18App    0.232321  
      45Ap     0.232439    46Ap     0.240476    19App    0.258256  
      47Ap     0.260153    48Ap     0.262149    49Ap     0.274851  
      50Ap     0.289884    20App    0.291434    51Ap     0.300538  
      21App    0.312693    52Ap     0.316022    53Ap     0.327112  
      22App    0.330135    23App    0.340834    54Ap     0.348337  
      55Ap     0.356503    56Ap     0.367660    57Ap     0.372517  
      24App    0.384937    58Ap     0.395555    59Ap     0.402291  
      60Ap     0.414794    25App    0.418944    61Ap     0.420536  
      62Ap     0.425517    63Ap     0.429333    26App    0.441317  
      64Ap     0.453145    65Ap     0.456668    66Ap     0.468689  
      27App    0.478170    67Ap     0.508880    68Ap     0.515626  
      69Ap     0.526684    28App    0.532645    29App    0.538878  
      30App    0.561499    70Ap     0.563013    71Ap     0.572040  
      31App    0.583634    72Ap     0.586099    32App    0.598429  
      33App    0.607674    73Ap     0.613230    74Ap     0.619431  
      34App    0.629129    75Ap     0.638577    76Ap     0.652872  
      35App    0.661981    77Ap     0.664398    78Ap     0.698738  
      79Ap     0.700940    80Ap     0.721807    36App    0.738091  
      81Ap     0.739441    82Ap     0.758471    83Ap     0.761801  
      37App    0.768677    84Ap     0.770410    38App    0.790960  
      85Ap     0.793336    86Ap     0.819236    87Ap     0.837966  
      88Ap     0.868204    89Ap     0.886349    90Ap     0.916460  
      39App    0.927480    91Ap     0.951004    92Ap     0.954764  
      40App    0.962885    93Ap     0.978450    41App    0.982807  
      94Ap     0.995688    95Ap     1.016137    96Ap     1.021824  
      97Ap     1.049124    42App    1.056057    43App    1.065358  
      98Ap     1.076005    44App    1.089344    45App    1.113318  
      99Ap     1.121029   100Ap     1.131849    46App    1.170701  
     101Ap     1.172812   102Ap     1.204065    47App    1.205549  
     103Ap     1.211606    48App    1.243018   104Ap     1.276233  
     105Ap     1.285799    49App    1.289028   106Ap     1.310412  
     107Ap     1.341775    50App    1.370941   108Ap     1.379160  
     109Ap     1.380944   110Ap     1.414466   111Ap     1.440815  
     112Ap     1.465521   113Ap     1.492116    51App    1.506438  
     114Ap     1.520957    52App    1.559075   115Ap     1.570083  
     116Ap     1.599093   117Ap     1.620272   118Ap     1.633606  
      53App    1.639765   119Ap     1.678453    54App    1.681987  
      55App    1.715188   120Ap     1.731715   121Ap     1.840910  
      56App    1.848013    57App    1.849994    58App    1.861294  
     122Ap     1.861675    59App    1.863372   123Ap     1.866059  
     124Ap     1.877329    60App    1.890543    61App    1.903415  
     125Ap     1.919875   126Ap     1.928028   127Ap     1.936734  
     128Ap     1.945433   129Ap     1.958020    62App    1.982269  
     130Ap     1.990672   131Ap     2.001463   132Ap     2.011983  
     133Ap     2.051315   134Ap     2.107413    63App    2.174891  
      64App    2.196094   135Ap     2.200594    65App    2.203990  
     136Ap     2.229112   137Ap     2.255986   138Ap     2.281045  
     139Ap     2.336626   140Ap     2.394845   141Ap     2.413014  
     142Ap     2.461366   143Ap     2.533974    66App    2.555202  
      67App    2.603491   144Ap     2.639524    68App    2.690111  
     145Ap     2.760918   146Ap     2.802277   147Ap     2.836070  
      69App    2.884066   148Ap     2.889747   149Ap     2.926027  
     150Ap     2.938848   151Ap     2.975538    70App    2.991967  
      71App    3.004744   152Ap     3.033819   153Ap     3.046209  
     154Ap     3.059189    72App    3.065355    73App    3.138971  
      74App    3.158126   155Ap     3.159521    75App    3.186355  
     156Ap     3.207630   157Ap     3.244199   158Ap     3.276453  
      76App    3.281413   159Ap     3.284306    77App    3.295963  
      78App    3.299141   160Ap     3.317686    79App    3.326024  
     161Ap     3.340394    80App    3.355653   162Ap     3.368338  
     163Ap     3.420560   164Ap     3.431928   165Ap     3.464030  
      81App    3.486744    82App    3.522568   166Ap     3.551105  
     167Ap     3.571262   168Ap     3.587492    83App    3.590261  
      84App    3.630189   169Ap     3.639293    85App    3.658059  
     170Ap     3.663532   171Ap     3.697794    86App    3.735318  
     172Ap     3.746497   173Ap     3.801546    87App    3.822985  
     174Ap     3.877227    88App    3.901975   175Ap     3.930560  
      89App    3.932880   176Ap     3.943907    90App    4.019590  
     177Ap     4.033048    91App    4.042662   178Ap     4.052699  
     179Ap     4.099271    92App    4.124491   180Ap     4.129078  
     181Ap     4.165307    93App    4.179952    94App    4.206308  
     182Ap     4.210998    95App    4.216435   183Ap     4.233450  
      96App    4.239011   184Ap     4.248269   185Ap     4.281214  
      97App    4.288529   186Ap     4.314969    98App    4.347091  
     187Ap     4.356653    99App    4.388177   188Ap     4.429236  
     189Ap     4.433279   100App    4.454700   190Ap     4.471731  
     191Ap     4.506285   192Ap     4.533270   193Ap     4.566364  
     194Ap     4.582117   195Ap     4.604479   196Ap     4.631321  
     101App    4.671086   197Ap     4.714702   198Ap     4.823945  
     199Ap     4.872390   200Ap     4.917838   201Ap     4.943970  
     202Ap     4.950016   102App    4.974763   103App    4.981065  
     203Ap     4.994905   104App    5.015587   204Ap     5.028328  
     105App    5.043023   106App    5.079779   205Ap     5.115650  
     107App    5.142887   108App    5.202091   206Ap     5.248549  
     109App    5.271094   207Ap     5.272781   208Ap     5.336129  
     209Ap     5.386221   110App    5.394566   111App    5.400511  
     210Ap     5.458028   211Ap     5.499364   112App    5.515915  
     212Ap     5.556676   213Ap     5.566353   113App    5.571160  
     114App    5.611054   214Ap     5.633696   215Ap     5.676127  
     115App    5.744825   216Ap     5.779488   116App    5.795629  
     217Ap     5.820333   117App    5.851243   118App    5.866753  
     218Ap     5.886398   219Ap     5.942028   220Ap     5.986966  
     119App    6.012889   221Ap     6.037962   120App    6.085505  
     222Ap     6.108393   223Ap     6.149773   224Ap     6.175462  
     225Ap     6.321224   226Ap     6.442213   227Ap     6.600989  
     228Ap     6.738682   229Ap     6.819624   230Ap     6.972233  
     231Ap     7.050527   232Ap     7.130766   233Ap     7.166515  
     234Ap     7.319256   121App   10.026469   235Ap    10.037313  
     122App   10.082831   236Ap    10.083079   123App   10.083175  
     237Ap    10.084949   124App   10.090719   238Ap    10.100702  
     239Ap    10.113229   240Ap    10.132753   125App   12.561486  
     241Ap    12.565410   126App   12.570797   242Ap    12.605212  
     243Ap    12.649885   244Ap    16.979275   245Ap    24.416256  
     246Ap    24.737002   247Ap    34.025607   248Ap    34.080454  
     249Ap    34.538123   127App   84.017716   250Ap    84.027595  
     251Ap    84.104893   252Ap    88.172069   253Ap   288.953611  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391365509014

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987802969770883
    Two-Electron Energy =                 266.3918347575595931
    Total Energy =                       -243.6639136550901412



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g5 at Tue Mar 12 15:47:16 2019
Module time:
	user time   =      60.13 seconds =       1.00 minutes
	system time =       0.80 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    2860.70 seconds =      47.68 minutes
	system time =      47.11 seconds =       0.79 minutes
	total time  =       1006 seconds =      16.77 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:47:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639136550901412 [Eh]
	 Singles Energy            =      -0.0000000000001110 [Eh]
	 Same-Spin Energy          =      -0.2392928840240838 [Eh]
	 Opposite-Spin Energy      =      -0.8067799972472156 [Eh]
	 Correlation Energy        =      -1.0460728812714104 [Eh]
	 Total Energy              =    -244.7099865363615550 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797642946746946 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681359966966587 [Eh]
	 SCS Correlation Energy    =      -1.0479002913714643 [Eh]
	 SCS Total Energy          =    -244.7118139464616036 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:47:21 2019
Module time:
	user time   =      13.67 seconds =       0.23 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2874.38 seconds =      47.91 minutes
	system time =      47.61 seconds =       0.79 minutes
	total time  =       1011 seconds =      16.85 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70998653636155)

   ==> 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 g5
*** at Tue Mar 12 15:47:21 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.833263947989     1.949937825889     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14182  B =      0.00480  C =      0.00465 [cm^-1]
  Rotational constants: A =   4251.63606  B =    143.98543  C =    139.39595 [MHz]
  Nuclear repulsion =  296.808184918253062

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7767531629E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41664609949788   -2.88417e+02   2.55489e-01 
   @DF-RHF iter   1:  -426.18788149984834   -1.37771e+02   2.49763e-01 
   @DF-RHF iter   2:  -416.24232912518033    9.94555e+00   2.05140e-01 DIIS
   @DF-RHF iter   3:  -495.58330801043144   -7.93410e+01   1.36826e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -463.91327309066173    3.16700e+01   1.00397e-01 DIIS
   @DF-RHF iter   5:  -514.16480888125716   -5.02515e+01   9.08506e-02 DIIS
   @DF-RHF iter   6:  -520.99180377904804   -6.82699e+00   6.56425e-02 DIIS
   @DF-RHF iter   7:  -539.44315376702082   -1.84513e+01   2.19943e-02 DIIS
   @DF-RHF iter   8:  -538.90283349771801    5.40320e-01   1.78983e-02 DIIS
   @DF-RHF iter   9:  -540.17614392074938   -1.27331e+00   5.44469e-03 DIIS
   @DF-RHF iter  10:  -540.22661884646948   -5.04749e-02   1.49998e-03 DIIS
   @DF-RHF iter  11:  -540.23092767636717   -4.30883e-03   9.42636e-04 DIIS
   @DF-RHF iter  12:  -540.23195665152025   -1.02898e-03   6.46059e-04 DIIS
   @DF-RHF iter  13:  -540.23240229187832   -4.45640e-04   4.37882e-04 DIIS
   @DF-RHF iter  14:  -540.23267597506162   -2.73683e-04   2.21348e-04 DIIS
   @DF-RHF iter  15:  -540.23278005811835   -1.04083e-04   5.50367e-05 DIIS
   @DF-RHF iter  16:  -540.23278815399658   -8.09588e-06   1.22068e-05 DIIS
   @DF-RHF iter  17:  -540.23278859157483   -4.37578e-07   5.02099e-06 DIIS
   @DF-RHF iter  18:  -540.23278865600560   -6.44308e-08   8.28734e-07 DIIS
   @DF-RHF iter  19:  -540.23278865827456   -2.26896e-09   1.67230e-07 DIIS
   @DF-RHF iter  20:  -540.23278865837472   -1.00158e-10   3.81140e-08 DIIS
   @DF-RHF iter  21:  -540.23278865838017   -5.45697e-12   9.45774e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.691752     2Ap   -15.677058     3Ap   -15.662551  
       4Ap   -11.486554     5Ap   -11.351965     6Ap    -7.560722  
       7Ap    -5.410149     8Ap    -5.408662     1App   -5.408401  
       9Ap    -2.103758    10Ap    -2.103316     2App   -2.103044  
       3App   -2.101509    11Ap    -2.101499    12Ap    -1.412062  
      13Ap    -1.278797    14Ap    -1.258241    15Ap    -1.031871  
      16Ap    -0.927795    17Ap    -0.865873    18Ap    -0.825210  
      19Ap    -0.758077    20Ap    -0.738637     4App   -0.720520  
      21Ap    -0.705716    22Ap    -0.693224     5App   -0.644052  
      23Ap    -0.630382     6App   -0.513415     7App   -0.478846  
      24Ap    -0.230932    25Ap    -0.225256     8App   -0.224385  

    Virtual:                                                              

      26Ap     0.089791     9App    0.118081    27Ap     0.122726  
      28Ap     0.153383    29Ap     0.170266    30Ap     0.189194  
      10App    0.204061    31Ap     0.215173    32Ap     0.251846  
      33Ap     0.295622    34Ap     0.332848    35Ap     0.429855  
      36Ap     0.434032    37Ap     0.477234    11App    0.568355  
      38Ap     0.572226    39Ap     0.604529    40Ap     0.623447  
      12App    0.642248    41Ap     0.654689    42Ap     0.672182  
      43Ap     0.702778    13App    0.705091    44Ap     0.714734  
      45Ap     0.735754    46Ap     0.763138    14App    0.767505  
      47Ap     0.770218    15App    0.770308    48Ap     0.789186  
      49Ap     0.793562    50Ap     0.804461    16App    0.815626  
      51Ap     0.840563    52Ap     0.849895    53Ap     0.876930  
      17App    0.924038    54Ap     0.956984    18App    0.959895  
      55Ap     0.984162    56Ap     1.034830    19App    1.039179  
      57Ap     1.053133    58Ap     1.139745    59Ap     1.215585  
      60Ap     1.243430    61Ap     1.308901    20App    1.322153  
      21App    1.392687    62Ap     1.414520    22App    1.427291  
      23App    1.494023    24App    1.514098    63Ap     1.520110  
      64Ap     1.544181    65Ap     1.618235    25App    1.710278  
      26App    1.773620    66Ap     1.850947    67Ap     1.915367  
      27App    1.952511    68Ap     1.984346    28App    1.996389  
      69Ap     2.031910    29App    2.059680    70Ap     2.062383  
      71Ap     2.083919    72Ap     2.116657    73Ap     2.130305  
      30App    2.169046    74Ap     2.210571    75Ap     2.218778  
      76Ap     2.273631    77Ap     2.384467    78Ap     2.439469  
      31App    2.524154    79Ap     2.530511    80Ap     2.551783  
      81Ap     2.613737    82Ap     2.674753    32App    2.711276  
      83Ap     2.749783    33App    2.765983    34App    2.799973  
      35App    2.887551    84Ap     2.901091    36App    3.036812  
      37App    3.088281    85Ap     3.170012    38App    3.215140  
      86Ap     3.241331    87Ap     3.276174    88Ap     3.305737  
      89Ap     3.375146    90Ap     3.460160    91Ap     3.517805  
      92Ap     3.531166    93Ap     3.928018    94Ap     3.988179  
      39App   19.303558    95Ap    19.319787    96Ap    19.430662  
      97Ap    56.565166  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23278865838017

   => Energetics <=

    Nuclear Repulsion Energy =            296.8081849182530618
    One-Electron Energy =               -1437.4134835214481427
    Two-Electron Energy =                 600.3725099448148512
    Total Energy =                       -540.2327886583801728


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.833263947989     1.949937825889     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14182  B =      0.00480  C =      0.00465 [cm^-1]
  Rotational constants: A =   4251.63606  B =    143.98543  C =    139.39595 [MHz]
  Nuclear repulsion =  296.808184918253062

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4616043662E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37183208054967   -5.40372e+02   1.34272e-02 
   @DF-RHF iter   1:  -540.52300958145645   -1.51178e-01   4.48361e-04 
   @DF-RHF iter   2:  -540.52470484040361   -1.69526e-03   8.91524e-05 DIIS
   @DF-RHF iter   3:  -540.52485626381042   -1.51423e-04   3.60351e-05 DIIS
   @DF-RHF iter   4:  -540.52487742009214   -2.11563e-05   1.03837e-05 DIIS
   @DF-RHF iter   5:  -540.52488123662681   -3.81653e-06   3.23698e-06 DIIS
   @DF-RHF iter   6:  -540.52488153766080   -3.01034e-07   1.25287e-06 DIIS
   @DF-RHF iter   7:  -540.52488160285168   -6.51909e-08   2.66864e-07 DIIS
   @DF-RHF iter   8:  -540.52488160563416   -2.78249e-09   1.12024e-07 DIIS
   @DF-RHF iter   9:  -540.52488160595465   -3.20483e-10   2.55495e-08 DIIS
   @DF-RHF iter  10:  -540.52488160597647   -2.18279e-11   1.13522e-08 DIIS
   @DF-RHF iter  11:  -540.52488160597932   -2.84217e-12   2.71882e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.686688     2Ap   -15.674696     3Ap   -15.659006  
       4Ap   -11.481337     5Ap   -11.343659     6Ap    -7.582404  
       7Ap    -5.431095     8Ap    -5.430386     1App   -5.430247  
       9Ap    -2.125085    10Ap    -2.124846     2App   -2.124685  
       3App   -2.123877    11Ap    -2.123871    12Ap    -1.421916  
      13Ap    -1.289534    14Ap    -1.269863    15Ap    -1.038511  
      16Ap    -0.931660    17Ap    -0.863449    18Ap    -0.822727  
      19Ap    -0.754673    20Ap    -0.737768    21Ap    -0.724037  
       4App   -0.718698    22Ap    -0.689110     5App   -0.641876  
      23Ap    -0.628679     6App   -0.511593     7App   -0.477609  
      24Ap    -0.248322    25Ap    -0.242339     8App   -0.241484  

    Virtual:                                                              

      26Ap     0.011947    27Ap     0.038106    28Ap     0.059399  
      29Ap     0.080552    30Ap     0.083230     9App    0.086065  
      10App    0.098291    11App    0.106328    31Ap     0.108966  
      32Ap     0.112947    33Ap     0.117571    34Ap     0.142384  
      12App    0.150089    35Ap     0.155452    36Ap     0.158648  
      13App    0.162884    14App    0.195903    37Ap     0.197226  
      38Ap     0.198396    15App    0.207387    39Ap     0.207630  
      40Ap     0.218600    41Ap     0.233413    16App    0.234117  
      42Ap     0.246217    17App    0.247637    43Ap     0.252688  
      44Ap     0.263235    45Ap     0.271869    46Ap     0.274228  
      18App    0.275848    47Ap     0.292124    48Ap     0.300028  
      19App    0.300360    20App    0.304869    49Ap     0.311459  
      50Ap     0.321128    51Ap     0.325050    21App    0.331068  
      52Ap     0.336196    53Ap     0.348317    22App    0.351053  
      54Ap     0.356661    55Ap     0.369109    56Ap     0.380668  
      23App    0.392557    57Ap     0.399616    24App    0.410928  
      58Ap     0.414224    59Ap     0.420842    25App    0.421514  
      60Ap     0.430817    26App    0.441107    61Ap     0.449593  
      62Ap     0.455626    27App    0.466184    63Ap     0.472676  
      64Ap     0.479146    28App    0.485164    65Ap     0.495057  
      66Ap     0.503955    67Ap     0.514566    68Ap     0.523697  
      29App    0.525345    69Ap     0.527355    70Ap     0.532854  
      71Ap     0.543870    30App    0.543930    72Ap     0.560441  
      73Ap     0.564124    31App    0.581007    74Ap     0.587965  
      32App    0.607810    75Ap     0.609704    33App    0.619503  
      76Ap     0.620812    77Ap     0.629162    34App    0.637209  
      78Ap     0.644983    35App    0.653110    79Ap     0.659083  
      80Ap     0.672478    81Ap     0.685852    36App    0.688835  
      82Ap     0.714079    37App    0.721953    83Ap     0.733366  
      38App    0.764910    84Ap     0.765071    85Ap     0.793967  
      86Ap     0.809273    87Ap     0.826751    39App    0.833979  
      88Ap     0.854709    89Ap     0.860542    90Ap     0.872126  
      40App    0.877903    41App    0.897993    91Ap     0.898240  
      92Ap     0.920623    93Ap     0.948621    94Ap     0.968368  
      95Ap     0.977143    96Ap     1.002824    97Ap     1.029109  
      42App    1.029349    98Ap     1.060170    99Ap     1.064793  
      43App    1.065882   100Ap     1.089031    44App    1.098887  
     101Ap     1.116536   102Ap     1.131928   103Ap     1.153269  
      45App    1.160197   104Ap     1.163919    46App    1.170201  
     105Ap     1.183851    47App    1.194600    48App    1.223953  
     106Ap     1.238228   107Ap     1.256813    49App    1.268215  
      50App    1.271699   108Ap     1.272145    51App    1.281038  
     109Ap     1.281138   110Ap     1.292487    52App    1.303793  
     111Ap     1.309807    53App    1.312741   112Ap     1.336142  
      54App    1.351082   113Ap     1.351925   114Ap     1.390120  
      55App    1.393876   115Ap     1.395500   116Ap     1.419675  
     117Ap     1.461328   118Ap     1.478849    56App    1.479428  
     119Ap     1.484513   120Ap     1.524085   121Ap     1.554495  
     122Ap     1.585047    57App    1.588173   123Ap     1.591903  
     124Ap     1.612245    58App    1.616403   125Ap     1.642466  
      59App    1.672660   126Ap     1.678738   127Ap     1.699617  
     128Ap     1.719713   129Ap     1.730891    60App    1.738930  
     130Ap     1.740218   131Ap     1.785964    61App    1.799135  
      62App    1.821147   132Ap     1.829975    63App    1.915011  
     133Ap     1.920566    64App    1.925830   134Ap     1.951515  
      65App    1.963168   135Ap     1.984980    66App    2.001457  
     136Ap     2.013847   137Ap     2.035164   138Ap     2.057627  
      67App    2.094125   139Ap     2.094130   140Ap     2.105509  
     141Ap     2.132975   142Ap     2.162231   143Ap     2.226067  
      68App    2.278747   144Ap     2.369181   145Ap     2.425202  
     146Ap     2.498993   147Ap     2.524633   148Ap     2.572536  
     149Ap     2.646325    69App    2.668018    70App    2.717354  
     150Ap     2.746502    71App    2.799260   151Ap     2.869045  
     152Ap     2.908838   153Ap     2.943425    72App    2.981847  
     154Ap     3.004755   155Ap     3.035073   156Ap     3.047424  
     157Ap     3.087019    73App    3.088050    74App    3.112300  
     158Ap     3.140881   159Ap     3.156616   160Ap     3.173366  
      75App    3.179529    76App    3.237643    77App    3.257691  
     161Ap     3.269409    78App    3.299603   162Ap     3.312322  
     163Ap     3.355843   164Ap     3.386201    79App    3.393302  
     165Ap     3.397059    80App    3.402888    81App    3.411801  
     166Ap     3.425688    82App    3.438941   167Ap     3.449650  
      83App    3.471877   168Ap     3.479885   169Ap     3.530480  
     170Ap     3.541965   171Ap     3.577014    84App    3.581368  
      85App    3.629170    86App    3.632550   172Ap     3.632954  
      87App    3.632999   173Ap     3.640591    88App    3.646764  
     174Ap     3.657647   175Ap     3.672826   176Ap     3.679363  
     177Ap     3.691083   178Ap     3.699267    89App    3.708210  
      90App    3.733426   179Ap     3.755483    91App    3.759128  
     180Ap     3.773941   181Ap     3.806968    92App    3.849037  
     182Ap     3.860187   183Ap     3.905239    93App    3.932586  
     184Ap     3.978277    94App    4.009722   185Ap     4.033987  
     186Ap     4.052280    95App    4.061328    96App    4.124499  
     187Ap     4.147554    97App    4.156702   188Ap     4.161925  
     189Ap     4.212407    98App    4.239331   190Ap     4.243872  
      99App    4.283641   100App    4.311602   191Ap     4.316365  
     101App    4.334240   192Ap     4.334855   102App    4.357715  
     193Ap     4.358207   194Ap     4.394684   103App    4.401513  
     195Ap     4.440250   104App    4.458563   196Ap     4.463850  
     105App    4.494544   197Ap     4.536531   198Ap     4.540566  
     106App    4.553570   199Ap     4.583519   200Ap     4.613802  
     201Ap     4.646975   202Ap     4.678544   203Ap     4.694263  
     204Ap     4.713980   205Ap     4.739179   107App    4.770320  
     206Ap     4.831697   207Ap     4.905909   208Ap     4.947528  
     209Ap     4.990545   210Ap     5.020417   211Ap     5.045292  
     108App    5.083667   212Ap     5.084575   109App    5.098858  
     213Ap     5.109601   110App    5.122283   214Ap     5.138275  
     111App    5.153850   112App    5.203065   215Ap     5.236815  
     113App    5.251413   114App    5.306633   216Ap     5.357956  
     115App    5.374232   217Ap     5.374475   218Ap     5.454669  
     219Ap     5.488747   116App    5.506282   117App    5.510059  
     220Ap     5.565605   221Ap     5.608201   118App    5.628100  
     222Ap     5.666990   119App    5.667390   223Ap     5.675586  
     120App    5.719276   224Ap     5.735193   225Ap     5.787477  
     121App    5.858415   226Ap     5.886313   122App    5.910360  
     227Ap     5.933063   123App    5.950355   124App    5.978155  
     228Ap     5.988086   229Ap     6.062464   230Ap     6.104823  
     125App    6.133916   231Ap     6.153079   126App    6.198734  
     232Ap     6.216101   233Ap     6.260828   234Ap     6.288735  
     235Ap     6.438299   236Ap     6.557504   237Ap     6.717651  
     238Ap     6.849410   239Ap     6.938822   240Ap     7.094796  
     241Ap     7.166154   242Ap     7.242107   243Ap     7.285760  
     244Ap     7.435272   245Ap    24.530032   246Ap    24.834085  
     247Ap    34.134493   248Ap    34.201208   249Ap    34.653344  
     127App   35.382265   250Ap    35.390644   251Ap    35.456890  
     252Ap    43.695817   253Ap   118.851107  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52488160597932

   => Energetics <=

    Nuclear Repulsion Energy =            296.8081849182530618
    One-Electron Energy =               -1437.4746749616283523
    Two-Electron Energy =                 600.1416084373959166
    Total Energy =                       -540.5248816059793171



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:   228.3386      Y:    92.1212      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -236.1837      Y:   -94.7796      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.8451      Y:    -2.6584      Z:     0.0000     Total:     8.2833

  Dipole Moment: [D]
     X:   -19.9403      Y:    -6.7569      Z:     0.0000     Total:    21.0540


*** tstop() called on g5 at Tue Mar 12 15:47:44 2019
Module time:
	user time   =      66.63 seconds =       1.11 minutes
	system time =       0.92 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    2941.03 seconds =      49.02 minutes
	system time =      48.53 seconds =       0.81 minutes
	total time  =       1034 seconds =      17.23 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:47:44 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5248816059793171 [Eh]
	 Singles Energy            =      -0.0000000000000419 [Eh]
	 Same-Spin Energy          =      -0.4532946805559563 [Eh]
	 Opposite-Spin Energy      =      -1.1901110501368106 [Eh]
	 Correlation Energy        =      -1.6434057306928089 [Eh]
	 Total Energy              =    -542.1682873366721651 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1510982268519854 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4281332601641727 [Eh]
	 SCS Correlation Energy    =      -1.5792314870162001 [Eh]
	 SCS Total Energy          =    -542.1041130929954761 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:47:49 2019
Module time:
	user time   =      16.35 seconds =       0.27 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2957.39 seconds =      49.29 minutes
	system time =      49.07 seconds =       0.82 minutes
	total time  =       1039 seconds =      17.32 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16828733667217)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046648578885        0.000000000000        0.000000000000
        2     -542.168287336672      -76.329476079379      -76.329476079379

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.2   -76.329476
Molecule: Setting geometry variable R to 3.300000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:47:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.933092727613     1.955787164198     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14145  B =      0.00464  C =      0.00449 [cm^-1]
  Rotational constants: A =   4240.69639  B =    138.98352  C =    134.69161 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7772454090E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.94814912061484   -3.09481e+01   2.46260e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -163.35571549532582   -1.32408e+02   2.73766e-01 
   @DF-RHF iter   2:  -290.13107573110085   -1.26775e+02   1.53887e-01 DIIS
   @DF-RHF iter   3:  -295.18818532277533   -5.05711e+00   3.24469e-02 DIIS
   @DF-RHF iter   4:  -296.67646485180046   -1.48828e+00   8.09226e-03 DIIS
   @DF-RHF iter   5:  -296.72344062672255   -4.69758e-02   1.50751e-03 DIIS
   @DF-RHF iter   6:  -296.72623297900725   -2.79235e-03   1.53357e-04 DIIS
   @DF-RHF iter   7:  -296.72630118133083   -6.82023e-05   2.69420e-05 DIIS
   @DF-RHF iter   8:  -296.72630527625472   -4.09492e-06   6.24082e-06 DIIS
   @DF-RHF iter   9:  -296.72630543821185   -1.61957e-07   1.15824e-06 DIIS
   @DF-RHF iter  10:  -296.72630544322953   -5.01768e-09   2.75534e-07 DIIS
   @DF-RHF iter  11:  -296.72630544341700   -1.87470e-10   1.97429e-08 DIIS
   @DF-RHF iter  12:  -296.72630544341905   -2.04636e-12   2.73724e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436589     2Ap    -5.285114     3Ap    -5.284910  
       1App   -5.284863     4Ap    -1.978644     5Ap    -1.978592  
       2App   -1.978546     3App   -1.978327     6Ap    -1.978325  
       7Ap    -0.583417     4App   -0.104981     8Ap    -0.104890  
       9Ap    -0.104117  

    Virtual:                                                              

      10Ap     0.171291    11Ap     0.222100    12Ap     0.264031  
      13Ap     0.310350     5App    0.313573    14Ap     0.326615  
      15Ap     0.394130    16Ap     0.411673    17Ap     0.437264  
       6App    0.484648    18Ap     0.489999    19Ap     0.566381  
      20Ap     0.582072     7App    0.605249    21Ap     0.623632  
      22Ap     0.681586    23Ap     0.686383     8App    0.705682  
      24Ap     0.743027     9App    0.788277    25Ap     0.788995  
      10App    0.823079    26Ap     0.827505    27Ap     0.851794  
      28Ap     0.866428    29Ap     0.871541    11App    0.890141  
      30Ap     0.890159    12App    0.890513    31Ap     0.896244  
      32Ap     0.944542    13App    0.946685    33Ap     1.001740  
      34Ap     1.080166    35Ap     1.098474    36Ap     1.179743  
      37Ap     1.214508    38Ap     1.320092    39Ap     1.366740  
      14App    1.602746    40Ap     1.668767    41Ap     1.740314  
      42Ap     1.793285    43Ap     1.834184    44Ap     1.852806  
      45Ap     1.871803    46Ap     1.944178    15App    2.025533  
      47Ap     2.032561    16App    2.114478    48Ap     2.153735  
      17App    2.167369    49Ap     2.183931    18App    2.230384  
      50Ap     2.257965    19App    2.263481    51Ap     2.316037  
      20App    2.318409    52Ap     2.368427    21App    2.369121  
      53Ap     2.408947    54Ap     2.446909    55Ap     2.462135  
      22App    2.481481    56Ap     2.518738    23App    2.543249  
      57Ap     2.669863    58Ap     2.719157    59Ap     2.747248  
      24App    2.775937    60Ap     2.793831    25App    2.931780  
      61Ap     2.939280    26App    2.947626    62Ap     3.025444  
      63Ap     3.053832    64Ap     3.144384    27App    3.203840  
      65Ap     3.224009    66Ap     3.244775    67Ap     3.301994  
      68Ap     3.342192    69Ap     3.437862    70Ap     3.513993  
      28App    3.530299    71Ap     3.586402    72Ap     3.668866  
      73Ap     3.966863    29App    3.997769    30App    4.029182  
      31App    4.087640    32App    4.129055    33App    4.153408  
      34App    4.205641    35App    4.307722    74Ap     4.334401  
      75Ap     4.376704    36App    4.435915    76Ap     4.437697  
      37App    4.463060    77Ap     4.523981    78Ap     4.687433  
      79Ap     4.846336    80Ap     4.955570    81Ap     5.065898  
      82Ap     5.116397    38App    5.251511    83Ap     5.282801  
      84Ap     5.490350    85Ap     5.914758    86Ap     6.255554  
      87Ap     6.296630    88Ap     6.382880    89Ap     6.422639  
      39App   19.426653    90Ap    19.440430    91Ap    19.519184  
      92Ap    19.549822    93Ap    19.749257    94Ap    26.761212  
      95Ap    26.895194    96Ap    27.001234    97Ap    56.682293  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72630544341905

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2899826047212173
    Two-Electron Energy =                 228.5636771613021381
    Total Energy =                       -296.7263054434190508


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.933092727613     1.955787164198     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14145  B =      0.00464  C =      0.00449 [cm^-1]
  Rotational constants: A =   4240.69639  B =    138.98352  C =    134.69161 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4718803709E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73081085517418   -2.96731e+02   1.21049e-03 
   @DF-RHF iter   1:  -296.74242286327620   -1.16120e-02   1.60299e-04 
   @DF-RHF iter   2:  -296.74346534673703   -1.04248e-03   4.97114e-05 DIIS
   @DF-RHF iter   3:  -296.74360597403916   -1.40627e-04   1.16036e-05 DIIS
   @DF-RHF iter   4:  -296.74360962947941   -3.65544e-06   4.23326e-06 DIIS
   @DF-RHF iter   5:  -296.74361014992235   -5.20443e-07   8.80167e-07 DIIS
   @DF-RHF iter   6:  -296.74361018542311   -3.55008e-08   4.52587e-07 DIIS
   @DF-RHF iter   7:  -296.74361019229644   -6.87334e-09   5.84994e-08 DIIS
   @DF-RHF iter   8:  -296.74361019253081   -2.34365e-10   9.56478e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464678     2Ap    -5.312863     1App   -5.312862  
       3Ap    -5.312861     4Ap    -2.006763     2App   -2.006761  
       5Ap    -2.006761     6Ap    -2.006758     3App   -2.006758  
       7Ap    -0.607738     4App   -0.126136     8Ap    -0.126121  
       9Ap    -0.126090  

    Virtual:                                                              

      10Ap     0.117584    11Ap     0.146964    12Ap     0.178488  
       5App    0.183013    13Ap     0.186052    14Ap     0.189343  
       6App    0.205662    15Ap     0.205741    16Ap     0.225674  
      17Ap     0.237037    18Ap     0.256749     7App    0.263984  
      19Ap     0.276080     8App    0.286727    20Ap     0.291413  
      21Ap     0.307836    22Ap     0.311645    23Ap     0.321480  
       9App    0.328427    10App    0.333588    24Ap     0.342874  
      11App    0.349943    25Ap     0.354964    12App    0.364909  
      26Ap     0.367429    27Ap     0.376606    28Ap     0.380788  
      29Ap     0.388976    30Ap     0.402462    13App    0.418656  
      31Ap     0.421942    14App    0.423227    32Ap     0.424734  
      15App    0.429496    33Ap     0.446328    34Ap     0.460111  
      35Ap     0.470117    16App    0.474610    36Ap     0.480431  
      17App    0.484106    37Ap     0.488583    38Ap     0.495740  
      39Ap     0.521936    18App    0.526048    19App    0.539045  
      40Ap     0.540038    41Ap     0.549196    20App    0.559279  
      42Ap     0.565171    43Ap     0.575713    44Ap     0.585823  
      21App    0.591463    45Ap     0.593342    22App    0.594903  
      46Ap     0.604985    47Ap     0.617512    48Ap     0.642500  
      23App    0.653213    49Ap     0.653695    50Ap     0.659188  
      51Ap     0.669861    24App    0.676409    52Ap     0.685650  
      53Ap     0.704713    54Ap     0.709867    25App    0.715398  
      26App    0.719551    27App    0.723504    55Ap     0.731334  
      56Ap     0.734945    57Ap     0.745313    28App    0.748587  
      29App    0.759419    58Ap     0.770816    59Ap     0.785344  
      30App    0.790552    60Ap     0.795218    31App    0.803015  
      61Ap     0.808732    62Ap     0.827522    63Ap     0.837330  
      64Ap     0.845640    65Ap     0.853146    66Ap     0.880941  
      32App    0.881493    67Ap     0.893734    68Ap     0.894338  
      33App    0.916892    69Ap     0.947592    34App    0.961704  
      70Ap     0.978779    35App    1.003107    71Ap     1.016082  
      72Ap     1.021074    73Ap     1.042469    74Ap     1.063874  
      75Ap     1.100764    76Ap     1.115967    77Ap     1.124347  
      36App    1.132275    78Ap     1.186032    79Ap     1.208286  
      80Ap     1.264679    81Ap     1.324719    37App    1.329509  
      82Ap     1.354910    83Ap     1.386134    38App    1.386433  
      39App    1.387384    84Ap     1.389559    40App    1.390467  
      85Ap     1.404782    41App    1.407979    42App    1.417786  
      86Ap     1.422841    87Ap     1.438929    88Ap     1.450018  
      89Ap     1.460666    43App    1.464340    90Ap     1.478193  
      44App    1.496018    91Ap     1.496050    45App    1.501125  
      92Ap     1.523516    93Ap     1.530760    46App    1.536245  
      94Ap     1.563294    95Ap     1.585314    96Ap     1.590732  
      47App    1.602514    97Ap     1.608102    48App    1.621865  
      98Ap     1.638346    99Ap     1.659408    49App    1.659457  
     100Ap     1.664681    50App    1.690688   101Ap     1.695542  
      51App    1.700093   102Ap     1.707282   103Ap     1.715315  
      52App    1.720697   104Ap     1.723723   105Ap     1.741885  
      53App    1.760269   106Ap     1.771337   107Ap     1.790142  
      54App    1.807841   108Ap     1.822070   109Ap     1.839643  
     110Ap     1.860224   111Ap     1.874120   112Ap     1.895258  
      55App    1.899923   113Ap     1.904015   114Ap     1.925820  
      56App    1.952711   115Ap     1.961087   116Ap     2.025769  
      57App    2.028926    58App    2.030472   117Ap     2.038070  
      59App    2.042485   118Ap     2.076628   119Ap     2.089040  
     120Ap     2.109231   121Ap     2.150279    60App    2.163964  
     122Ap     2.191538   123Ap     2.226127    61App    2.238185  
     124Ap     2.265840    62App    2.277441   125Ap     2.383868  
     126Ap     2.431541    63App    2.467730    64App    2.490407  
     127Ap     2.491735   128Ap     2.508335   129Ap     2.561050  
     130Ap     2.595013   131Ap     2.603344    65App    2.690737  
     132Ap     2.701410    66App    2.770386   133Ap     2.801559  
     134Ap     2.880262   135Ap     2.961539   136Ap     2.996797  
     137Ap     3.144854   138Ap     3.200588   139Ap     3.200757  
     140Ap     3.322587   141Ap     3.357111   142Ap     3.560944  
     143Ap     3.604083    67App    3.714842   144Ap     3.748866  
      68App    3.749251   145Ap     3.749446    69App    3.750096  
      70App    3.759862   146Ap     3.760405   147Ap     3.784657  
      71App    3.792911   148Ap     3.799582    72App    3.838105  
      73App    3.917702   149Ap     3.926592    74App    3.937014  
      75App    3.948885    76App    3.987612   150Ap     3.996352  
      77App    4.023872   151Ap     4.024897    78App    4.108690  
      79App    4.112254   152Ap     4.128378   153Ap     4.135857  
     154Ap     4.157419   155Ap     4.223813   156Ap     4.246533  
      80App    4.265657   157Ap     4.291770   158Ap     4.314448  
      81App    4.331338   159Ap     4.332830   160Ap     4.409551  
      82App    4.412800    83App    4.452139   161Ap     4.465943  
      84App    4.481358   162Ap     4.492979   163Ap     4.536820  
      85App    4.568842   164Ap     4.588818   165Ap     4.641925  
      86App    4.677496   166Ap     4.677667    87App    4.683644  
     167Ap     4.687870    88App    4.713173    89App    4.739058  
     168Ap     4.743568   169Ap     4.763644    90App    4.783527  
      91App    4.787342   170Ap     4.793528   171Ap     4.815222  
     172Ap     4.827076   173Ap     4.867422    92App    4.873068  
      93App    4.879972   174Ap     4.886899    94App    4.922168  
      95App    4.926546   175Ap     4.931594    96App    4.948017  
     176Ap     4.948513    97App    4.962176   177Ap     4.969206  
      98App    4.975415   178Ap     4.989065    99App    5.006942  
     179Ap     5.016932   180Ap     5.028959   181Ap     5.051067  
     182Ap     5.073492   100App    5.102442   183Ap     5.114269  
     101App    5.139101   184Ap     5.144178   185Ap     5.172783  
     102App    5.211466   186Ap     5.230024   187Ap     5.264275  
     188Ap     5.273871   103App    5.318732   189Ap     5.330796  
     190Ap     5.366416   191Ap     5.411050   192Ap     5.473854  
     193Ap     5.501495   104App    5.523980   194Ap     5.536377  
     195Ap     5.574880   196Ap     5.611756   197Ap     5.651783  
     198Ap     5.715022   199Ap     5.824010   200Ap     5.876168  
     201Ap     5.899570   202Ap     5.964689   203Ap     5.977154  
     105App    6.010111   204Ap     6.119140   106App    6.125357  
     205Ap     6.238260   206Ap     6.256791   107App    6.270455  
     108App    6.356689   207Ap     6.393295   109App    6.414034  
     110App    6.501452   111App    6.513162   208Ap     6.514622  
     112App    6.559940   209Ap     6.600720   113App    6.645985  
     210Ap     6.660024   114App    6.802553   211Ap     6.809271  
     212Ap     6.833017   115App    6.836539   213Ap     6.975951  
     214Ap     7.017852   116App    7.099957   215Ap     7.157704  
     216Ap     7.179319   117App    7.247118   118App    7.340986  
     217Ap     7.350048   119App    7.381486   120App    7.424539  
     121App    7.462501   122App    7.468359   218Ap     7.500452  
     123App    7.562773   124App    7.611366   219Ap     7.640342  
     220Ap     7.714986   125App    7.791065   221Ap     7.881539  
     126App    7.931170   222Ap     7.970993   223Ap     7.995871  
     224Ap     8.099760   225Ap     8.142085   226Ap     8.226816  
     227Ap     8.378058   228Ap     8.421876   229Ap     8.732352  
     230Ap     8.762945   231Ap     8.882242   232Ap     8.896177  
     233Ap     8.986562   234Ap     9.472484   235Ap     9.519131  
     236Ap     9.558719   237Ap     9.632350   238Ap     9.862063  
     239Ap     9.882880   240Ap    11.517082   241Ap    11.712466  
     242Ap    14.984582   243Ap    15.041936   244Ap    15.398640  
     127App   35.499613   245Ap    35.506994   246Ap    35.567394  
     247Ap    43.797544   248Ap    67.415902   249Ap    67.597897  
     250Ap    94.740226   251Ap    94.821461   252Ap    95.290075  
     253Ap   118.964794  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74361019253081

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6409255360465522
    Two-Electron Energy =                 227.8973153435157712
    Total Energy =                       -296.7436101925308094



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:   233.0549      Y:    92.3976      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -242.3788      Y:   -96.0942      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.3239      Y:    -3.6967      Z:     0.0000     Total:    10.0300

  Dipole Moment: [D]
     X:   -23.6991      Y:    -9.3961      Z:     0.0000     Total:    25.4938


*** tstop() called on g5 at Tue Mar 12 15:48:09 2019
Module time:
	user time   =      56.89 seconds =       0.95 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    3015.02 seconds =      50.25 minutes
	system time =      49.73 seconds =       0.83 minutes
	total time  =       1059 seconds =      17.65 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:48:09 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436101925308094 [Eh]
	 Singles Energy            =      -0.0000000000002350 [Eh]
	 Same-Spin Energy          =      -0.2119189383471938 [Eh]
	 Opposite-Spin Energy      =      -0.3809767360080727 [Eh]
	 Correlation Energy        =      -0.5928956743555014 [Eh]
	 Total Energy              =    -297.3365058668862844 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706396461157313 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4571720832096872 [Eh]
	 SCS Correlation Energy    =      -0.5278117293256535 [Eh]
	 SCS Total Energy          =    -297.2714219218564722 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:48:13 2019
Module time:
	user time   =      12.28 seconds =       0.20 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3027.30 seconds =      50.45 minutes
	system time =      50.16 seconds =       0.84 minutes
	total time  =       1063 seconds =      17.72 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33650586688628)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:48:13 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.933092727613     1.955787164198     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14145  B =      0.00464  C =      0.00449 [cm^-1]
  Rotational constants: A =   4240.69639  B =    138.98352  C =    134.69161 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7772454090E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09125464257735   -2.41091e+02   8.26445e-02 
   @DF-RHF iter   1:  -243.22963189283900   -2.13838e+00   1.04189e-02 
   @DF-RHF iter   2:  -243.36110444243857   -1.31473e-01   4.27402e-03 DIIS
   @DF-RHF iter   3:  -243.38500458751838   -2.39001e-02   1.01873e-03 DIIS
   @DF-RHF iter   4:  -243.38727278675952   -2.26820e-03   2.55731e-04 DIIS
   @DF-RHF iter   5:  -243.38742296752770   -1.50181e-04   9.28418e-05 DIIS
   @DF-RHF iter   6:  -243.38744794185135   -2.49743e-05   2.16411e-05 DIIS
   @DF-RHF iter   7:  -243.38744919238772   -1.25054e-06   6.06798e-06 DIIS
   @DF-RHF iter   8:  -243.38744928107849   -8.86908e-08   1.60246e-06 DIIS
   @DF-RHF iter   9:  -243.38744928772618   -6.64770e-09   4.50779e-07 DIIS
   @DF-RHF iter  10:  -243.38744928830923   -5.83043e-10   1.55689e-07 DIIS
   @DF-RHF iter  11:  -243.38744928837468   -6.54552e-11   4.43493e-08 DIIS
   @DF-RHF iter  12:  -243.38744928838133   -6.65068e-12   1.74352e-08 DIIS
   @DF-RHF iter  13:  -243.38744928838236   -1.02318e-12   5.94766e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793836     2Ap   -15.792120     3Ap   -15.791997  
       4Ap   -11.601078     5Ap   -11.447495     6Ap    -1.525454  
       7Ap    -1.389833     8Ap    -1.375718     9Ap    -1.136073  
      10Ap    -1.037859    11Ap    -0.979943    12Ap    -0.940640  
      13Ap    -0.865164    14Ap    -0.861584     1App   -0.827966  
      15Ap    -0.801281     2App   -0.746789    16Ap    -0.727888  
       3App   -0.623838     4App   -0.594409  

    Virtual:                                                              

      17Ap    -0.027400     5App    0.006773    18Ap     0.010123  
      19Ap     0.027584    20Ap     0.043742    21Ap     0.074179  
      22Ap     0.093919    23Ap     0.113895     6App    0.116600  
      24Ap     0.117544     7App    0.153689    25Ap     0.155207  
      26Ap     0.190948    27Ap     0.206787    28Ap     0.240469  
      29Ap     0.315211    30Ap     0.328726    31Ap     0.369242  
       8App    0.470429    32Ap     0.497088    33Ap     0.520101  
       9App    0.533833    34Ap     0.545372    35Ap     0.565731  
      36Ap     0.577487    37Ap     0.697049    38Ap     0.701490  
      10App    0.723509    39Ap     0.724796    40Ap     0.743008  
      41Ap     0.777420    42Ap     0.793756    11App    0.817731  
      12App    0.839286    43Ap     0.856069    44Ap     0.879377  
      45Ap     0.906674    46Ap     0.925780    13App    0.927000  
      47Ap     0.944574    14App    0.967194    48Ap     0.970237  
      15App    0.970596    49Ap     0.974077    50Ap     1.025513  
      16App    1.071946    51Ap     1.082856    52Ap     1.098081  
      53Ap     1.112974    54Ap     1.181305    55Ap     1.195496  
      17App    1.219661    18App    1.288558    56Ap     1.299853  
      19App    1.300286    20App    1.378092    21App    1.397874  
      57Ap     1.405633    58Ap     1.434035    59Ap     1.515943  
      22App    1.618360    23App    1.666595    60Ap     1.744330  
      61Ap     1.789962    24App    1.849558    62Ap     1.882618  
      25App    1.891286    63Ap     1.928007    26App    1.939915  
      64Ap     1.951967    65Ap     1.976527    66Ap     2.004322  
      67Ap     2.014220    27App    2.066016    68Ap     2.093946  
      69Ap     2.106396    70Ap     2.164968    71Ap     2.271048  
      72Ap     2.332912    73Ap     2.420745    28App    2.423635  
      74Ap     2.431242    75Ap     2.506370    76Ap     2.563784  
      29App    2.595281    77Ap     2.635851    30App    2.652838  
      31App    2.686331    32App    2.778288    78Ap     2.802150  
      33App    2.927573    34App    2.972899    79Ap     3.068159  
      35App    3.115650    80Ap     3.138525    81Ap     3.165398  
      82Ap     3.182585    83Ap     3.262858    84Ap     3.342856  
      85Ap     3.394670    86Ap     3.420600    87Ap     3.809360  
      88Ap     3.874209    36App    7.719795    89Ap     7.725628  
      90Ap     7.768087    91Ap     9.168899    37App   10.150859  
      92Ap    10.151468    38App   10.151529    93Ap    10.152176  
      94Ap    10.177068    39App   53.934349    95Ap    53.958108  
      96Ap    54.144473    97Ap   128.389060  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38744928838236

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390372675759409
    Two-Electron Energy =                 266.1085560948662305
    Total Energy =                       -243.3874492883823564


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           4.933092727613     1.955787164198     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14145  B =      0.00464  C =      0.00449 [cm^-1]
  Rotational constants: A =   4240.69639  B =    138.98352  C =    134.69161 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4718803709E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52195938220257   -2.43522e+02   1.33708e-02 
   @DF-RHF iter   1:  -243.66290271585586   -1.40943e-01   4.22692e-04 
   @DF-RHF iter   2:  -243.66383858794401   -9.35872e-04   7.48925e-05 DIIS
   @DF-RHF iter   3:  -243.66390226307820   -6.36751e-05   2.77674e-05 DIIS
   @DF-RHF iter   4:  -243.66391173239202   -9.46931e-06   7.09024e-06 DIIS
   @DF-RHF iter   5:  -243.66391269343981   -9.61048e-07   1.84141e-06 DIIS
   @DF-RHF iter   6:  -243.66391274514501   -5.17052e-08   6.80428e-07 DIIS
   @DF-RHF iter   7:  -243.66391275386005   -8.71503e-09   1.36154e-07 DIIS
   @DF-RHF iter   8:  -243.66391275420546   -3.45409e-10   5.53905e-08 DIIS
   @DF-RHF iter   9:  -243.66391275426321   -5.77529e-11   1.34034e-08 DIIS
   @DF-RHF iter  10:  -243.66391275426849   -5.28644e-12   5.26490e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789433     3Ap   -15.787260  
       4Ap   -11.595726     5Ap   -11.440117     6Ap    -1.535207  
       7Ap    -1.400469     8Ap    -1.387150     9Ap    -1.142973  
      10Ap    -1.041997    11Ap    -0.976964    12Ap    -0.938349  
      13Ap    -0.861702    14Ap    -0.858979     1App   -0.826240  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727185  
       3App   -0.622281     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084806    18Ap    -0.058957    19Ap    -0.055501  
       5App   -0.042527    20Ap    -0.033651    21Ap    -0.027677  
      22Ap    -0.011013     6App   -0.010592    23Ap    -0.007872  
      24Ap     0.005681     7App    0.018329    25Ap     0.031178  
      26Ap     0.042204     8App    0.047572    27Ap     0.052414  
       9App    0.062272    28Ap     0.062503    10App    0.071976  
      29Ap     0.075091    30Ap     0.089831    11App    0.095127  
      31Ap     0.098600    12App    0.117309    32Ap     0.120198  
      33Ap     0.121203    13App    0.124040    34Ap     0.130847  
      35Ap     0.137211    14App    0.140667    36Ap     0.153535  
      37Ap     0.157815    38Ap     0.168491    15App    0.173679  
      39Ap     0.174712    40Ap     0.178132    16App    0.186663  
      17App    0.194596    41Ap     0.202590    42Ap     0.210372  
      43Ap     0.217710    44Ap     0.222496    45Ap     0.230640  
      18App    0.231661    46Ap     0.240470    19App    0.258050  
      47Ap     0.259082    48Ap     0.260988    49Ap     0.274875  
      50Ap     0.289058    20App    0.290389    51Ap     0.300587  
      21App    0.312105    52Ap     0.316078    53Ap     0.326627  
      22App    0.330068    23App    0.340335    54Ap     0.348074  
      55Ap     0.356110    56Ap     0.367012    57Ap     0.372222  
      24App    0.384476    58Ap     0.392586    59Ap     0.401181  
      60Ap     0.414054    25App    0.418103    61Ap     0.419853  
      62Ap     0.424032    63Ap     0.429066    26App    0.441203  
      64Ap     0.452467    65Ap     0.456448    66Ap     0.465411  
      27App    0.477875    67Ap     0.506276    68Ap     0.513439  
      69Ap     0.526235    28App    0.531136    29App    0.538703  
      30App    0.562335    70Ap     0.562707    71Ap     0.571641  
      31App    0.583762    72Ap     0.586832    32App    0.598604  
      33App    0.609381    73Ap     0.613459    74Ap     0.617990  
      34App    0.629194    75Ap     0.637382    76Ap     0.651545  
      35App    0.659905    77Ap     0.663747    78Ap     0.697419  
      79Ap     0.700619    80Ap     0.717784    81Ap     0.735596  
      36App    0.738015    82Ap     0.757238    83Ap     0.761827  
      37App    0.767666    84Ap     0.770131    38App    0.790155  
      85Ap     0.793117    86Ap     0.817522    87Ap     0.837429  
      88Ap     0.867561    89Ap     0.886126    90Ap     0.914663  
      39App    0.927385    91Ap     0.948140    92Ap     0.954085  
      40App    0.962623    93Ap     0.977547    41App    0.982494  
      94Ap     0.992731    95Ap     1.015272    96Ap     1.021010  
      97Ap     1.048593    42App    1.055997    43App    1.065334  
      98Ap     1.075313    44App    1.089262    45App    1.113134  
      99Ap     1.117336   100Ap     1.131666   101Ap     1.169836  
      46App    1.170183   102Ap     1.200036    47App    1.205422  
     103Ap     1.207761    48App    1.242646   104Ap     1.276768  
     105Ap     1.284860    49App    1.288676   106Ap     1.311171  
     107Ap     1.341175    50App    1.370532   108Ap     1.376258  
     109Ap     1.380714   110Ap     1.414478   111Ap     1.441223  
     112Ap     1.465029   113Ap     1.491952    51App    1.506279  
     114Ap     1.520993    52App    1.558027   115Ap     1.570181  
     116Ap     1.599256   117Ap     1.620274   118Ap     1.633552  
      53App    1.639736   119Ap     1.677601    54App    1.681411  
      55App    1.715101   120Ap     1.731687   121Ap     1.840630  
      56App    1.848903    57App    1.851371    58App    1.863450  
     122Ap     1.863526    59App    1.864822   123Ap     1.866067  
     124Ap     1.875935    60App    1.889379    61App    1.900794  
     125Ap     1.919485   126Ap     1.924427   127Ap     1.940223  
     128Ap     1.944211   129Ap     1.964787    62App    1.982054  
     130Ap     1.990035   131Ap     2.001210   132Ap     2.006749  
     133Ap     2.050094   134Ap     2.108005    63App    2.174894  
      64App    2.198190   135Ap     2.201598    65App    2.205101  
     136Ap     2.225301   137Ap     2.255312   138Ap     2.278786  
     139Ap     2.330821   140Ap     2.392170   141Ap     2.412503  
     142Ap     2.460121   143Ap     2.533464    66App    2.554158  
      67App    2.603124   144Ap     2.638517    68App    2.689953  
     145Ap     2.759681   146Ap     2.801903   147Ap     2.835371  
      69App    2.884017   148Ap     2.886657   149Ap     2.922962  
     150Ap     2.937193   151Ap     2.975409    70App    2.991950  
      71App    3.004379   152Ap     3.032873   153Ap     3.045853  
     154Ap     3.058052    72App    3.065163    73App    3.138875  
      74App    3.158106   155Ap     3.159117    75App    3.186298  
     156Ap     3.207429   157Ap     3.242810   158Ap     3.275953  
      76App    3.281381   159Ap     3.284248    77App    3.295839  
      78App    3.299101   160Ap     3.317814    79App    3.325986  
     161Ap     3.340077    80App    3.355115   162Ap     3.368281  
     163Ap     3.420346   164Ap     3.431324   165Ap     3.463920  
      81App    3.486732    82App    3.522336   166Ap     3.550784  
     167Ap     3.570750   168Ap     3.587351    83App    3.590225  
      84App    3.630027   169Ap     3.639084    85App    3.657961  
     170Ap     3.663484   171Ap     3.697219    86App    3.735292  
     172Ap     3.746433   173Ap     3.801359    87App    3.822936  
     174Ap     3.877099    88App    3.901882   175Ap     3.930337  
      89App    3.932786   176Ap     3.943687    90App    4.019480  
     177Ap     4.032997    91App    4.042643   178Ap     4.052628  
     179Ap     4.098927    92App    4.124473   180Ap     4.126904  
     181Ap     4.157960    93App    4.179900    94App    4.206300  
     182Ap     4.209426    95App    4.216294   183Ap     4.233211  
      96App    4.239003   184Ap     4.246735   185Ap     4.280120  
      97App    4.288452   186Ap     4.314242    98App    4.346869  
     187Ap     4.356395    99App    4.388037   188Ap     4.429128  
     189Ap     4.432848   100App    4.454609   190Ap     4.471111  
     191Ap     4.505917   192Ap     4.532971   193Ap     4.566056  
     194Ap     4.580964   195Ap     4.604308   196Ap     4.630851  
     101App    4.671061   197Ap     4.714491   198Ap     4.822922  
     199Ap     4.871716   200Ap     4.917745   201Ap     4.943273  
     202Ap     4.947836   102App    4.973865   103App    4.981033  
     203Ap     4.994505   104App    5.015468   204Ap     5.028165  
     105App    5.042768   106App    5.079008   205Ap     5.113667  
     107App    5.142761   108App    5.202067   206Ap     5.248070  
     109App    5.271057   207Ap     5.272522   208Ap     5.335888  
     209Ap     5.386116   110App    5.394378   111App    5.400376  
     210Ap     5.457840   211Ap     5.499097   112App    5.515901  
     212Ap     5.556516   213Ap     5.566305   113App    5.571145  
     114App    5.610937   214Ap     5.633598   215Ap     5.675713  
     115App    5.744749   216Ap     5.779017   116App    5.795565  
     217Ap     5.820121   117App    5.851206   118App    5.866733  
     218Ap     5.886259   219Ap     5.941645   220Ap     5.986681  
     119App    6.012884   221Ap     6.037426   120App    6.085470  
     222Ap     6.108191   223Ap     6.149559   224Ap     6.175277  
     225Ap     6.321274   226Ap     6.442154   227Ap     6.600873  
     228Ap     6.738449   229Ap     6.818547   230Ap     6.971322  
     231Ap     7.050349   232Ap     7.130417   233Ap     7.166248  
     234Ap     7.319107   121App   10.028689   235Ap    10.038021  
     122App   10.085158   236Ap    10.085399   123App   10.085425  
     237Ap    10.085660   124App   10.091634   238Ap    10.100464  
     239Ap    10.115618   240Ap    10.124296   125App   12.563736  
     241Ap    12.566808   126App   12.572062   242Ap    12.602497  
     243Ap    12.646032   244Ap    16.965472   245Ap    24.415515  
     246Ap    24.736763   247Ap    34.024681   248Ap    34.079628  
     249Ap    34.536416   127App   84.019946   250Ap    84.028592  
     251Ap    84.099141   252Ap    88.155119   253Ap   288.941983  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391275426849

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987885153724392
    Two-Electron Energy =                 266.3918438767765906
    Total Energy =                       -243.6639127542684946



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g5 at Tue Mar 12 15:48:34 2019
Module time:
	user time   =      62.57 seconds =       1.04 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    3089.89 seconds =      51.50 minutes
	system time =      50.93 seconds =       0.85 minutes
	total time  =       1084 seconds =      18.07 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:48:34 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639127542684946 [Eh]
	 Singles Energy            =      -0.0000000000001109 [Eh]
	 Same-Spin Energy          =      -0.2392909094550600 [Eh]
	 Opposite-Spin Energy      =      -0.8067724107137705 [Eh]
	 Correlation Energy        =      -1.0460633201689413 [Eh]
	 Total Energy              =    -244.7099760744374350 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797636364850200 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681268928565245 [Eh]
	 SCS Correlation Energy    =      -1.0478905293416554 [Eh]
	 SCS Total Energy          =    -244.7118032836101520 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:48:38 2019
Module time:
	user time   =      13.19 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3103.09 seconds =      51.72 minutes
	system time =      51.39 seconds =       0.86 minutes
	total time  =       1088 seconds =      18.13 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70997607443744)

   ==> 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 g5
*** at Tue Mar 12 15:48:38 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.933092727613     1.955787164198     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14145  B =      0.00464  C =      0.00449 [cm^-1]
  Rotational constants: A =   4240.69639  B =    138.98352  C =    134.69161 [MHz]
  Nuclear repulsion =  294.898383691569222

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7772454090E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.39605065366561   -2.88396e+02   2.58297e-01 
   @DF-RHF iter   1:  -425.70594568837691   -1.37310e+02   2.47764e-01 
   @DF-RHF iter   2:  -416.13469306657066    9.57125e+00   2.06253e-01 DIIS
   @DF-RHF iter   3:  -495.82351070027198   -7.96888e+01   1.37030e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -463.77918840579213    3.20443e+01   1.00851e-01 DIIS
   @DF-RHF iter   5:  -514.03450173120837   -5.02553e+01   9.04913e-02 DIIS
   @DF-RHF iter   6:  -520.89303737488194   -6.85854e+00   6.52378e-02 DIIS
   @DF-RHF iter   7:  -539.45719384295921   -1.85642e+01   2.17651e-02 DIIS
   @DF-RHF iter   8:  -538.90770279425124    5.49491e-01   1.76634e-02 DIIS
   @DF-RHF iter   9:  -540.17466879003814   -1.26697e+00   5.44967e-03 DIIS
   @DF-RHF iter  10:  -540.22387338970816   -4.92046e-02   1.51922e-03 DIIS
   @DF-RHF iter  11:  -540.22812259528632   -4.24921e-03   9.74329e-04 DIIS
   @DF-RHF iter  12:  -540.22919834855759   -1.07575e-03   6.72497e-04 DIIS
   @DF-RHF iter  13:  -540.22968243241371   -4.84084e-04   4.45627e-04 DIIS
   @DF-RHF iter  14:  -540.22997335437003   -2.90922e-04   2.17875e-04 DIIS
   @DF-RHF iter  15:  -540.23007479449871   -1.01440e-04   5.39414e-05 DIIS
   @DF-RHF iter  16:  -540.23008259446908   -7.79997e-06   1.33266e-05 DIIS
   @DF-RHF iter  17:  -540.23008311279523   -5.18326e-07   4.90911e-06 DIIS
   @DF-RHF iter  18:  -540.23008317793449   -6.51393e-08   8.05135e-07 DIIS
   @DF-RHF iter  19:  -540.23008317996880   -2.03431e-09   1.57659e-07 DIIS
   @DF-RHF iter  20:  -540.23008318005884   -9.00400e-11   3.67282e-08 DIIS
   @DF-RHF iter  21:  -540.23008318006362   -4.77485e-12   9.25307e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.693946     2Ap   -15.679633     3Ap   -15.666133  
       4Ap   -11.489249     5Ap   -11.353671     6Ap    -7.557757  
       7Ap    -5.407157     8Ap    -5.405694     1App   -5.405461  
       9Ap    -2.100755    10Ap    -2.100315     2App   -2.100072  
       3App   -2.098561    11Ap    -2.098552    12Ap    -1.414655  
      13Ap    -1.281165    14Ap    -1.261209    15Ap    -1.033970  
      16Ap    -0.930217    17Ap    -0.868455    18Ap    -0.827937  
      19Ap    -0.760366    20Ap    -0.741609     4App   -0.722755  
      21Ap    -0.702905    22Ap    -0.695538     5App   -0.646168  
      23Ap    -0.632152     6App   -0.515909     7App   -0.481610  
      24Ap    -0.227564    25Ap    -0.222378     8App   -0.221595  

    Virtual:                                                              

      26Ap     0.087989     9App    0.115590    27Ap     0.120936  
      28Ap     0.150990    29Ap     0.168078    30Ap     0.186503  
      10App    0.202556    31Ap     0.213007    32Ap     0.247056  
      33Ap     0.292986    34Ap     0.330096    35Ap     0.427178  
      36Ap     0.431651    37Ap     0.474911    11App    0.566608  
      38Ap     0.571687    39Ap     0.602277    40Ap     0.621339  
      12App    0.639959    41Ap     0.652415    42Ap     0.669726  
      43Ap     0.702509    13App    0.707814    44Ap     0.712917  
      45Ap     0.739283    46Ap     0.766689    14App    0.770539  
      47Ap     0.773063    15App    0.773152    48Ap     0.782248  
      49Ap     0.789438    50Ap     0.802521    16App    0.814027  
      51Ap     0.838762    52Ap     0.846152    53Ap     0.874796  
      17App    0.921798    54Ap     0.953600    18App    0.956761  
      55Ap     0.980550    56Ap     1.031026    19App    1.036686  
      57Ap     1.049849    58Ap     1.126342    59Ap     1.212537  
      60Ap     1.237075    61Ap     1.306294    20App    1.320168  
      21App    1.390642    62Ap     1.411423    22App    1.423781  
      23App    1.491222    24App    1.511284    63Ap     1.517464  
      64Ap     1.541575    65Ap     1.616048    25App    1.708726  
      26App    1.771430    66Ap     1.848748    67Ap     1.911107  
      27App    1.950471    68Ap     1.982307    28App    1.994188  
      69Ap     2.029799    29App    2.056593    70Ap     2.059827  
      71Ap     2.081557    72Ap     2.114257    73Ap     2.126186  
      30App    2.166984    74Ap     2.207303    75Ap     2.216273  
      76Ap     2.271245    77Ap     2.381757    78Ap     2.437145  
      31App    2.522265    79Ap     2.528400    80Ap     2.548036  
      81Ap     2.610853    82Ap     2.671926    32App    2.708565  
      83Ap     2.746325    33App    2.763459    34App    2.797108  
      35App    2.885161    84Ap     2.899104    36App    3.034371  
      37App    3.085539    85Ap     3.167943    38App    3.213209  
      86Ap     3.239256    87Ap     3.273662    88Ap     3.302461  
      89Ap     3.371998    90Ap     3.457138    91Ap     3.512913  
      92Ap     3.528432    93Ap     3.925117    94Ap     3.985181  
      39App   19.306355    95Ap    19.319937    96Ap    19.424908  
      97Ap    56.561173  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23008318006362

   => Energetics <=

    Nuclear Repulsion Energy =            294.8983836915692223
    One-Electron Energy =               -1433.5667027245485770
    Two-Electron Energy =                 598.4382358529156818
    Total Energy =                       -540.2300831800636161


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            4.933092727613     1.955787164198     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14145  B =      0.00464  C =      0.00449 [cm^-1]
  Rotational constants: A =   4240.69639  B =    138.98352  C =    134.69161 [MHz]
  Nuclear repulsion =  294.898383691569222

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4718803709E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.36913060165170   -5.40369e+02   1.34262e-02 
   @DF-RHF iter   1:  -540.52055797385356   -1.51427e-01   4.49052e-04 
   @DF-RHF iter   2:  -540.52227192841315   -1.71395e-03   8.94019e-05 DIIS
   @DF-RHF iter   3:  -540.52242471209149   -1.52784e-04   3.60818e-05 DIIS
   @DF-RHF iter   4:  -540.52244585860319   -2.11465e-05   1.03280e-05 DIIS
   @DF-RHF iter   5:  -540.52244961035035   -3.75175e-06   3.18909e-06 DIIS
   @DF-RHF iter   6:  -540.52244990298061   -2.92630e-07   1.23598e-06 DIIS
   @DF-RHF iter   7:  -540.52244996801733   -6.50367e-08   2.67464e-07 DIIS
   @DF-RHF iter   8:  -540.52244997091520   -2.89788e-09   1.11762e-07 DIIS
   @DF-RHF iter   9:  -540.52244997124228   -3.27077e-10   2.51098e-08 DIIS
   @DF-RHF iter  10:  -540.52244997126377   -2.14868e-11   1.11724e-08 DIIS
   @DF-RHF iter  11:  -540.52244997126650   -2.72848e-12   2.62913e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.688784     2Ap   -15.677107     3Ap   -15.662357  
       4Ap   -11.483884     5Ap   -11.345295     6Ap    -7.580132  
       7Ap    -5.428824     8Ap    -5.428105     1App   -5.427977  
       9Ap    -2.122808    10Ap    -2.122565     2App   -2.122418  
       3App   -2.121601    11Ap    -2.121596    12Ap    -1.424365  
      13Ap    -1.291766    14Ap    -1.272669    15Ap    -1.040498  
      16Ap    -0.933961    17Ap    -0.865875    18Ap    -0.825320  
      19Ap    -0.756842    20Ap    -0.740022    21Ap    -0.722298  
       4App   -0.720815    22Ap    -0.691305     5App   -0.643914  
      23Ap    -0.630377     6App   -0.513975     7App   -0.480197  
      24Ap    -0.245421    25Ap    -0.239958     8App   -0.239200  

    Virtual:                                                              

      26Ap     0.010630    27Ap     0.036954    28Ap     0.057919  
      29Ap     0.079497    30Ap     0.082211     9App    0.085279  
      10App    0.096939    11App    0.105744    31Ap     0.107854  
      32Ap     0.113248    33Ap     0.117492    34Ap     0.140990  
      12App    0.148743    35Ap     0.154022    36Ap     0.156721  
      13App    0.161101    14App    0.194433    37Ap     0.195458  
      38Ap     0.196895    15App    0.206198    39Ap     0.206224  
      40Ap     0.216067    41Ap     0.231117    16App    0.233163  
      42Ap     0.246058    17App    0.247546    43Ap     0.251405  
      44Ap     0.261786    45Ap     0.269876    46Ap     0.272506  
      18App    0.274404    47Ap     0.290220    19App    0.297910  
      48Ap     0.298628    20App    0.302775    49Ap     0.310040  
      50Ap     0.319898    51Ap     0.324026    21App    0.329115  
      52Ap     0.334399    53Ap     0.346749    22App    0.349158  
      54Ap     0.353908    55Ap     0.367596    56Ap     0.378890  
      23App    0.390603    57Ap     0.397904    24App    0.409543  
      58Ap     0.412713    59Ap     0.418944    25App    0.419973  
      60Ap     0.429367    26App    0.438713    61Ap     0.448275  
      62Ap     0.454869    27App    0.465663    63Ap     0.470757  
      64Ap     0.477053    28App    0.483222    65Ap     0.492796  
      66Ap     0.503098    67Ap     0.512400    68Ap     0.521858  
      29App    0.523518    69Ap     0.524542    70Ap     0.530487  
      71Ap     0.539410    30App    0.541587    72Ap     0.557745  
      73Ap     0.562008    31App    0.581232    74Ap     0.587957  
      75Ap     0.607632    32App    0.609178    76Ap     0.616428  
      33App    0.618862    77Ap     0.626608    34App    0.635326  
      78Ap     0.641694    35App    0.649778    79Ap     0.658243  
      80Ap     0.670502    81Ap     0.684256    36App    0.685038  
      82Ap     0.713204    37App    0.719566    83Ap     0.730482  
      84Ap     0.759174    38App    0.760936    85Ap     0.791728  
      86Ap     0.807247    87Ap     0.823010    39App    0.832208  
      88Ap     0.852361    89Ap     0.858624    90Ap     0.869959  
      40App    0.874839    41App    0.895331    91Ap     0.896102  
      92Ap     0.916503    93Ap     0.945937    94Ap     0.958228  
      95Ap     0.971930    96Ap     1.000400    97Ap     1.025661  
      42App    1.027464    98Ap     1.057390    99Ap     1.059790  
      43App    1.063797   100Ap     1.086504    44App    1.096185  
     101Ap     1.113180   102Ap     1.127684   103Ap     1.150418  
     104Ap     1.157117    45App    1.158240    46App    1.168189  
     105Ap     1.181701    47App    1.192660    48App    1.221711  
     106Ap     1.235909   107Ap     1.253287    49App    1.269435  
      50App    1.273913   108Ap     1.273919   109Ap     1.278754  
      51App    1.279316   110Ap     1.289929    52App    1.300823  
     111Ap     1.306873    53App    1.310646   112Ap     1.332012  
     113Ap     1.346090    54App    1.348394   114Ap     1.389546  
      55App    1.391646   115Ap     1.394190   116Ap     1.420022  
     117Ap     1.461134   118Ap     1.476800    56App    1.476931  
     119Ap     1.482111   120Ap     1.522585   121Ap     1.554826  
     122Ap     1.582518    57App    1.590193   123Ap     1.593094  
      58App    1.614024   124Ap     1.614518   125Ap     1.639981  
      59App    1.669326   126Ap     1.677593   127Ap     1.698319  
     128Ap     1.718023   129Ap     1.726101   130Ap     1.733667  
      60App    1.737064   131Ap     1.783527    61App    1.795796  
      62App    1.818722   132Ap     1.828135    63App    1.917149  
     133Ap     1.921483    64App    1.926703   134Ap     1.948867  
      65App    1.960595   135Ap     1.982484    66App    1.998957  
     136Ap     2.006696   137Ap     2.033330   138Ap     2.054040  
      67App    2.091495   139Ap     2.091709   140Ap     2.103186  
     141Ap     2.126229   142Ap     2.158282   143Ap     2.222382  
      68App    2.276771   144Ap     2.365739   145Ap     2.419223  
     146Ap     2.495717   147Ap     2.521602   148Ap     2.569170  
     149Ap     2.643552    69App    2.664690    70App    2.714337  
     150Ap     2.743711    71App    2.796928   151Ap     2.866527  
     152Ap     2.906388   153Ap     2.940474    72App    2.980067  
     154Ap     3.001083   155Ap     3.032411   156Ap     3.041631  
     157Ap     3.084712    73App    3.086428    74App    3.109819  
     158Ap     3.138016   159Ap     3.153870   160Ap     3.169824  
      75App    3.176801    76App    3.235803    77App    3.255857  
     161Ap     3.266950    78App    3.297120   162Ap     3.309964  
     163Ap     3.352090   164Ap     3.383545    79App    3.391051  
     165Ap     3.394401    80App    3.400771    81App    3.409220  
     166Ap     3.423351    82App    3.436299   167Ap     3.446784  
      83App    3.468639   168Ap     3.477401   169Ap     3.527781  
     170Ap     3.539078   171Ap     3.574630    84App    3.579795  
      85App    3.627416    86App    3.634692    87App    3.635085  
     172Ap     3.635149   173Ap     3.640805    88App    3.645950  
     174Ap     3.657216   175Ap     3.668965   176Ap     3.676879  
     177Ap     3.690081   178Ap     3.698466    89App    3.705445  
      90App    3.731199   179Ap     3.752658    91App    3.757182  
     180Ap     3.771777   181Ap     3.804130    92App    3.846693  
     182Ap     3.857764   183Ap     3.903028    93App    3.930282  
     184Ap     3.976303    94App    4.007374   185Ap     4.031824  
     186Ap     4.049827    95App    4.058129    96App    4.122369  
     187Ap     4.145006    97App    4.154119   188Ap     4.159438  
     189Ap     4.209905    98App    4.236928   190Ap     4.241189  
      99App    4.281577   100App    4.309523   191Ap     4.314019  
     101App    4.331922   192Ap     4.332737   102App    4.354500  
     193Ap     4.354711   194Ap     4.391291   103App    4.398995  
     195Ap     4.436624   104App    4.455721   196Ap     4.461448  
     105App    4.492238   197Ap     4.534424   198Ap     4.538152  
     106App    4.551725   199Ap     4.580599   200Ap     4.611389  
     201Ap     4.644193   202Ap     4.675434   203Ap     4.691209  
     204Ap     4.711687   205Ap     4.736579   107App    4.768530  
     206Ap     4.829315   207Ap     4.899893   208Ap     4.937996  
     209Ap     4.986412   210Ap     5.018070   211Ap     5.042993  
     212Ap     5.076387   108App    5.081515   109App    5.095092  
     213Ap     5.106743   110App    5.120002   214Ap     5.135778  
     111App    5.151250   112App    5.199350   215Ap     5.231157  
     113App    5.249009   114App    5.304578   216Ap     5.355175  
     217Ap     5.372210   115App    5.372260   218Ap     5.451560  
     219Ap     5.486684   116App    5.503974   117App    5.507329  
     220Ap     5.563344   221Ap     5.605652   118App    5.625703  
     222Ap     5.664468   119App    5.665733   223Ap     5.673215  
     120App    5.716978   224Ap     5.733212   225Ap     5.784663  
     121App    5.855897   226Ap     5.883708   122App    5.907619  
     227Ap     5.930425   123App    5.948514   124App    5.975723  
     228Ap     5.985998   229Ap     6.059414   230Ap     6.101802  
     125App    6.131078   231Ap     6.149892   126App    6.196168  
     232Ap     6.213708   233Ap     6.258282   234Ap     6.285992  
     235Ap     6.435671   236Ap     6.554983   237Ap     6.714910  
     238Ap     6.846769   239Ap     6.934962   240Ap     7.090763  
     241Ap     7.163399   242Ap     7.239470   243Ap     7.282223  
     244Ap     7.432456   245Ap    24.526781   246Ap    24.832183  
     247Ap    34.131326   248Ap    34.197511   249Ap    34.649057  
     127App   35.384390   250Ap    35.391706   251Ap    35.451876  
     252Ap    43.682222   253Ap   118.849291  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52244997126650

   => Energetics <=

    Nuclear Repulsion Energy =            294.8983836915692223
    One-Electron Energy =               -1433.6172114259734371
    Two-Electron Energy =                 598.1963777631376615
    Total Energy =                       -540.5224499712664965



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:   233.0549      Y:    92.3976      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -241.1241      Y:   -95.0866      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.0692      Y:    -2.6891      Z:     0.0000     Total:     8.5055

  Dipole Moment: [D]
     X:   -20.5099      Y:    -6.8350      Z:     0.0000     Total:    21.6188


*** tstop() called on g5 at Tue Mar 12 15:49:12 2019
Module time:
	user time   =      67.97 seconds =       1.13 minutes
	system time =       0.88 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    3171.09 seconds =      52.85 minutes
	system time =      52.27 seconds =       0.87 minutes
	total time  =       1122 seconds =      18.70 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:49:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5224499712664965 [Eh]
	 Singles Energy            =      -0.0000000000000378 [Eh]
	 Same-Spin Energy          =      -0.4530246134257170 [Eh]
	 Opposite-Spin Energy      =      -1.1897583057908943 [Eh]
	 Correlation Energy        =      -1.6427829192166490 [Eh]
	 Total Energy              =    -542.1652328904831393 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1510082044752390 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4277099669490732 [Eh]
	 SCS Correlation Energy    =      -1.5787181714243499 [Eh]
	 SCS Total Energy          =    -542.1011681426908808 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:49:17 2019
Module time:
	user time   =      16.60 seconds =       0.28 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3187.70 seconds =      53.13 minutes
	system time =      52.82 seconds =       0.88 minutes
	total time  =       1127 seconds =      18.78 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16523289048314)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046481941324        0.000000000000        0.000000000000
        2     -542.165232890483      -74.517348731571      -74.517348731571

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.3   -74.517349
Molecule: Setting geometry variable R to 3.400000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:49:17 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.032921507238     1.961636502507     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14111  B =      0.00448  C =      0.00434 [cm^-1]
  Rotational constants: A =   4230.34879  B =    134.22638  C =    130.20924 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7776708297E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.95478467188042   -3.09548e+01   2.45317e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -162.95726622371831   -1.32002e+02   2.78241e-01 
   @DF-RHF iter   2:  -290.13677109425834   -1.27180e+02   1.56058e-01 DIIS
   @DF-RHF iter   3:  -295.18310507358945   -5.04633e+00   3.29757e-02 DIIS
   @DF-RHF iter   4:  -296.67637108941324   -1.49327e+00   8.04873e-03 DIIS
   @DF-RHF iter   5:  -296.72337263007216   -4.70015e-02   1.50679e-03 DIIS
   @DF-RHF iter   6:  -296.72618511723232   -2.81249e-03   1.53602e-04 DIIS
   @DF-RHF iter   7:  -296.72625217740176   -6.70602e-05   2.67424e-05 DIIS
   @DF-RHF iter   8:  -296.72625618298684   -4.00559e-06   6.10757e-06 DIIS
   @DF-RHF iter   9:  -296.72625634042180   -1.57435e-07   1.14081e-06 DIIS
   @DF-RHF iter  10:  -296.72625634513241   -4.71061e-09   2.65387e-07 DIIS
   @DF-RHF iter  11:  -296.72625634530118   -1.68768e-10   1.85984e-08 DIIS
   @DF-RHF iter  12:  -296.72625634530340   -2.21689e-12   2.62832e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436457     2Ap    -5.284983     3Ap    -5.284776  
       1App   -5.284733     4Ap    -1.978512     5Ap    -1.978457  
       2App   -1.978415     3App   -1.978193     6Ap    -1.978191  
       7Ap    -0.583301     4App   -0.104864     8Ap    -0.104785  
       9Ap    -0.104037  

    Virtual:                                                              

      10Ap     0.170019    11Ap     0.220765    12Ap     0.261801  
      13Ap     0.308615     5App    0.312609    14Ap     0.324901  
      15Ap     0.391345    16Ap     0.409852    17Ap     0.434746  
       6App    0.482763    18Ap     0.487806    19Ap     0.564294  
      20Ap     0.580083     7App    0.603958    21Ap     0.622115  
      22Ap     0.679576    23Ap     0.684354     8App    0.703825  
      24Ap     0.740094    25Ap     0.786259     9App    0.786313  
      10App    0.823034    26Ap     0.826236    27Ap     0.852537  
      28Ap     0.863950    29Ap     0.871703    11App    0.890270  
      30Ap     0.890285    12App    0.890612    31Ap     0.894698  
      32Ap     0.934841    13App    0.944655    33Ap     0.998871  
      34Ap     1.075002    35Ap     1.090058    36Ap     1.176389  
      37Ap     1.209049    38Ap     1.318145    39Ap     1.365066  
      14App    1.601721    40Ap     1.667405    41Ap     1.739065  
      42Ap     1.790376    43Ap     1.831749    44Ap     1.849231  
      45Ap     1.868175    46Ap     1.942511    15App    2.024316  
      47Ap     2.030620    16App    2.113349    48Ap     2.151521  
      17App    2.163998    49Ap     2.181782    18App    2.229250  
      50Ap     2.256660    19App    2.262467    51Ap     2.312060  
      20App    2.315985    52Ap     2.365524    21App    2.367155  
      53Ap     2.407510    54Ap     2.444454    55Ap     2.459017  
      22App    2.479550    56Ap     2.516669    23App    2.541194  
      57Ap     2.667994    58Ap     2.717308    59Ap     2.744811  
      24App    2.773903    60Ap     2.792107    25App    2.929930  
      61Ap     2.936279    26App    2.945323    62Ap     3.022888  
      63Ap     3.051025    64Ap     3.140339    27App    3.202318  
      65Ap     3.220074    66Ap     3.242387    67Ap     3.300242  
      68Ap     3.339576    69Ap     3.436114    70Ap     3.512324  
      28App    3.529070    71Ap     3.584548    72Ap     3.666599  
      73Ap     3.965115    29App    3.996126    30App    4.026646  
      31App    4.085401    32App    4.127074    33App    4.151931  
      34App    4.202641    35App    4.305683    74Ap     4.332194  
      75Ap     4.372797    36App    4.433723    76Ap     4.435972  
      37App    4.460943    77Ap     4.521464    78Ap     4.685210  
      79Ap     4.843917    80Ap     4.953282    81Ap     5.064167  
      82Ap     5.114190    38App    5.250398    83Ap     5.281602  
      84Ap     5.488289    85Ap     5.912480    86Ap     6.254062  
      87Ap     6.293774    88Ap     6.380684    89Ap     6.420094  
      39App   19.426696    90Ap    19.438090    91Ap    19.516465  
      92Ap    19.540808    93Ap    19.748021    94Ap    26.758633  
      95Ap    26.893280    96Ap    26.998347    97Ap    56.675931  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72625634530340

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2931036852253328
    Two-Electron Energy =                 228.5668473399218783
    Total Energy =                       -296.7262563453034545


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.032921507238     1.961636502507     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14111  B =      0.00448  C =      0.00434 [cm^-1]
  Rotational constants: A =   4230.34879  B =    134.22638  C =    130.20924 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4813880301E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73076254873820   -2.96731e+02   1.22295e-03 
   @DF-RHF iter   1:  -296.74242961467382   -1.16671e-02   1.60595e-04 
   @DF-RHF iter   2:  -296.74347354197698   -1.04393e-03   4.96633e-05 DIIS
   @DF-RHF iter   3:  -296.74361406945036   -1.40527e-04   1.11790e-05 DIIS
   @DF-RHF iter   4:  -296.74361759674281   -3.52729e-06   4.14941e-06 DIIS
   @DF-RHF iter   5:  -296.74361808421850   -4.87476e-07   8.54097e-07 DIIS
   @DF-RHF iter   6:  -296.74361811840913   -3.41906e-08   4.45642e-07 DIIS
   @DF-RHF iter   7:  -296.74361812485444   -6.44530e-09   5.85313e-08 DIIS
   @DF-RHF iter   8:  -296.74361812508909   -2.34650e-10   9.48812e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464700     1App   -5.312885     2Ap    -5.312885  
       3Ap    -5.312884     4Ap    -2.006785     2App   -2.006783  
       5Ap    -2.006783     3App   -2.006780     6Ap    -2.006780  
       7Ap    -0.607755     4App   -0.126151     8Ap    -0.126137  
       9Ap    -0.126106  

    Virtual:                                                              

      10Ap     0.116686    11Ap     0.146148    12Ap     0.177401  
       5App    0.183004    13Ap     0.185837    14Ap     0.189780  
       6App    0.204737    15Ap     0.204760    16Ap     0.224498  
      17Ap     0.235547    18Ap     0.255498     7App    0.262778  
      19Ap     0.275042     8App    0.285544    20Ap     0.289983  
      21Ap     0.306651    22Ap     0.310248    23Ap     0.319870  
       9App    0.327774    10App    0.332483    24Ap     0.342391  
      11App    0.349073    25Ap     0.353789    12App    0.363100  
      26Ap     0.366054    27Ap     0.374948    28Ap     0.378756  
      29Ap     0.387131    30Ap     0.401205    13App    0.417107  
      31Ap     0.420343    14App    0.421527    32Ap     0.423520  
      15App    0.427922    33Ap     0.444452    34Ap     0.458762  
      35Ap     0.468231    16App    0.472155    36Ap     0.478562  
      17App    0.483127    37Ap     0.487461    38Ap     0.494203  
      39Ap     0.518912    18App    0.524281    19App    0.537781  
      40Ap     0.538047    41Ap     0.547495    20App    0.558221  
      42Ap     0.562917    43Ap     0.572730    44Ap     0.585959  
      21App    0.589226    22App    0.591859    45Ap     0.591882  
      46Ap     0.602634    47Ap     0.617134    48Ap     0.640241  
      49Ap     0.652101    23App    0.652199    50Ap     0.657301  
      51Ap     0.668503    24App    0.674629    52Ap     0.684919  
      53Ap     0.700036    54Ap     0.711293    25App    0.716239  
      26App    0.718059    27App    0.723775    55Ap     0.729071  
      56Ap     0.732414    57Ap     0.740218    28App    0.746606  
      29App    0.756800    58Ap     0.767609    59Ap     0.783841  
      30App    0.785872    60Ap     0.791657    31App    0.800975  
      61Ap     0.806414    62Ap     0.825533    63Ap     0.834924  
      64Ap     0.841044    65Ap     0.852384    66Ap     0.877955  
      32App    0.879442    67Ap     0.891309    68Ap     0.891500  
      33App    0.915070    69Ap     0.942458    34App    0.956377  
      70Ap     0.976466    35App    1.001236    71Ap     1.012601  
      72Ap     1.018051    73Ap     1.040051    74Ap     1.060925  
      75Ap     1.091253    76Ap     1.113044    77Ap     1.122311  
      36App    1.131141    78Ap     1.178602    79Ap     1.205230  
      80Ap     1.261423    81Ap     1.320651    37App    1.327994  
      82Ap     1.353375    83Ap     1.385460    38App    1.385806  
      39App    1.387238    84Ap     1.388516    40App    1.389402  
      85Ap     1.401938    41App    1.404677    42App    1.415991  
      86Ap     1.418713    87Ap     1.436637    88Ap     1.445818  
      89Ap     1.456708    43App    1.462907    90Ap     1.475839  
      91Ap     1.493836    44App    1.494787    45App    1.499213  
      92Ap     1.519841    93Ap     1.528061    46App    1.534506  
      94Ap     1.560820    95Ap     1.583433    96Ap     1.588938  
      47App    1.600183    97Ap     1.606030    48App    1.620146  
      98Ap     1.636923    99Ap     1.657246    49App    1.657831  
     100Ap     1.662442    50App    1.688424   101Ap     1.695966  
      51App    1.699615   102Ap     1.705013   103Ap     1.713701  
      52App    1.718608   104Ap     1.719219   105Ap     1.740493  
      53App    1.758656   106Ap     1.768202   107Ap     1.787509  
      54App    1.805885   108Ap     1.820483   109Ap     1.834100  
     110Ap     1.852389   111Ap     1.873304   112Ap     1.894440  
      55App    1.897962   113Ap     1.901984   114Ap     1.923293  
      56App    1.949814   115Ap     1.962132   116Ap     2.024650  
      57App    2.027568    58App    2.030126   117Ap     2.036469  
      59App    2.040968   118Ap     2.075059   119Ap     2.084794  
     120Ap     2.113738   121Ap     2.148454    60App    2.162268  
     122Ap     2.182720   123Ap     2.224405    61App    2.236081  
     124Ap     2.262271    62App    2.274355   125Ap     2.381471  
     126Ap     2.424804    63App    2.465925   127Ap     2.486642  
      64App    2.487699   128Ap     2.505512   129Ap     2.559109  
     130Ap     2.592742   131Ap     2.601369    65App    2.688745  
     132Ap     2.699525    66App    2.768544   133Ap     2.799139  
     134Ap     2.877792   135Ap     2.958703   136Ap     2.993983  
     137Ap     3.142456   138Ap     3.198283   139Ap     3.198575  
     140Ap     3.320221   141Ap     3.354269   142Ap     3.558401  
     143Ap     3.602126    67App    3.713821   144Ap     3.746749  
      68App    3.749227   145Ap     3.749345    69App    3.749867  
      70App    3.757897   146Ap     3.757934   147Ap     3.779877  
      71App    3.791668   148Ap     3.799890    72App    3.836737  
      73App    3.915981   149Ap     3.925395    74App    3.934955  
      75App    3.947486    76App    3.984677   150Ap     3.994641  
      77App    4.021670   151Ap     4.023647    78App    4.107340  
      79App    4.111238   152Ap     4.125385   153Ap     4.134423  
     154Ap     4.155274   155Ap     4.221829   156Ap     4.244121  
      80App    4.264309   157Ap     4.289855   158Ap     4.312884  
      81App    4.329607   159Ap     4.331305   160Ap     4.407056  
      82App    4.411062    83App    4.450537   161Ap     4.463834  
      84App    4.479529   162Ap     4.491613   163Ap     4.535161  
      85App    4.567218   164Ap     4.586511   165Ap     4.639711  
     166Ap     4.675060    86App    4.676170    87App    4.681655  
     167Ap     4.686058    88App    4.711256    89App    4.737632  
     168Ap     4.741167   169Ap     4.760615    90App    4.781440  
      91App    4.785222   170Ap     4.792191   171Ap     4.813313  
     172Ap     4.825857   173Ap     4.865887    92App    4.871482  
      93App    4.878535   174Ap     4.885016    94App    4.920263  
      95App    4.924430   175Ap     4.928936    96App    4.945950  
     176Ap     4.946521    97App    4.960466   177Ap     4.967086  
      98App    4.973204   178Ap     4.984811    99App    5.004551  
     179Ap     5.013739   180Ap     5.020537   181Ap     5.048687  
     182Ap     5.069215   100App    5.101099   183Ap     5.110741  
     101App    5.136863   184Ap     5.140617   185Ap     5.171273  
     102App    5.209617   186Ap     5.225129   187Ap     5.262945  
     188Ap     5.272143   103App    5.317051   189Ap     5.328096  
     190Ap     5.364471   191Ap     5.408440   192Ap     5.472181  
     193Ap     5.499146   104App    5.522737   194Ap     5.533933  
     195Ap     5.573131   196Ap     5.608608   197Ap     5.649250  
     198Ap     5.713158   199Ap     5.822058   200Ap     5.874071  
     201Ap     5.897760   202Ap     5.962645   203Ap     5.973773  
     105App    6.008890   204Ap     6.116388   106App    6.123961  
     205Ap     6.236777   206Ap     6.254606   107App    6.268793  
     108App    6.354872   207Ap     6.391449   109App    6.412087  
     110App    6.498932   111App    6.511617   208Ap     6.512592  
     112App    6.557591   209Ap     6.598196   113App    6.643639  
     210Ap     6.658452   114App    6.800113   211Ap     6.806583  
     212Ap     6.831433   115App    6.834449   213Ap     6.973748  
     214Ap     7.015719   116App    7.098324   215Ap     7.155915  
     216Ap     7.177450   117App    7.244886   118App    7.338717  
     217Ap     7.347331   119App    7.379646   120App    7.422743  
     121App    7.460152   122App    7.465976   218Ap     7.498611  
     123App    7.560556   124App    7.609088   219Ap     7.637849  
     220Ap     7.713043   125App    7.789289   221Ap     7.879394  
     126App    7.930122   222Ap     7.968855   223Ap     7.994337  
     224Ap     8.097583   225Ap     8.140100   226Ap     8.224435  
     227Ap     8.376076   228Ap     8.419372   229Ap     8.729683  
     230Ap     8.761104   231Ap     8.879820   232Ap     8.894286  
     233Ap     8.984035   234Ap     9.470873   235Ap     9.516545  
     236Ap     9.556409   237Ap     9.630042   238Ap     9.858847  
     239Ap     9.880248   240Ap    11.515885   241Ap    11.710464  
     242Ap    14.982615   243Ap    15.039034   244Ap    15.395581  
     127App   35.499419   245Ap    35.505983   246Ap    35.561968  
     247Ap    43.784058   248Ap    67.413204   249Ap    67.596534  
     250Ap    94.737718   251Ap    94.818272   252Ap    95.286009  
     253Ap   118.961294  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74361812508909

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6404132155334992
    Two-Electron Energy =                 227.8967950904444422
    Total Energy =                       -296.7436181250890286



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:   237.7711      Y:    92.6739      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -247.2838      Y:   -96.3816      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.5127      Y:    -3.7077      Z:     0.0000     Total:    10.2097

  Dipole Moment: [D]
     X:   -24.1788      Y:    -9.4241      Z:     0.0000     Total:    25.9505


*** tstop() called on g5 at Tue Mar 12 15:49:37 2019
Module time:
	user time   =      56.91 seconds =       0.95 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    3245.36 seconds =      54.09 minutes
	system time =      53.43 seconds =       0.89 minutes
	total time  =       1147 seconds =      19.12 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:49:37 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436181250890854 [Eh]
	 Singles Energy            =      -0.0000000000002358 [Eh]
	 Same-Spin Energy          =      -0.2118818865755535 [Eh]
	 Opposite-Spin Energy      =      -0.3808663057506834 [Eh]
	 Correlation Energy        =      -0.5927481923264726 [Eh]
	 Total Energy              =    -297.3363663174155818 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706272955251845 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4570395669008200 [Eh]
	 SCS Correlation Energy    =      -0.5276668624262403 [Eh]
	 SCS Total Energy          =    -297.2712849875153438 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:49:41 2019
Module time:
	user time   =      11.77 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3257.13 seconds =      54.29 minutes
	system time =      53.80 seconds =       0.90 minutes
	total time  =       1151 seconds =      19.18 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33636631741558)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:49:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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)           5.032921507238     1.961636502507     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14111  B =      0.00448  C =      0.00434 [cm^-1]
  Rotational constants: A =   4230.34879  B =    134.22638  C =    130.20924 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7776708297E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09126176049395   -2.41091e+02   8.26437e-02 
   @DF-RHF iter   1:  -243.22962398766543   -2.13836e+00   1.04917e-02 
   @DF-RHF iter   2:  -243.36109654906016   -1.31473e-01   4.21596e-03 DIIS
   @DF-RHF iter   3:  -243.38499627687287   -2.38997e-02   1.01175e-03 DIIS
   @DF-RHF iter   4:  -243.38726445853530   -2.26818e-03   2.53976e-04 DIIS
   @DF-RHF iter   5:  -243.38741463683118   -1.50178e-04   9.15791e-05 DIIS
   @DF-RHF iter   6:  -243.38743961033200   -2.49735e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38744086081658   -1.25048e-06   5.92164e-06 DIIS
   @DF-RHF iter   8:  -243.38744094950249   -8.86859e-08   1.56374e-06 DIIS
   @DF-RHF iter   9:  -243.38744095614965   -6.64716e-09   4.50759e-07 DIIS
   @DF-RHF iter  10:  -243.38744095673272   -5.83071e-10   1.55673e-07 DIIS
   @DF-RHF iter  11:  -243.38744095679837   -6.56541e-11   4.43460e-08 DIIS
   @DF-RHF iter  12:  -243.38744095680516   -6.79279e-12   1.68990e-08 DIIS
   @DF-RHF iter  13:  -243.38744095680619   -1.02318e-12   5.86670e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793837     2Ap   -15.792119     3Ap   -15.791992  
       4Ap   -11.601078     5Ap   -11.447495     6Ap    -1.525455  
       7Ap    -1.389834     8Ap    -1.375719     9Ap    -1.136073  
      10Ap    -1.037859    11Ap    -0.979943    12Ap    -0.940640  
      13Ap    -0.865165    14Ap    -0.861585     1App   -0.827967  
      15Ap    -0.801281     2App   -0.746790    16Ap    -0.727888  
       3App   -0.623840     4App   -0.594410  

    Virtual:                                                              

      17Ap    -0.026591     5App    0.006776    18Ap     0.010407  
      19Ap     0.027682    20Ap     0.044055    21Ap     0.074077  
      22Ap     0.093078    23Ap     0.114325     6App    0.116603  
      24Ap     0.117494     7App    0.155623    25Ap     0.156051  
      26Ap     0.189830    27Ap     0.204280    28Ap     0.236772  
      29Ap     0.315095    30Ap     0.328215    31Ap     0.369131  
       8App    0.470429    32Ap     0.497050    33Ap     0.519977  
       9App    0.533829    34Ap     0.545322    35Ap     0.565605  
      36Ap     0.577232    37Ap     0.697034    38Ap     0.701524  
      10App    0.723509    39Ap     0.724817    40Ap     0.742952  
      41Ap     0.777186    42Ap     0.791360    11App    0.817736  
      12App    0.839291    43Ap     0.855972    44Ap     0.879098  
      45Ap     0.908690    46Ap     0.926927    13App    0.927022  
      47Ap     0.945008    14App    0.969513    48Ap     0.972289  
      15App    0.972701    49Ap     0.974533    50Ap     1.018435  
      16App    1.073997    51Ap     1.082905    52Ap     1.097867  
      53Ap     1.112204    54Ap     1.172129    55Ap     1.195201  
      17App    1.219659    18App    1.288492    56Ap     1.299385  
      19App    1.300257    20App    1.378085    21App    1.397853  
      57Ap     1.405472    58Ap     1.433965    59Ap     1.515739  
      22App    1.618360    23App    1.666595    60Ap     1.744226  
      61Ap     1.789197    24App    1.849557    62Ap     1.882571  
      25App    1.891283    63Ap     1.927811    26App    1.939912  
      64Ap     1.951901    65Ap     1.976388    66Ap     2.003726  
      67Ap     2.013844    27App    2.066015    68Ap     2.093739  
      69Ap     2.106393    70Ap     2.164907    71Ap     2.270870  
      72Ap     2.332671    73Ap     2.420219    28App    2.423635  
      74Ap     2.431161    75Ap     2.505695    76Ap     2.563423  
      29App    2.595273    77Ap     2.635108    30App    2.652827  
      31App    2.686317    32App    2.778287    78Ap     2.802051  
      33App    2.927567    34App    2.972896    79Ap     3.068056  
      35App    3.115650    80Ap     3.138480    81Ap     3.165273  
      82Ap     3.182521    83Ap     3.262225    84Ap     3.342202  
      85Ap     3.393470    86Ap     3.420345    87Ap     3.809274  
      88Ap     3.873990    36App    7.721997    89Ap     7.726815  
      90Ap     7.766721    91Ap     9.166368    37App   10.153155  
      92Ap    10.153707    38App   10.153782    93Ap    10.154090  
      94Ap    10.172829    39App   53.936473    95Ap    53.956032  
      96Ap    54.129287    97Ap   128.381107  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38744095680619

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390079635379607
    Two-Electron Energy =                 266.1085351224044189
    Total Energy =                       -243.3874409568061878


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.032921507238     1.961636502507     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14111  B =      0.00448  C =      0.00434 [cm^-1]
  Rotational constants: A =   4230.34879  B =    134.22638  C =    130.20924 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4813880301E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52197505807067   -2.43522e+02   1.33695e-02 
   @DF-RHF iter   1:  -243.66290160813915   -1.40927e-01   4.22680e-04 
   @DF-RHF iter   2:  -243.66383769797892   -9.36090e-04   7.48956e-05 DIIS
   @DF-RHF iter   3:  -243.66390139568935   -6.36977e-05   2.75950e-05 DIIS
   @DF-RHF iter   4:  -243.66391086751716   -9.47183e-06   7.09159e-06 DIIS
   @DF-RHF iter   5:  -243.66391182908296   -9.61566e-07   1.83010e-06 DIIS
   @DF-RHF iter   6:  -243.66391188080078   -5.17178e-08   6.80488e-07 DIIS
   @DF-RHF iter   7:  -243.66391188951587   -8.71509e-09   1.36151e-07 DIIS
   @DF-RHF iter   8:  -243.66391188986128   -3.45409e-10   5.53860e-08 DIIS
   @DF-RHF iter   9:  -243.66391188991855   -5.72697e-11   1.34012e-08 DIIS
   @DF-RHF iter  10:  -243.66391188992463   -6.08225e-12   5.26442e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789433     3Ap   -15.787260  
       4Ap   -11.595726     5Ap   -11.440117     6Ap    -1.535206  
       7Ap    -1.400468     8Ap    -1.387149     9Ap    -1.142973  
      10Ap    -1.041997    11Ap    -0.976964    12Ap    -0.938349  
      13Ap    -0.861702    14Ap    -0.858978     1App   -0.826240  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727185  
       3App   -0.622281     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084871    18Ap    -0.058881    19Ap    -0.055246  
       5App   -0.041739    20Ap    -0.033574    21Ap    -0.027259  
      22Ap    -0.011103     6App   -0.010721    23Ap    -0.007961  
      24Ap     0.005120     7App    0.018245    25Ap     0.030740  
      26Ap     0.041845     8App    0.047606    27Ap     0.051942  
      28Ap     0.062058     9App    0.062124    10App    0.071925  
      29Ap     0.074904    30Ap     0.090350    11App    0.096113  
      31Ap     0.098579    12App    0.117646    32Ap     0.120340  
      33Ap     0.120908    13App    0.123857    34Ap     0.131000  
      35Ap     0.137906    14App    0.140268    36Ap     0.153373  
      37Ap     0.156599    38Ap     0.168066    15App    0.171898  
      39Ap     0.174197    40Ap     0.177052    16App    0.186218  
      17App    0.193716    41Ap     0.201331    42Ap     0.208704  
      43Ap     0.217621    44Ap     0.221330    45Ap     0.229347  
      18App    0.231041    46Ap     0.240476    47Ap     0.257855  
      19App    0.257859    48Ap     0.260355    49Ap     0.274889  
      50Ap     0.288200    20App    0.289371    51Ap     0.300624  
      21App    0.311504    52Ap     0.316143    53Ap     0.326199  
      22App    0.330005    23App    0.339872    54Ap     0.347676  
      55Ap     0.355684    56Ap     0.366280    57Ap     0.371910  
      24App    0.384017    58Ap     0.389672    59Ap     0.400245  
      60Ap     0.413306    25App    0.417283    61Ap     0.419209  
      62Ap     0.422541    63Ap     0.428891    26App    0.441088  
      64Ap     0.451779    65Ap     0.456338    66Ap     0.461739  
      27App    0.477567    67Ap     0.502431    68Ap     0.512887  
      69Ap     0.525921    28App    0.529664    29App    0.538530  
      70Ap     0.562458    30App    0.562925    71Ap     0.571369  
      31App    0.584238    72Ap     0.587990    32App    0.599046  
      33App    0.611081    73Ap     0.613833    74Ap     0.616907  
      34App    0.629247    75Ap     0.636249    76Ap     0.650376  
      35App    0.658095    77Ap     0.662746    78Ap     0.695769  
      79Ap     0.699798    80Ap     0.714479    81Ap     0.731315  
      36App    0.737952    82Ap     0.755936    83Ap     0.761882  
      37App    0.766695    84Ap     0.769763    38App    0.789425  
      85Ap     0.792909    86Ap     0.815930    87Ap     0.836792  
      88Ap     0.866959    89Ap     0.885905    90Ap     0.912444  
      39App    0.927311    91Ap     0.945363    92Ap     0.953484  
      40App    0.962406    93Ap     0.976448    41App    0.982246  
      94Ap     0.990055    95Ap     1.014487    96Ap     1.020340  
      97Ap     1.047941    42App    1.055929    43App    1.065315  
      98Ap     1.074644    44App    1.089195    45App    1.112972  
      99Ap     1.113573   100Ap     1.131585   101Ap     1.166338  
      46App    1.169691   102Ap     1.195323    47App    1.205308  
     103Ap     1.206256    48App    1.242291   104Ap     1.274990  
     105Ap     1.284277    49App    1.288340   106Ap     1.310730  
     107Ap     1.340043    50App    1.370152   108Ap     1.373987  
     109Ap     1.380550   110Ap     1.414128   111Ap     1.440976  
     112Ap     1.464608   113Ap     1.491824    51App    1.506132  
     114Ap     1.520727    52App    1.557120   115Ap     1.570132  
     116Ap     1.599220   117Ap     1.620183   118Ap     1.633554  
      53App    1.639707   119Ap     1.676627    54App    1.680963  
      55App    1.715001   120Ap     1.731656   121Ap     1.840504  
      56App    1.849224    57App    1.853269   122Ap     1.864800  
      58App    1.865470    59App    1.866382   123Ap     1.866704  
     124Ap     1.875448    60App    1.888020    61App    1.898593  
     125Ap     1.917502   126Ap     1.922559   127Ap     1.939916  
     128Ap     1.943532   129Ap     1.970043    62App    1.981709  
     130Ap     1.989567   131Ap     1.999471   132Ap     2.004441  
     133Ap     2.048431   134Ap     2.108776    63App    2.174883  
      64App    2.200213   135Ap     2.202737    65App    2.206426  
     136Ap     2.222222   137Ap     2.257673   138Ap     2.276618  
     139Ap     2.324473   140Ap     2.389824   141Ap     2.411963  
     142Ap     2.459135   143Ap     2.532970    66App    2.553214  
      67App    2.602835   144Ap     2.637710    68App    2.689815  
     145Ap     2.759181   146Ap     2.801544   147Ap     2.834761  
      69App    2.883974   148Ap     2.885066   149Ap     2.920726  
     150Ap     2.935793   151Ap     2.975271    70App    2.991937  
      71App    3.004054   152Ap     3.032202   153Ap     3.045543  
     154Ap     3.057225    72App    3.065010    73App    3.138784  
      74App    3.158087   155Ap     3.158886    75App    3.186247  
     156Ap     3.207148   157Ap     3.241493   158Ap     3.275522  
      76App    3.281353   159Ap     3.284191    77App    3.295718  
      78App    3.299075   160Ap     3.317618    79App    3.325950  
     161Ap     3.339507    80App    3.354636   162Ap     3.368217  
     163Ap     3.420108   164Ap     3.430889   165Ap     3.463828  
      81App    3.486723    82App    3.522170   166Ap     3.550526  
     167Ap     3.570223   168Ap     3.587275    83App    3.590193  
      84App    3.629884   169Ap     3.638927    85App    3.657873  
     170Ap     3.663488   171Ap     3.696738    86App    3.735274  
     172Ap     3.746366   173Ap     3.801162    87App    3.822889  
     174Ap     3.876975    88App    3.901810   175Ap     3.930155  
      89App    3.932714   176Ap     3.943486    90App    4.019370  
     177Ap     4.032882    91App    4.042623   178Ap     4.052596  
     179Ap     4.098522   180Ap     4.124413    92App    4.124461  
     181Ap     4.151961    93App    4.179846    94App    4.206294  
     182Ap     4.208377    95App    4.216168   183Ap     4.232965  
      96App    4.238997   184Ap     4.245272   185Ap     4.279129  
      97App    4.288375   186Ap     4.313621    98App    4.346655  
     187Ap     4.356219    99App    4.387905   188Ap     4.428964  
     189Ap     4.432536   100App    4.454527   190Ap     4.470521  
     191Ap     4.505663   192Ap     4.532714   193Ap     4.565716  
     194Ap     4.580003   195Ap     4.604206   196Ap     4.630367  
     101App    4.671037   197Ap     4.714421   198Ap     4.822193  
     199Ap     4.871312   200Ap     4.917698   201Ap     4.942463  
     202Ap     4.947097   102App    4.972964   103App    4.981006  
     203Ap     4.994138   104App    5.015358   204Ap     5.028024  
     105App    5.042528   106App    5.078292   205Ap     5.112218  
     107App    5.142651   108App    5.202046   206Ap     5.247641  
     109App    5.271022   207Ap     5.272315   208Ap     5.335682  
     209Ap     5.386020   110App    5.394208   111App    5.400252  
     210Ap     5.457647   211Ap     5.498833   112App    5.515889  
     212Ap     5.556354   213Ap     5.566276   113App    5.571132  
     114App    5.610834   214Ap     5.633505   215Ap     5.675340  
     115App    5.744679   216Ap     5.778506   116App    5.795505  
     217Ap     5.819925   117App    5.851171   118App    5.866715  
     218Ap     5.886115   219Ap     5.941350   220Ap     5.986471  
     119App    6.012880   221Ap     6.036921   120App    6.085438  
     222Ap     6.107975   223Ap     6.149364   224Ap     6.175137  
     225Ap     6.321310   226Ap     6.442095   227Ap     6.600758  
     228Ap     6.738260   229Ap     6.817872   230Ap     6.970703  
     231Ap     7.050187   232Ap     7.130235   233Ap     7.166227  
     234Ap     7.318991   121App   10.030776   235Ap    10.038924  
     236Ap    10.086571   122App   10.087363   123App   10.087619  
     237Ap    10.087629   124App   10.092589   238Ap    10.100079  
     239Ap    10.116968   240Ap    10.119326   125App   12.565896  
     241Ap    12.568277   126App   12.573514   242Ap    12.600037  
     243Ap    12.642749   244Ap    16.953995   245Ap    24.414834  
     246Ap    24.736537   247Ap    34.023785   248Ap    34.078811  
     249Ap    34.534534   127App   84.022028   250Ap    84.029730  
     251Ap    84.095281   252Ap    88.140983   253Ap   288.932335  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391188992463

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987964982268522
    Two-Electron Energy =                 266.3918527239748641
    Total Energy =                       -243.6639118899246341



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g5 at Tue Mar 12 15:50:08 2019
Module time:
	user time   =      60.97 seconds =       1.02 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    3318.12 seconds =      55.30 minutes
	system time =      54.59 seconds =       0.91 minutes
	total time  =       1178 seconds =      19.63 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:50:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639118899246341 [Eh]
	 Singles Energy            =      -0.0000000000001108 [Eh]
	 Same-Spin Energy          =      -0.2392889557888265 [Eh]
	 Opposite-Spin Energy      =      -0.8067649517038223 [Eh]
	 Correlation Energy        =      -1.0460539074927595 [Eh]
	 Total Energy              =    -244.7099657974173965 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797629852629421 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681179420445868 [Eh]
	 SCS Correlation Energy    =      -1.0478809273076397 [Eh]
	 SCS Total Energy          =    -244.7117928172322650 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:50:12 2019
Module time:
	user time   =      13.84 seconds =       0.23 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3331.96 seconds =      55.53 minutes
	system time =      55.11 seconds =       0.92 minutes
	total time  =       1182 seconds =      19.70 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70996579741740)

   ==> 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 g5
*** at Tue Mar 12 15:50:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.032921507238     1.961636502507     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14111  B =      0.00448  C =      0.00434 [cm^-1]
  Rotational constants: A =   4230.34879  B =    134.22638  C =    130.20924 [MHz]
  Nuclear repulsion =  293.056681294588202

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7776708297E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.40199604823374   -2.88402e+02   2.52988e-01 
   @DF-RHF iter   1:  -425.33034605499694   -1.36928e+02   2.49253e-01 
   @DF-RHF iter   2:  -416.08826231338116    9.24208e+00   2.06041e-01 DIIS
   @DF-RHF iter   3:  -496.12797759459187   -8.00397e+01   1.37276e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -463.64580745655218    3.24822e+01   1.00658e-01 DIIS
   @DF-RHF iter   5:  -513.89438794660282   -5.02486e+01   9.14017e-02 DIIS
   @DF-RHF iter   6:  -520.81440479098285   -6.92002e+00   6.43174e-02 DIIS
   @DF-RHF iter   7:  -539.48151585353605   -1.86671e+01   2.15424e-02 DIIS
   @DF-RHF iter   8:  -538.93082643467721    5.50689e-01   1.72761e-02 DIIS
   @DF-RHF iter   9:  -540.17349667665587   -1.24267e+00   5.38341e-03 DIIS
   @DF-RHF iter  10:  -540.22091493259063   -4.74183e-02   1.58039e-03 DIIS
   @DF-RHF iter  11:  -540.22518846983064   -4.27354e-03   1.04026e-03 DIIS
   @DF-RHF iter  12:  -540.22637486604037   -1.18640e-03   7.10340e-04 DIIS
   @DF-RHF iter  13:  -540.22694815858915   -5.73293e-04   4.61015e-04 DIIS
   @DF-RHF iter  14:  -540.22727959357076   -3.31435e-04   2.15914e-04 DIIS
   @DF-RHF iter  15:  -540.22737754781838   -9.79542e-05   5.27220e-05 DIIS
   @DF-RHF iter  16:  -540.22738491024381   -7.36243e-06   1.40508e-05 DIIS
   @DF-RHF iter  17:  -540.22738549388100   -5.83637e-07   4.63408e-06 DIIS
   @DF-RHF iter  18:  -540.22738555361650   -5.97355e-08   8.51548e-07 DIIS
   @DF-RHF iter  19:  -540.22738555566093   -2.04443e-09   1.52461e-07 DIIS
   @DF-RHF iter  20:  -540.22738555574279   -8.18545e-11   3.72747e-08 DIIS
   @DF-RHF iter  21:  -540.22738555574779   -5.00222e-12   1.06823e-08 DIIS
   @DF-RHF iter  22:  -540.22738555574790   -1.13687e-13   3.22476e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.696081     2Ap   -15.682147     3Ap   -15.669573  
       4Ap   -11.491867     5Ap   -11.355347     6Ap    -7.554800  
       7Ap    -5.404168     8Ap    -5.402739     1App   -5.402531  
       9Ap    -2.097755    10Ap    -2.097321     2App   -2.097105  
       3App   -2.095627    11Ap    -2.095621    12Ap    -1.417180  
      13Ap    -1.283479    14Ap    -1.264084    15Ap    -1.036025  
      16Ap    -0.932585    17Ap    -0.870979    18Ap    -0.830587  
      19Ap    -0.762600    20Ap    -0.744607     4App   -0.724942  
      21Ap    -0.700067    22Ap    -0.697779     5App   -0.648233  
      23Ap    -0.633891     6App   -0.518340     7App   -0.484287  
      24Ap    -0.224294    25Ap    -0.219546     8App   -0.218840  

    Virtual:                                                              

      26Ap     0.086214     9App    0.113163    27Ap     0.119177  
      28Ap     0.148566    29Ap     0.165910    30Ap     0.183851  
      10App    0.201079    31Ap     0.210895    32Ap     0.242587  
      33Ap     0.290447    34Ap     0.327485    35Ap     0.424550  
      36Ap     0.429329    37Ap     0.472637    11App    0.564888  
      38Ap     0.571184    39Ap     0.600074    40Ap     0.619277  
      12App    0.637710    41Ap     0.650183    42Ap     0.667359  
      43Ap     0.700886    13App    0.710495    44Ap     0.712338  
      45Ap     0.741951    46Ap     0.770139    14App    0.773499  
      47Ap     0.775480    15App    0.775960    48Ap     0.776301  
      49Ap     0.787548    50Ap     0.800629    16App    0.812454  
      51Ap     0.837006    52Ap     0.842479    53Ap     0.872737  
      17App    0.919618    54Ap     0.950008    18App    0.953748  
      55Ap     0.977108    56Ap     1.027039    19App    1.034267  
      57Ap     1.046853    58Ap     1.112576    59Ap     1.209595  
      60Ap     1.231802    61Ap     1.303758    20App    1.318219  
      21App    1.388644    62Ap     1.408439    22App    1.420378  
      23App    1.488501    24App    1.508559    63Ap     1.514886  
      64Ap     1.539062    65Ap     1.613934    25App    1.707199  
      26App    1.769284    66Ap     1.846593    67Ap     1.907065  
      27App    1.948468    68Ap     1.980313    28App    1.992038  
      69Ap     2.027738    29App    2.053598    70Ap     2.057351  
      71Ap     2.079261    72Ap     2.111927    73Ap     2.122356  
      30App    2.164964    74Ap     2.204270    75Ap     2.213822  
      76Ap     2.268908    77Ap     2.379098    78Ap     2.434845  
      31App    2.520410    79Ap     2.526347    80Ap     2.544303  
      81Ap     2.607985    82Ap     2.669186    32App    2.705926  
      83Ap     2.742921    33App    2.760994    34App    2.794339  
      35App    2.882832    84Ap     2.897163    36App    3.031995  
      37App    3.082877    85Ap     3.165926    38App    3.211320  
      86Ap     3.237230    87Ap     3.271212    88Ap     3.299301  
      89Ap     3.368922    90Ap     3.454177    91Ap     3.508205  
      92Ap     3.525813    93Ap     3.922282    94Ap     3.982280  
      39App   19.309181    95Ap    19.320372    96Ap    19.418128  
      97Ap    56.557625  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22738555574790

   => Energetics <=

    Nuclear Repulsion Energy =            293.0566812945882020
    One-Electron Energy =               -1429.8580753195408306
    Two-Electron Energy =                 596.5740084692046139
    Total Energy =                       -540.2273855557479010


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.032921507238     1.961636502507     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14111  B =      0.00448  C =      0.00434 [cm^-1]
  Rotational constants: A =   4230.34879  B =    134.22638  C =    130.20924 [MHz]
  Nuclear repulsion =  293.056681294588202

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4813880301E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.36643691213612   -5.40366e+02   1.34253e-02 
   @DF-RHF iter   1:  -540.51812920547968   -1.51692e-01   4.49776e-04 
   @DF-RHF iter   2:  -540.51986190366165   -1.73270e-03   8.96707e-05 DIIS
   @DF-RHF iter   3:  -540.52001585586777   -1.53952e-04   3.61378e-05 DIIS
   @DF-RHF iter   4:  -540.52003693551615   -2.10796e-05   1.02578e-05 DIIS
   @DF-RHF iter   5:  -540.52004059057765   -3.65506e-06   3.12809e-06 DIIS
   @DF-RHF iter   6:  -540.52004086995669   -2.79379e-07   1.21025e-06 DIIS
   @DF-RHF iter   7:  -540.52004093351673   -6.35600e-08   2.66846e-07 DIIS
   @DF-RHF iter   8:  -540.52004093650839   -2.99167e-09   1.11242e-07 DIIS
   @DF-RHF iter   9:  -540.52004093684263   -3.34239e-10   2.46704e-08 DIIS
   @DF-RHF iter  10:  -540.52004093686321   -2.05773e-11   1.09906e-08 DIIS
   @DF-RHF iter  11:  -540.52004093686571   -2.50111e-12   2.53141e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.690807     2Ap   -15.679443     3Ap   -15.665545  
       4Ap   -11.486337     5Ap   -11.346890     6Ap    -7.577898  
       7Ap    -5.426587     8Ap    -5.425865     1App   -5.425747  
       9Ap    -2.120565    10Ap    -2.120321     2App   -2.120186  
       3App   -2.119367    11Ap    -2.119363    12Ap    -1.426730  
      13Ap    -1.293930    14Ap    -1.275364    15Ap    -1.042428  
      16Ap    -0.936192    17Ap    -0.868225    18Ap    -0.827817  
      19Ap    -0.758942    20Ap    -0.742570     4App   -0.722870  
      21Ap    -0.720243    22Ap    -0.693430     5App   -0.645886  
      23Ap    -0.632033     6App   -0.516277     7App   -0.482684  
      24Ap    -0.242628    25Ap    -0.237649     8App   -0.236975  

    Virtual:                                                              

      26Ap     0.009336    27Ap     0.035816    28Ap     0.056442  
      29Ap     0.078405    30Ap     0.081190     9App    0.084307  
      10App    0.095677    11App    0.105326    31Ap     0.106164  
      32Ap     0.113829    33Ap     0.117663    34Ap     0.139610  
      12App    0.147404    35Ap     0.152470    36Ap     0.154878  
      13App    0.159374    14App    0.192934    37Ap     0.193338  
      38Ap     0.195728    39Ap     0.204749    15App    0.204954  
      40Ap     0.213626    41Ap     0.229040    16App    0.232123  
      42Ap     0.245798    17App    0.247680    43Ap     0.250247  
      44Ap     0.260376    45Ap     0.267902    46Ap     0.270895  
      18App    0.272995    47Ap     0.288268    19App    0.295435  
      48Ap     0.297220    20App    0.300740    49Ap     0.308632  
      50Ap     0.318457    51Ap     0.323146    21App    0.327172  
      52Ap     0.332635    53Ap     0.345266    22App    0.347328  
      54Ap     0.351282    55Ap     0.366109    56Ap     0.377146  
      23App    0.388674    57Ap     0.396222    24App    0.408205  
      58Ap     0.411129    59Ap     0.417080    25App    0.418486  
      60Ap     0.427753    26App    0.436399    61Ap     0.446931  
      62Ap     0.454065    27App    0.464927    63Ap     0.468765  
      64Ap     0.474997    28App    0.481239    65Ap     0.490109  
      66Ap     0.502742    67Ap     0.510298    68Ap     0.519658  
      29App    0.521616    69Ap     0.522027    70Ap     0.526086  
      71Ap     0.536864    30App    0.539274    72Ap     0.555247  
      73Ap     0.559759    31App    0.581209    74Ap     0.586251  
      75Ap     0.607370    32App    0.610608    76Ap     0.612955  
      33App    0.618967    77Ap     0.624401    34App    0.633379  
      78Ap     0.638656    35App    0.646671    79Ap     0.656589  
      80Ap     0.668771    36App    0.681303    81Ap     0.682040  
      82Ap     0.712497    37App    0.717179    83Ap     0.727505  
      84Ap     0.753876    38App    0.757322    85Ap     0.789491  
      86Ap     0.805574    87Ap     0.819588    39App    0.830501  
      88Ap     0.850233    89Ap     0.856760    90Ap     0.867824  
      40App    0.871891    41App    0.892787    91Ap     0.894034  
      92Ap     0.911926    93Ap     0.942252    94Ap     0.948154  
      95Ap     0.969027    96Ap     0.998038    97Ap     1.022095  
      42App    1.025629    98Ap     1.053877    99Ap     1.055865  
      43App    1.061775   100Ap     1.084087    44App    1.093575  
     101Ap     1.109904   102Ap     1.123159   103Ap     1.146547  
     104Ap     1.151739    45App    1.156322    46App    1.166239  
     105Ap     1.179552    47App    1.190747    48App    1.219493  
     106Ap     1.233604   107Ap     1.249398    49App    1.269963  
     108Ap     1.274274    50App    1.276068   109Ap     1.277450  
      51App    1.278586   110Ap     1.288263    52App    1.298346  
     111Ap     1.303653    53App    1.308515   112Ap     1.327309  
     113Ap     1.339185    54App    1.345785   114Ap     1.386458  
      55App    1.389432   115Ap     1.394085   116Ap     1.419721  
     117Ap     1.458913    56App    1.474462   118Ap     1.475170  
     119Ap     1.479690   120Ap     1.520812   121Ap     1.552784  
     122Ap     1.579973    57App    1.592110   123Ap     1.594244  
      58App    1.611718   124Ap     1.614602   125Ap     1.636682  
      59App    1.666019   126Ap     1.676418   127Ap     1.694621  
     128Ap     1.714854   129Ap     1.725633   130Ap     1.731893  
      60App    1.735247   131Ap     1.781062    61App    1.792583  
      62App    1.816396   132Ap     1.826388    63App    1.919233  
     133Ap     1.922550    64App    1.927809   134Ap     1.946097  
      65App    1.958140   135Ap     1.980421    66App    1.996565  
     136Ap     2.002956   137Ap     2.031568   138Ap     2.050721  
      67App    2.088971   139Ap     2.089473   140Ap     2.100956  
     141Ap     2.120230   142Ap     2.154623   143Ap     2.219149  
      68App    2.274850   144Ap     2.362320   145Ap     2.413833  
     146Ap     2.492693   147Ap     2.518650   148Ap     2.565931  
     149Ap     2.640859    69App    2.661528    70App    2.711505  
     150Ap     2.740898    71App    2.794681   151Ap     2.864132  
     152Ap     2.903996   153Ap     2.937582    72App    2.978338  
     154Ap     2.997859   155Ap     3.029867   156Ap     3.036518  
     157Ap     3.082439    73App    3.084845    74App    3.107435  
     158Ap     3.135395   159Ap     3.151258   160Ap     3.166616  
      75App    3.174202    76App    3.234012    77App    3.254075  
     161Ap     3.264595    78App    3.294725   162Ap     3.307667  
     163Ap     3.348498   164Ap     3.380981    79App    3.388859  
     165Ap     3.391858    80App    3.398714    81App    3.406732  
     166Ap     3.420913    82App    3.433752   167Ap     3.443669  
      83App    3.465570   168Ap     3.474626   169Ap     3.525135  
     170Ap     3.536150   171Ap     3.572281    84App    3.578259  
      85App    3.625520    86App    3.636758    87App    3.637243  
     172Ap     3.637320   173Ap     3.641210    88App    3.645616  
     174Ap     3.656851   175Ap     3.664995   176Ap     3.674381  
     177Ap     3.687945   178Ap     3.699503    89App    3.702787  
      90App    3.729050   179Ap     3.750018    91App    3.755295  
     180Ap     3.769955   181Ap     3.801522    92App    3.844419  
     182Ap     3.855398   183Ap     3.900913    93App    3.928046  
     184Ap     3.974384    94App    4.005117   185Ap     4.029766  
     186Ap     4.047472    95App    4.055052    96App    4.120300  
     187Ap     4.142534    97App    4.151629   188Ap     4.157084  
     189Ap     4.207482    98App    4.234596   190Ap     4.238569  
      99App    4.279569   100App    4.307507   191Ap     4.311778  
     101App    4.329650   192Ap     4.330672   193Ap     4.351201  
     102App    4.351426   194Ap     4.387977   103App    4.396548  
     195Ap     4.433056   104App    4.452996   196Ap     4.459168  
     105App    4.490008   197Ap     4.532369   198Ap     4.535772  
     106App    4.549932   199Ap     4.577796   200Ap     4.609058  
     201Ap     4.641547   202Ap     4.672403   203Ap     4.688337  
     204Ap     4.709501   205Ap     4.734025   107App    4.766786  
     206Ap     4.826942   207Ap     4.893752   208Ap     4.930158  
     209Ap     4.982917   210Ap     5.015961   211Ap     5.040701  
     212Ap     5.070789   108App    5.079425   109App    5.091440  
     213Ap     5.104000   110App    5.117802   214Ap     5.133396  
     111App    5.148748   112App    5.195798   215Ap     5.226407  
     113App    5.246702   114App    5.302587   216Ap     5.352545  
     217Ap     5.370068   115App    5.370345   218Ap     5.448607  
     219Ap     5.484697   116App    5.501737   117App    5.504720  
     220Ap     5.561139   221Ap     5.603193   118App    5.623387  
     222Ap     5.662026   119App    5.664120   223Ap     5.670946  
     120App    5.714762   224Ap     5.731294   225Ap     5.781968  
     121App    5.853459   226Ap     5.881127   122App    5.904982  
     227Ap     5.927885   123App    5.946728   124App    5.973379  
     228Ap     5.983963   229Ap     6.056507   230Ap     6.098966  
     125App    6.128343   231Ap     6.146844   126App    6.193697  
     232Ap     6.211369   233Ap     6.255836   234Ap     6.283393  
     235Ap     6.433153   236Ap     6.552538   237Ap     6.712266  
     238Ap     6.844267   239Ap     6.931586   240Ap     7.087208  
     241Ap     7.160744   242Ap     7.237014   243Ap     7.279265  
     244Ap     7.429779   245Ap    24.523683   246Ap    24.830334  
     247Ap    34.128263   248Ap    34.193941   249Ap    34.644704  
     127App   35.386447   250Ap    35.392948   251Ap    35.448629  
     252Ap    43.670965   253Ap   118.848049  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52004093686571

   => Energetics <=

    Nuclear Repulsion Energy =            293.0566812945882020
    One-Electron Energy =               -1429.8978606282273631
    Two-Electron Energy =                 596.3211383967733354
    Total Energy =                       -540.5200409368657120



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:   237.7711      Y:    92.6739      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -246.0642      Y:   -95.3930      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.2932      Y:    -2.7191      Z:     0.0000     Total:     8.7275

  Dipole Moment: [D]
     X:   -21.0791      Y:    -6.9112      Z:     0.0000     Total:    22.1832


*** tstop() called on g5 at Tue Mar 12 15:50:52 2019
Module time:
	user time   =      66.51 seconds =       1.11 minutes
	system time =       0.90 seconds =       0.01 minutes
	total time  =         40 seconds =       0.67 minutes
Total time:
	user time   =    3398.49 seconds =      56.64 minutes
	system time =      56.01 seconds =       0.93 minutes
	total time  =       1222 seconds =      20.37 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:50:52 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5200409368657120 [Eh]
	 Singles Energy            =      -0.0000000000000338 [Eh]
	 Same-Spin Energy          =      -0.4527856990112615 [Eh]
	 Opposite-Spin Energy      =      -1.1894429196147343 [Eh]
	 Correlation Energy        =      -1.6422286186260295 [Eh]
	 Total Energy              =    -542.1622695554917755 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1509285663370871 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4273315035376810 [Eh]
	 SCS Correlation Energy    =      -1.5782600698748019 [Eh]
	 SCS Total Energy          =    -542.0983010067404848 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:50:57 2019
Module time:
	user time   =      16.31 seconds =       0.27 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3414.80 seconds =      56.91 minutes
	system time =      56.61 seconds =       0.94 minutes
	total time  =       1227 seconds =      20.45 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16226955549178)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046332114833        0.000000000000        0.000000000000
        2     -542.162269555492      -72.751845419117      -72.751845419117

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.4   -72.751845
Molecule: Setting geometry variable R to 3.500000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:50:58 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.132750286863     1.967485840816     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14078  B =      0.00433  C =      0.00420 [cm^-1]
  Rotational constants: A =   4220.55123  B =    129.69911  C =    125.93588 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7780379534E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96875320340326   -3.09688e+01   2.44673e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -162.37150420931715   -1.31403e+02   2.73150e-01 
   @DF-RHF iter   2:  -290.14150601301014   -1.27770e+02   1.54013e-01 DIIS
   @DF-RHF iter   3:  -295.17849204608945   -5.03699e+00   3.25854e-02 DIIS
   @DF-RHF iter   4:  -296.67615034838707   -1.49766e+00   8.07205e-03 DIIS
   @DF-RHF iter   5:  -296.72329666893000   -4.71463e-02   1.53880e-03 DIIS
   @DF-RHF iter   6:  -296.72613277004450   -2.83610e-03   1.49619e-04 DIIS
   @DF-RHF iter   7:  -296.72619849526427   -6.57252e-05   2.60875e-05 DIIS
   @DF-RHF iter   8:  -296.72620238039161   -3.88513e-06   6.18877e-06 DIIS
   @DF-RHF iter   9:  -296.72620253038218   -1.49991e-07   1.09132e-06 DIIS
   @DF-RHF iter  10:  -296.72620253463049   -4.24831e-09   2.56248e-07 DIIS
   @DF-RHF iter  11:  -296.72620253478192   -1.51431e-10   1.77570e-08 DIIS
   @DF-RHF iter  12:  -296.72620253478379   -1.87583e-12   2.55613e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436309     2Ap    -5.284834     3Ap    -5.284625  
       1App   -5.284587     4Ap    -1.978361     5Ap    -1.978305  
       2App   -1.978266     3App   -1.978043     6Ap    -1.978042  
       7Ap    -0.583171     4App   -0.104734     8Ap    -0.104665  
       9Ap    -0.103950  

    Virtual:                                                              

      10Ap     0.168767    11Ap     0.219452    12Ap     0.259617  
      13Ap     0.306927     5App    0.311660    14Ap     0.323218  
      15Ap     0.388548    16Ap     0.408206    17Ap     0.432315  
       6App    0.480930    18Ap     0.485690    19Ap     0.562248  
      20Ap     0.578357     7App    0.602691    21Ap     0.620627  
      22Ap     0.677530    23Ap     0.682542     8App    0.702003  
      24Ap     0.737309    25Ap     0.783671     9App    0.784380  
      10App    0.823050    26Ap     0.825164    27Ap     0.852824  
      28Ap     0.861614    29Ap     0.871783    11App    0.890413  
      30Ap     0.890427    12App    0.890723    31Ap     0.893566  
      32Ap     0.925920    13App    0.942700    33Ap     0.996154  
      34Ap     1.068423    35Ap     1.083317    36Ap     1.173274  
      37Ap     1.204341    38Ap     1.316278    39Ap     1.363440  
      14App    1.600713    40Ap     1.666077    41Ap     1.737850  
      42Ap     1.787420    43Ap     1.829397    44Ap     1.845707  
      45Ap     1.864992    46Ap     1.940884    15App    2.023121  
      47Ap     2.028751    16App    2.112247    48Ap     2.149318  
      17App    2.160754    49Ap     2.179692    18App    2.228137  
      50Ap     2.255376    19App    2.261467    51Ap     2.308271  
      20App    2.313626    52Ap     2.362714    21App    2.365245  
      53Ap     2.406132    54Ap     2.442100    55Ap     2.455966  
      22App    2.477671    56Ap     2.514703    23App    2.539226  
      57Ap     2.666170    58Ap     2.715522    59Ap     2.742457  
      24App    2.771933    60Ap     2.790440    25App    2.928134  
      61Ap     2.933320    26App    2.943099    62Ap     3.020365  
      63Ap     3.048326    64Ap     3.136517    27App    3.200832  
      65Ap     3.216521    66Ap     3.240151    67Ap     3.298523  
      68Ap     3.337073    69Ap     3.434419    70Ap     3.510715  
      28App    3.527862    71Ap     3.582757    72Ap     3.664451  
      73Ap     3.963433    29App    3.994520    30App    4.024209  
      31App    4.083235    32App    4.125154    33App    4.150492  
      34App    4.199771    35App    4.303708    74Ap     4.330079  
      75Ap     4.369145    36App    4.431608    76Ap     4.434322  
      37App    4.458895    77Ap     4.519071    78Ap     4.683097  
      79Ap     4.841589    80Ap     4.951068    81Ap     5.062487  
      82Ap     5.112054    38App    5.249304    83Ap     5.280424  
      84Ap     5.486290    85Ap     5.910271    86Ap     6.252605  
      87Ap     6.290997    88Ap     6.378569    89Ap     6.417643  
      39App   19.426783    90Ap    19.436063    91Ap    19.513236  
      92Ap    19.531662    93Ap    19.746809    94Ap    26.756190  
      95Ap    26.891438    96Ap    26.995642    97Ap    56.670104  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72620253478379

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2966175882426114
    Two-Electron Energy =                 228.5704150534588166
    Total Energy =                       -296.7262025347837948


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.132750286863     1.967485840816     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14078  B =      0.00433  C =      0.00420 [cm^-1]
  Rotational constants: A =   4220.55123  B =    129.69911  C =    125.93588 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4900232987E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73071045204017   -2.96731e+02   1.22007e-03 
   @DF-RHF iter   1:  -296.74243737629592   -1.17269e-02   1.61946e-04 
   @DF-RHF iter   2:  -296.74348275916304   -1.04538e-03   4.96165e-05 DIIS
   @DF-RHF iter   3:  -296.74362309303859   -1.40334e-04   1.07630e-05 DIIS
   @DF-RHF iter   4:  -296.74362649422096   -3.40118e-06   4.04156e-06 DIIS
   @DF-RHF iter   5:  -296.74362694603343   -4.51812e-07   8.23560e-07 DIIS
   @DF-RHF iter   6:  -296.74362697865274   -3.26193e-08   4.36578e-07 DIIS
   @DF-RHF iter   7:  -296.74362698460379   -5.95105e-09   5.85830e-08 DIIS
   @DF-RHF iter   8:  -296.74362698483850   -2.34706e-10   9.41421e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464725     1App   -5.312910     2Ap    -5.312910  
       3Ap    -5.312909     4Ap    -2.006810     2App   -2.006808  
       5Ap    -2.006808     3App   -2.006806     6Ap    -2.006806  
       7Ap    -0.607774     4App   -0.126168     8Ap    -0.126155  
       9Ap    -0.126124  

    Virtual:                                                              

      10Ap     0.115798    11Ap     0.145339    12Ap     0.176229  
       5App    0.182988    13Ap     0.185605    14Ap     0.190267  
      15Ap     0.203790     6App    0.203827    16Ap     0.223329  
      17Ap     0.234081    18Ap     0.254240     7App    0.261591  
      19Ap     0.274016     8App    0.284359    20Ap     0.288557  
      21Ap     0.305401    22Ap     0.308931    23Ap     0.318294  
       9App    0.327070    10App    0.331377    24Ap     0.341910  
      11App    0.348278    25Ap     0.352646    12App    0.361355  
      26Ap     0.364654    27Ap     0.373079    28Ap     0.376945  
      29Ap     0.385307    30Ap     0.399790    13App    0.415515  
      31Ap     0.418750    14App    0.419786    32Ap     0.422341  
      15App    0.426472    33Ap     0.442645    34Ap     0.457438  
      35Ap     0.466267    16App    0.469717    36Ap     0.476776  
      17App    0.482168    37Ap     0.486359    38Ap     0.492744  
      39Ap     0.515838    18App    0.522661    40Ap     0.536007  
      19App    0.536577    41Ap     0.545851    20App    0.557180  
      42Ap     0.560683    43Ap     0.569823    44Ap     0.585640  
      21App    0.586763    22App    0.588798    45Ap     0.590446  
      46Ap     0.600520    47Ap     0.617090    48Ap     0.637954  
      49Ap     0.650535    23App    0.651145    50Ap     0.655536  
      51Ap     0.667076    24App    0.672909    52Ap     0.684312  
      53Ap     0.694793    54Ap     0.713180    25App    0.716666  
      26App    0.717249    27App    0.724129    55Ap     0.726929  
      56Ap     0.729425    57Ap     0.736105    28App    0.744777  
      29App    0.754106    58Ap     0.763751    30App    0.781595  
      59Ap     0.782188    60Ap     0.788329    31App    0.799039  
      61Ap     0.804334    62Ap     0.823490    63Ap     0.832517  
      64Ap     0.836793    65Ap     0.851654    66Ap     0.875070  
      32App    0.877440    67Ap     0.888315    68Ap     0.889403  
      33App    0.913261    69Ap     0.938117    34App    0.951403  
      70Ap     0.974213    35App    0.999417    71Ap     1.008315  
      72Ap     1.015732    73Ap     1.037856    74Ap     1.057412  
      75Ap     1.082200    76Ap     1.110174    77Ap     1.120486  
      36App    1.130033    78Ap     1.171151    79Ap     1.202729  
      80Ap     1.258290    81Ap     1.317068    37App    1.326523  
      82Ap     1.352057    83Ap     1.384583    38App    1.384907  
      39App    1.387174    84Ap     1.387913    40App    1.388626  
      85Ap     1.399288    41App    1.401524    42App    1.414526  
      86Ap     1.414817    87Ap     1.434009    88Ap     1.441561  
      89Ap     1.452493    43App    1.461519    90Ap     1.473465  
      91Ap     1.491661    44App    1.493590    45App    1.497303  
      92Ap     1.515316    93Ap     1.525134    46App    1.532815  
      94Ap     1.557742    95Ap     1.581622    96Ap     1.587170  
      47App    1.597903    97Ap     1.604063    48App    1.618492  
      98Ap     1.635496    99Ap     1.654829    49App    1.656215  
     100Ap     1.660286    50App    1.686206   101Ap     1.695422  
      51App    1.699245   102Ap     1.701766   103Ap     1.712238  
     104Ap     1.715771    52App    1.716580   105Ap     1.739216  
      53App    1.757040   106Ap     1.765418   107Ap     1.783650  
      54App    1.803985   108Ap     1.818982   109Ap     1.827836  
     110Ap     1.846340   111Ap     1.871760   112Ap     1.892973  
      55App    1.896092   113Ap     1.899791   114Ap     1.920859  
      56App    1.947059   115Ap     1.959683   116Ap     2.024007  
      57App    2.026091    58App    2.029943   117Ap     2.034967  
      59App    2.039860   118Ap     2.073052   119Ap     2.080507  
     120Ap     2.119034   121Ap     2.146504    60App    2.160622  
     122Ap     2.176451   123Ap     2.222756    61App    2.233987  
     124Ap     2.259436    62App    2.271382   125Ap     2.379115  
     126Ap     2.419553    63App    2.464180   127Ap     2.482195  
      64App    2.485141   128Ap     2.503151   129Ap     2.557316  
     130Ap     2.590612   131Ap     2.599594    65App    2.686830  
     132Ap     2.697718    66App    2.766768   133Ap     2.797015  
     134Ap     2.875474   135Ap     2.956226   136Ap     2.990999  
     137Ap     3.140128   138Ap     3.195795   139Ap     3.196646  
     140Ap     3.318028   141Ap     3.351507   142Ap     3.555929  
     143Ap     3.600013    67App    3.712819   144Ap     3.744551  
      68App    3.749201   145Ap     3.749285    69App    3.749678  
     146Ap     3.755876    70App    3.756158   147Ap     3.775270  
      71App    3.790468   148Ap     3.799525    72App    3.835413  
      73App    3.914283   149Ap     3.924232    74App    3.933032  
      75App    3.946134    76App    3.981872   150Ap     3.992967  
      77App    4.019556   151Ap     4.022434    78App    4.106015  
      79App    4.110250   152Ap     4.122501   153Ap     4.133031  
     154Ap     4.153311   155Ap     4.219876   156Ap     4.241788  
      80App    4.263005   157Ap     4.288008   158Ap     4.311378  
      81App    4.327938   159Ap     4.329894   160Ap     4.404679  
      82App    4.409378    83App    4.448979   161Ap     4.461823  
      84App    4.477772   162Ap     4.490291   163Ap     4.533537  
      85App    4.565643   164Ap     4.584093   165Ap     4.637580  
     166Ap     4.672485    86App    4.674847    87App    4.679756  
     167Ap     4.684338    88App    4.709400    89App    4.736254  
     168Ap     4.738702   169Ap     4.757850    90App    4.779331  
      91App    4.783289   170Ap     4.790854   171Ap     4.811448  
     172Ap     4.824670   173Ap     4.864394    92App    4.869935  
      93App    4.877135   174Ap     4.883176    94App    4.918351  
      95App    4.922435   175Ap     4.926556    96App    4.943947  
     176Ap     4.944466    97App    4.958824   177Ap     4.964786  
      98App    4.971029   178Ap     4.980154    99App    5.002317  
     179Ap     5.007952   180Ap     5.015377   181Ap     5.046634  
     182Ap     5.066510   100App    5.099790   183Ap     5.107876  
     101App    5.134712   184Ap     5.137128   185Ap     5.169862  
     102App    5.207830   186Ap     5.220425   187Ap     5.261657  
     188Ap     5.270474   103App    5.315422   189Ap     5.325744  
     190Ap     5.362561   191Ap     5.405908   192Ap     5.470559  
     193Ap     5.497001   104App    5.521523   194Ap     5.531672  
     195Ap     5.571435   196Ap     5.605659   197Ap     5.646956  
     198Ap     5.711424   199Ap     5.820171   200Ap     5.872098  
     201Ap     5.895991   202Ap     5.960682   203Ap     5.970813  
     105App    6.007695   204Ap     6.113821   106App    6.122605  
     205Ap     6.235349   206Ap     6.252459   107App    6.267195  
     108App    6.353114   207Ap     6.389691   109App    6.410209  
     110App    6.496468   111App    6.510129   208Ap     6.510660  
     112App    6.555350   209Ap     6.595734   113App    6.641390  
     210Ap     6.656913   114App    6.797782   211Ap     6.804056  
     212Ap     6.829883   115App    6.832449   213Ap     6.971721  
     214Ap     7.013682   116App    7.096753   215Ap     7.154173  
     216Ap     7.175660   117App    7.242768   118App    7.336565  
     217Ap     7.344888   119App    7.377864   120App    7.420999  
     121App    7.457907   122App    7.463693   218Ap     7.496815  
     123App    7.558438   124App    7.606908   219Ap     7.635486  
     220Ap     7.711173   125App    7.787565   221Ap     7.877340  
     126App    7.929097   222Ap     7.966763   223Ap     7.992856  
     224Ap     8.095479   225Ap     8.138204   226Ap     8.221964  
     227Ap     8.374141   228Ap     8.417029   229Ap     8.727234  
     230Ap     8.759326   231Ap     8.877416   232Ap     8.892541  
     233Ap     8.981645   234Ap     9.469301   235Ap     9.513990  
     236Ap     9.554122   237Ap     9.627784   238Ap     9.855718  
     239Ap     9.877712   240Ap    11.514720   241Ap    11.708541  
     242Ap    14.980714   243Ap    15.036237   244Ap    15.392595  
     127App   35.499185   245Ap    35.505146   246Ap    35.557692  
     247Ap    43.772590   248Ap    67.410669   249Ap    67.595207  
     250Ap    94.735294   251Ap    94.815186   252Ap    95.281934  
     253Ap   118.958311  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74362698483850

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6398302962900289
    Two-Electron Energy =                 227.8962033114515293
    Total Energy =                       -296.7436269848384995



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:   242.4873      Y:    92.9502      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -252.1887      Y:   -96.6690      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.7014      Y:    -3.7188      Z:     0.0000     Total:    10.3897

  Dipole Moment: [D]
     X:   -24.6585      Y:    -9.4522      Z:     0.0000     Total:    26.4081


*** tstop() called on g5 at Tue Mar 12 15:51:16 2019
Module time:
	user time   =      56.31 seconds =       0.94 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    3471.73 seconds =      57.86 minutes
	system time =      57.22 seconds =       0.95 minutes
	total time  =       1246 seconds =      20.77 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:51:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436269848384995 [Eh]
	 Singles Energy            =      -0.0000000000002374 [Eh]
	 Same-Spin Energy          =      -0.2118473540745793 [Eh]
	 Opposite-Spin Energy      =      -0.3807649366683240 [Eh]
	 Correlation Energy        =      -0.5926122907431406 [Eh]
	 Total Energy              =    -297.3362392755816472 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706157846915264 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4569179240019888 [Eh]
	 SCS Correlation Energy    =      -0.5275337086937526 [Eh]
	 SCS Total Energy          =    -297.2711606935322379 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:51:20 2019
Module time:
	user time   =      11.71 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3483.44 seconds =      58.06 minutes
	system time =      57.59 seconds =       0.96 minutes
	total time  =       1250 seconds =      20.83 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33623927558165)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:51:20 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.132750286863     1.967485840816     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14078  B =      0.00433  C =      0.00420 [cm^-1]
  Rotational constants: A =   4220.55123  B =    129.69911  C =    125.93588 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7780379534E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09126583915733   -2.41091e+02   8.26432e-02 
   @DF-RHF iter   1:  -243.22961750821668   -2.13835e+00   1.02088e-02 
   @DF-RHF iter   2:  -243.36109004484086   -1.31473e-01   4.27393e-03 DIIS
   @DF-RHF iter   3:  -243.38498943684294   -2.38994e-02   1.00491e-03 DIIS
   @DF-RHF iter   4:  -243.38725760322203   -2.26817e-03   2.55727e-04 DIIS
   @DF-RHF iter   5:  -243.38740777889640   -1.50176e-04   9.28371e-05 DIIS
   @DF-RHF iter   6:  -243.38743275171231   -2.49728e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38743400215759   -1.25045e-06   5.96252e-06 DIIS
   @DF-RHF iter   8:  -243.38743409084029   -8.86827e-08   1.57449e-06 DIIS
   @DF-RHF iter   9:  -243.38743409748727   -6.64699e-09   4.42911e-07 DIIS
   @DF-RHF iter  10:  -243.38743409806995   -5.82673e-10   1.54593e-07 DIIS
   @DF-RHF iter  11:  -243.38743409813551   -6.55689e-11   4.51279e-08 DIIS
   @DF-RHF iter  12:  -243.38743409814211   -6.59384e-12   1.72509e-08 DIIS
   @DF-RHF iter  13:  -243.38743409814327   -1.16529e-12   6.05242e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793838     2Ap   -15.792119     3Ap   -15.791987  
       4Ap   -11.601078     5Ap   -11.447495     6Ap    -1.525457  
       7Ap    -1.389834     8Ap    -1.375720     9Ap    -1.136074  
      10Ap    -1.037860    11Ap    -0.979943    12Ap    -0.940641  
      13Ap    -0.865166    14Ap    -0.861585     1App   -0.827968  
      15Ap    -0.801282     2App   -0.746791    16Ap    -0.727888  
       3App   -0.623842     4App   -0.594410  

    Virtual:                                                              

      17Ap    -0.025644     5App    0.006778    18Ap     0.010804  
      19Ap     0.027769    20Ap     0.044386    21Ap     0.073984  
      22Ap     0.092254    23Ap     0.114611     6App    0.116605  
      24Ap     0.117599    25Ap     0.157048     7App    0.157491  
      26Ap     0.188749    27Ap     0.201524    28Ap     0.233813  
      29Ap     0.314987    30Ap     0.327743    31Ap     0.369042  
       8App    0.470429    32Ap     0.497012    33Ap     0.519862  
       9App    0.533826    34Ap     0.545276    35Ap     0.565489  
      36Ap     0.576971    37Ap     0.697020    38Ap     0.701543  
      10App    0.723509    39Ap     0.724818    40Ap     0.742899  
      41Ap     0.776919    42Ap     0.789512    11App    0.817740  
      12App    0.839293    43Ap     0.855964    44Ap     0.878875  
      45Ap     0.910206    13App    0.927036    46Ap     0.928254  
      47Ap     0.945326    14App    0.971733    48Ap     0.974123  
      15App    0.974725    49Ap     0.975468    50Ap     1.011754  
      16App    1.075982    51Ap     1.083187    52Ap     1.097692  
      53Ap     1.111467    54Ap     1.163543    55Ap     1.195111  
      17App    1.219657    18App    1.288446    56Ap     1.298973  
      19App    1.300236    20App    1.378080    21App    1.397838  
      57Ap     1.405327    58Ap     1.433920    59Ap     1.515571  
      22App    1.618360    23App    1.666595    60Ap     1.744139  
      61Ap     1.788536    24App    1.849556    62Ap     1.882530  
      25App    1.891281    63Ap     1.927668    26App    1.939910  
      64Ap     1.951852    65Ap     1.976276    66Ap     2.003215  
      67Ap     2.013583    27App    2.066014    68Ap     2.093594  
      69Ap     2.106386    70Ap     2.164845    71Ap     2.270695  
      72Ap     2.332425    73Ap     2.419659    28App    2.423635  
      74Ap     2.431091    75Ap     2.505027    76Ap     2.563097  
      29App    2.595268    77Ap     2.634390    30App    2.652818  
      31App    2.686308    32App    2.778287    78Ap     2.801962  
      33App    2.927562    34App    2.972894    79Ap     3.067968  
      35App    3.115649    80Ap     3.138440    81Ap     3.165160  
      82Ap     3.182468    83Ap     3.261617    84Ap     3.341588  
      85Ap     3.392369    86Ap     3.420136    87Ap     3.809185  
      88Ap     3.873790    36App    7.724116    89Ap     7.728033  
      90Ap     7.764882    91Ap     9.164065    37App   10.155351  
      92Ap    10.155815    38App   10.155937    93Ap    10.156044  
      94Ap    10.169856    39App   53.938546    95Ap    53.954410  
      96Ap    54.112744    97Ap   128.373864  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38743409814327

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389762203060172
    Two-Electron Energy =                 266.1085102378353895
    Total Energy =                       -243.3874340981432738


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.132750286863     1.967485840816     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14078  B =      0.00433  C =      0.00420 [cm^-1]
  Rotational constants: A =   4220.55123  B =    129.69911  C =    125.93588 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4900232987E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52199297570374   -2.43522e+02   1.33681e-02 
   @DF-RHF iter   1:  -243.66290063656990   -1.40908e-01   4.22662e-04 
   @DF-RHF iter   2:  -243.66383687696785   -9.36240e-04   7.48963e-05 DIIS
   @DF-RHF iter   3:  -243.66390059058403   -6.37136e-05   2.75958e-05 DIIS
   @DF-RHF iter   4:  -243.66391006401403   -9.47343e-06   7.09255e-06 DIIS
   @DF-RHF iter   5:  -243.66391102593437   -9.61920e-07   1.83026e-06 DIIS
   @DF-RHF iter   6:  -243.66391107766080   -5.17264e-08   6.80511e-07 DIIS
   @DF-RHF iter   7:  -243.66391108637558   -8.71478e-09   1.36143e-07 DIIS
   @DF-RHF iter   8:  -243.66391108672116   -3.45580e-10   5.53782e-08 DIIS
   @DF-RHF iter   9:  -243.66391108677814   -5.69855e-11   1.33979e-08 DIIS
   @DF-RHF iter  10:  -243.66391108678428   -6.13909e-12   5.26373e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789432     3Ap   -15.787259  
       4Ap   -11.595725     5Ap   -11.440117     6Ap    -1.535206  
       7Ap    -1.400468     8Ap    -1.387149     9Ap    -1.142973  
      10Ap    -1.041997    11Ap    -0.976964    12Ap    -0.938349  
      13Ap    -0.861701    14Ap    -0.858978     1App   -0.826240  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727185  
       3App   -0.622281     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084930    18Ap    -0.058828    19Ap    -0.054973  
       5App   -0.040940    20Ap    -0.033487    21Ap    -0.026828  
      22Ap    -0.011189     6App   -0.010849    23Ap    -0.008028  
      24Ap     0.004568     7App    0.018165    25Ap     0.030241  
      26Ap     0.041485     8App    0.047623    27Ap     0.051480  
      28Ap     0.061679     9App    0.061982    10App    0.071891  
      29Ap     0.074720    30Ap     0.090881    11App    0.097133  
      31Ap     0.098564    12App    0.117891    32Ap     0.120283  
      33Ap     0.120795    13App    0.123733    34Ap     0.131155  
      35Ap     0.138589    14App    0.139955    36Ap     0.153213  
      37Ap     0.155351    38Ap     0.167652    15App    0.170151  
      39Ap     0.173630    40Ap     0.176153    16App    0.185761  
      17App    0.192927    41Ap     0.199317    42Ap     0.207056  
      43Ap     0.217434    44Ap     0.220674    45Ap     0.228394  
      18App    0.230457    46Ap     0.240464    47Ap     0.256687  
      19App    0.257682    48Ap     0.259925    49Ap     0.274890  
      50Ap     0.287307    20App    0.288371    51Ap     0.300639  
      21App    0.310895    52Ap     0.316202    53Ap     0.325829  
      22App    0.329945    23App    0.339444    54Ap     0.347126  
      55Ap     0.355206    56Ap     0.365462    57Ap     0.371567  
      24App    0.383564    58Ap     0.387023    59Ap     0.399368  
      60Ap     0.412460    25App    0.416487    61Ap     0.418583  
      62Ap     0.421119    63Ap     0.428757    26App    0.440973  
      64Ap     0.451076    65Ap     0.456284    66Ap     0.457814  
      27App    0.477240    67Ap     0.498658    68Ap     0.512879  
      69Ap     0.525684    28App    0.528217    29App    0.538373  
      70Ap     0.562268    30App    0.563215    71Ap     0.571132  
      31App    0.584992    72Ap     0.589457    32App    0.599876  
      33App    0.612680    73Ap     0.614104    74Ap     0.616467  
      34App    0.629284    75Ap     0.635228    76Ap     0.649339  
      35App    0.656592    77Ap     0.661353    78Ap     0.693741  
      79Ap     0.698459    80Ap     0.711927    81Ap     0.726914  
      36App    0.737901    82Ap     0.754809    83Ap     0.761875  
      37App    0.765776    84Ap     0.769401    38App    0.788778  
      85Ap     0.792705    86Ap     0.814512    87Ap     0.836048  
      88Ap     0.866399    89Ap     0.885652    90Ap     0.909827  
      39App    0.927254    91Ap     0.942772    92Ap     0.952965  
      40App    0.962227    93Ap     0.975079    41App    0.982045  
      94Ap     0.987717    95Ap     1.013730    96Ap     1.019771  
      97Ap     1.047103    42App    1.055854    43App    1.065301  
      98Ap     1.073982    44App    1.089139    99Ap     1.110035  
      45App    1.112823   100Ap     1.131560   101Ap     1.162559  
      46App    1.169228   102Ap     1.191404    47App    1.205204  
     103Ap     1.205342    48App    1.241953   104Ap     1.271496  
     105Ap     1.283914    49App    1.288021   106Ap     1.309439  
     107Ap     1.338910    50App    1.369801   108Ap     1.372360  
     109Ap     1.380373   110Ap     1.413556   111Ap     1.440348  
     112Ap     1.464250   113Ap     1.491693    51App    1.505997  
     114Ap     1.520216    52App    1.556333   115Ap     1.569999  
     116Ap     1.599074   117Ap     1.620080   118Ap     1.633563  
      53App    1.639678   119Ap     1.675593    54App    1.680613  
      55App    1.714888   120Ap     1.731620   121Ap     1.840657  
      56App    1.849422    57App    1.855230   122Ap     1.865297  
      58App    1.867316    59App    1.868087   123Ap     1.868230  
     124Ap     1.875419    60App    1.886529    61App    1.896872  
     125Ap     1.913905   126Ap     1.922485   127Ap     1.937854  
     128Ap     1.943127   129Ap     1.971215    62App    1.981309  
     130Ap     1.989395   131Ap     1.996476   132Ap     2.004555  
     133Ap     2.046559   134Ap     2.109106    63App    2.174864  
      64App    2.202174   135Ap     2.204023    65App    2.207898  
     136Ap     2.219956   137Ap     2.260940   138Ap     2.274778  
     139Ap     2.317903   140Ap     2.387921   141Ap     2.411421  
     142Ap     2.458287   143Ap     2.532501    66App    2.552372  
      67App    2.602607   144Ap     2.636920    68App    2.689696  
     145Ap     2.759045   146Ap     2.801193   147Ap     2.834145  
      69App    2.883935   148Ap     2.884530   149Ap     2.919041  
     150Ap     2.934553   151Ap     2.975125    70App    2.991925  
      71App    3.003768   152Ap     3.031747   153Ap     3.045270  
     154Ap     3.056627    72App    3.064888    73App    3.138698  
      74App    3.158069   155Ap     3.158754    75App    3.186203  
     156Ap     3.206796   157Ap     3.240242   158Ap     3.275145  
      76App    3.281327   159Ap     3.284132    77App    3.295599  
      78App    3.299058   160Ap     3.316979    79App    3.325914  
     161Ap     3.338653    80App    3.354212   162Ap     3.368059  
     163Ap     3.419849   164Ap     3.430506   165Ap     3.463749  
      81App    3.486716    82App    3.522050   166Ap     3.550312  
     167Ap     3.569662   168Ap     3.587213    83App    3.590160  
      84App    3.629759   169Ap     3.638805    85App    3.657792  
     170Ap     3.663473   171Ap     3.696321    86App    3.735260  
     172Ap     3.746291   173Ap     3.800939    87App    3.822842  
     174Ap     3.876859    88App    3.901753   175Ap     3.930005  
      89App    3.932654   176Ap     3.943302    90App    4.019263  
     177Ap     4.032709    91App    4.042605   178Ap     4.052566  
     179Ap     4.098031   180Ap     4.121714    92App    4.124451  
     181Ap     4.147162    93App    4.179791    94App    4.206289  
     182Ap     4.207668    95App    4.216055   183Ap     4.232717  
      96App    4.238991   184Ap     4.243831   185Ap     4.278181  
      97App    4.288300   186Ap     4.313007    98App    4.346449  
     187Ap     4.356106    99App    4.387785   188Ap     4.428764  
     189Ap     4.432310   100App    4.454452   190Ap     4.469966  
     191Ap     4.505491   192Ap     4.532474   193Ap     4.565348  
     194Ap     4.579237   195Ap     4.604151   196Ap     4.629875  
     101App    4.671015   197Ap     4.714377   198Ap     4.821725  
     199Ap     4.871063   200Ap     4.917667   201Ap     4.941879  
     202Ap     4.946950   102App    4.972085   103App    4.980983  
     203Ap     4.993811   104App    5.015256   204Ap     5.027893  
     105App    5.042303   106App    5.077641   205Ap     5.111220  
     107App    5.142554   108App    5.202028   206Ap     5.247252  
     109App    5.270989   207Ap     5.272148   208Ap     5.335503  
     209Ap     5.385929   110App    5.394056   111App    5.400137  
     210Ap     5.457447   211Ap     5.498568   112App    5.515877  
     212Ap     5.556191   213Ap     5.566251   113App    5.571120  
     114App    5.610744   214Ap     5.633415   215Ap     5.675012  
     115App    5.744615   216Ap     5.777975   116App    5.795450  
     217Ap     5.819745   117App    5.851138   118App    5.866698  
     218Ap     5.885969   219Ap     5.941143   220Ap     5.986321  
     119App    6.012876   221Ap     6.036474   120App    6.085409  
     222Ap     6.107749   223Ap     6.149183   224Ap     6.174962  
     225Ap     6.321228   226Ap     6.442031   227Ap     6.600636  
     228Ap     6.738066   229Ap     6.817436   230Ap     6.970278  
     231Ap     7.050000   232Ap     7.130113   233Ap     7.166279  
     234Ap     7.318902   121App   10.032723   235Ap    10.039993  
     236Ap    10.087695   122App   10.089469   123App   10.089746  
     237Ap    10.089765   124App   10.093609   238Ap    10.099675  
     239Ap    10.114494   240Ap    10.119287   125App   12.567983  
     241Ap    12.569805   126App   12.575100   242Ap    12.597903  
     243Ap    12.639958   244Ap    16.944489   245Ap    24.414228  
     246Ap    24.736327   247Ap    34.022919   248Ap    34.078011  
     249Ap    34.532586   127App   84.023964   250Ap    84.030970  
     251Ap    84.092590   252Ap    88.129227   253Ap   288.924371  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391108678428

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988040365378765
    Two-Electron Energy =                 266.3918610654262693
    Total Energy =                       -243.6639110867842533



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g5 at Tue Mar 12 15:51:42 2019
Module time:
	user time   =      61.73 seconds =       1.03 minutes
	system time =       0.82 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    3545.20 seconds =      59.09 minutes
	system time =      58.41 seconds =       0.97 minutes
	total time  =       1272 seconds =      21.20 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:51:42 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639110867842817 [Eh]
	 Singles Energy            =      -0.0000000000001107 [Eh]
	 Same-Spin Energy          =      -0.2392870288165509 [Eh]
	 Opposite-Spin Energy      =      -0.8067576355994278 [Eh]
	 Correlation Energy        =      -1.0460446644160895 [Eh]
	 Total Energy              =    -244.7099557512003685 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797623429388503 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681091627193134 [Eh]
	 SCS Correlation Energy    =      -1.0478715056582744 [Eh]
	 SCS Total Energy          =    -244.7117825924425460 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:51:46 2019
Module time:
	user time   =      13.18 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3558.38 seconds =      59.31 minutes
	system time =      58.88 seconds =       0.98 minutes
	total time  =       1276 seconds =      21.27 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70995575120037)

   ==> 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 g5
*** at Tue Mar 12 15:51:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.132750286863     1.967485840816     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14078  B =      0.00433  C =      0.00420 [cm^-1]
  Rotational constants: A =   4220.55123  B =    129.69911  C =    125.93588 [MHz]
  Nuclear repulsion =  291.279428313976553

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7780379534E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41473868571285   -2.88415e+02   2.52441e-01 
   @DF-RHF iter   1:  -424.84351848840845   -1.36429e+02   2.53657e-01 
   @DF-RHF iter   2:  -415.94181548410739    8.90170e+00   2.05817e-01 DIIS
   @DF-RHF iter   3:  -496.44202813209426   -8.05002e+01   1.37440e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -463.51020350872875    3.29318e+01   1.00011e-01 DIIS
   @DF-RHF iter   5:  -513.89144349771766   -5.03812e+01   9.17371e-02 DIIS
   @DF-RHF iter   6:  -520.85017242627396   -6.95873e+00   6.37607e-02 DIIS
   @DF-RHF iter   7:  -539.53455894786293   -1.86844e+01   2.05876e-02 DIIS
   @DF-RHF iter   8:  -540.16454711477616   -6.29988e-01   6.02277e-03 DIIS
   @DF-RHF iter   9:  -540.21454831229073   -5.00012e-02   1.86969e-03 DIIS
   @DF-RHF iter  10:  -540.22178123891240   -7.23293e-03   9.76351e-04 DIIS
   @DF-RHF iter  11:  -540.22428846742298   -2.50723e-03   3.24429e-04 DIIS
   @DF-RHF iter  12:  -540.22465939961933   -3.70932e-04   1.13958e-04 DIIS
   @DF-RHF iter  13:  -540.22471206256876   -5.26629e-05   3.58565e-05 DIIS
   @DF-RHF iter  14:  -540.22471673300356   -4.67043e-06   1.25188e-05 DIIS
   @DF-RHF iter  15:  -540.22471702493590   -2.91932e-07   4.08146e-06 DIIS
   @DF-RHF iter  16:  -540.22471707593388   -5.09980e-08   1.43974e-06 DIIS
   @DF-RHF iter  17:  -540.22471708232524   -6.39136e-09   4.97297e-07 DIIS
   @DF-RHF iter  18:  -540.22471708285627   -5.31031e-10   1.35661e-07 DIIS
   @DF-RHF iter  19:  -540.22471708293972   -8.34461e-11   3.29352e-08 DIIS
   @DF-RHF iter  20:  -540.22471708294370   -3.97904e-12   7.37170e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.698158     2Ap   -15.684598     3Ap   -15.672878  
       4Ap   -11.494406     5Ap   -11.356991     6Ap    -7.551853  
       7Ap    -5.401184     8Ap    -5.399798     1App   -5.399614  
       9Ap    -2.094762    10Ap    -2.094336     2App   -2.094145  
       3App   -2.092711    11Ap    -2.092706    12Ap    -1.419637  
      13Ap    -1.285739    14Ap    -1.266868    15Ap    -1.038034  
      16Ap    -0.934895    17Ap    -0.873442    18Ap    -0.833158  
      19Ap    -0.764777    20Ap    -0.747576     4App   -0.727081  
      21Ap    -0.700033    22Ap    -0.697159     5App   -0.650245  
      23Ap    -0.635597     6App   -0.520708     7App   -0.486878  
      24Ap    -0.221120    25Ap    -0.216760     8App   -0.216120  

    Virtual:                                                              

      26Ap     0.084468     9App    0.110800    27Ap     0.117452  
      28Ap     0.146123    29Ap     0.163764    30Ap     0.181256  
      10App    0.199633    31Ap     0.208843    32Ap     0.238433  
      33Ap     0.287993    34Ap     0.325000    35Ap     0.421982  
      36Ap     0.427065    37Ap     0.470416    11App    0.563199  
      38Ap     0.570768    39Ap     0.597923    40Ap     0.617266  
      12App    0.635507    41Ap     0.647996    42Ap     0.665085  
      43Ap     0.698043    44Ap     0.713094    13App    0.713131  
      45Ap     0.742887    46Ap     0.772490    47Ap     0.773559  
      14App    0.776397    48Ap     0.778711    15App    0.778734  
      49Ap     0.785883    50Ap     0.798787    16App    0.810911  
      51Ap     0.835286    52Ap     0.838912    53Ap     0.870744  
      17App    0.917496    54Ap     0.946193    18App    0.950850  
      55Ap     0.973835    56Ap     1.022842    19App    1.031920  
      57Ap     1.044098    58Ap     1.099061    59Ap     1.206776  
      60Ap     1.227363    61Ap     1.301293    20App    1.316310  
      21App    1.386693    62Ap     1.405568    22App    1.417083  
      23App    1.485861    24App    1.505921    63Ap     1.512376  
      64Ap     1.536635    65Ap     1.611890    25App    1.705698  
      26App    1.767183    66Ap     1.844482    67Ap     1.903234  
      27App    1.946504    68Ap     1.978364    28App    1.989941  
      69Ap     2.025726    29App    2.050699    70Ap     2.054952  
      71Ap     2.077031    72Ap     2.109663    73Ap     2.118782  
      30App    2.162990    74Ap     2.201426    75Ap     2.211430  
      76Ap     2.266623    77Ap     2.376500    78Ap     2.432580  
      31App    2.518591    79Ap     2.524352    80Ap     2.540609  
      81Ap     2.605165    82Ap     2.666540    32App    2.703360  
      83Ap     2.739608    33App    2.758590    34App    2.791667  
      35App    2.880564    84Ap     2.895271    36App    3.029684  
      37App    3.080295    85Ap     3.163961    38App    3.209473  
      86Ap     3.235252    87Ap     3.268827    88Ap     3.296254  
      89Ap     3.365931    90Ap     3.451282    91Ap     3.503726  
      92Ap     3.523303    93Ap     3.919518    94Ap     3.979481  
      39App   19.312022    95Ap    19.321103    96Ap    19.410594  
      97Ap    56.554587  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22471708294370

   => Energetics <=

    Nuclear Repulsion Energy =            291.2794283139765525
    One-Electron Energy =               -1426.2803543765994618
    Two-Electron Energy =                 594.7762089796792679
    Total Energy =                       -540.2247170829436982


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.132750286863     1.967485840816     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14078  B =      0.00433  C =      0.00420 [cm^-1]
  Rotational constants: A =   4220.55123  B =    129.69911  C =    125.93588 [MHz]
  Nuclear repulsion =  291.279428313976553

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4900232987E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.36377445936853   -5.40364e+02   1.34244e-02 
   @DF-RHF iter   1:  -540.51574150371630   -1.51967e-01   4.50526e-04 
   @DF-RHF iter   2:  -540.51749310723471   -1.75160e-03   8.99573e-05 DIIS
   @DF-RHF iter   3:  -540.51764808944324   -1.54982e-04   3.61981e-05 DIIS
   @DF-RHF iter   4:  -540.51766905577699   -2.09663e-05   1.01784e-05 DIIS
   @DF-RHF iter   5:  -540.51767258761879   -3.53184e-06   3.05465e-06 DIIS
   @DF-RHF iter   6:  -540.51767284926427   -2.61645e-07   1.17550e-06 DIIS
   @DF-RHF iter   7:  -540.51767290988676   -6.06225e-08   2.64618e-07 DIIS
   @DF-RHF iter   8:  -540.51767291293459   -3.04783e-09   1.10396e-07 DIIS
   @DF-RHF iter   9:  -540.51767291327599   -3.41402e-10   2.42337e-08 DIIS
   @DF-RHF iter  10:  -540.51767291329645   -2.04636e-11   1.08101e-08 DIIS
   @DF-RHF iter  11:  -540.51767291329918   -2.72848e-12   2.42980e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.692760     2Ap   -15.681707     3Ap   -15.668582  
       4Ap   -11.488698     5Ap   -11.348446     6Ap    -7.575704  
       7Ap    -5.424388     8Ap    -5.423668     1App   -5.423560  
       9Ap    -2.118361    10Ap    -2.118117     2App   -2.117994  
       3App   -2.117179    11Ap    -2.117175    12Ap    -1.429014  
      13Ap    -1.296027    14Ap    -1.277951    15Ap    -1.044302  
      16Ap    -0.938352    17Ap    -0.870501    18Ap    -0.830221  
      19Ap    -0.760975    20Ap    -0.745185     4App   -0.724865  
      21Ap    -0.718095    22Ap    -0.695487     5App   -0.647793  
      23Ap    -0.633647     6App   -0.518501     7App   -0.485076  
      24Ap    -0.239944    25Ap    -0.235409     8App   -0.234808  

    Virtual:                                                              

      26Ap     0.008067    27Ap     0.034692    28Ap     0.054970  
      29Ap     0.077293    30Ap     0.080158     9App    0.083177  
      10App    0.094497    31Ap     0.104278    11App    0.105055  
      32Ap     0.114238    33Ap     0.118143    34Ap     0.138248  
      12App    0.146073    35Ap     0.150781    36Ap     0.153163  
      13App    0.157699    37Ap     0.191139    14App    0.191409  
      38Ap     0.194644    39Ap     0.203194    15App    0.203669  
      40Ap     0.211331    41Ap     0.227148    16App    0.231026  
      42Ap     0.245349    17App    0.247993    43Ap     0.249273  
      44Ap     0.259010    45Ap     0.265990    46Ap     0.269376  
      18App    0.271622    47Ap     0.286286    19App    0.292963  
      48Ap     0.295805    20App    0.298748    49Ap     0.307227  
      50Ap     0.316896    51Ap     0.322297    21App    0.325246  
      52Ap     0.330899    53Ap     0.343851    22App    0.345563  
      54Ap     0.348773    55Ap     0.364651    56Ap     0.375423  
      23App    0.386765    57Ap     0.394570    24App    0.406895  
      58Ap     0.409498    59Ap     0.415247    25App    0.417054  
      60Ap     0.426025    26App    0.434175    61Ap     0.445565  
      62Ap     0.453180    27App    0.464051    63Ap     0.466724  
      64Ap     0.472958    28App    0.479238    65Ap     0.487007  
      66Ap     0.502627    67Ap     0.508390    68Ap     0.516152  
      29App    0.519633    69Ap     0.519742    70Ap     0.521523  
      71Ap     0.535602    30App    0.537015    72Ap     0.552987  
      73Ap     0.557361    31App    0.580769    74Ap     0.583373  
      75Ap     0.608222    76Ap     0.610563    32App    0.612347  
      33App    0.619516    77Ap     0.622679    34App    0.631310  
      78Ap     0.635989    35App    0.643890    79Ap     0.653980  
      80Ap     0.667202    36App    0.677668    81Ap     0.679361  
      82Ap     0.711652    37App    0.714806    83Ap     0.724512  
      84Ap     0.749242    38App    0.754050    85Ap     0.787251  
      86Ap     0.804126    87Ap     0.816478    39App    0.828855  
      88Ap     0.848356    89Ap     0.854953    90Ap     0.865763  
      40App    0.869064    41App    0.890357    91Ap     0.892025  
      92Ap     0.906612    93Ap     0.935067    94Ap     0.942835  
      95Ap     0.966604    96Ap     0.995722    97Ap     1.018407  
      42App    1.023843    98Ap     1.049579    99Ap     1.053093  
      43App    1.059816   100Ap     1.081766    44App    1.091059  
     101Ap     1.106516   102Ap     1.118384   103Ap     1.141436  
     104Ap     1.148138    45App    1.154451    46App    1.164345  
     105Ap     1.177413    47App    1.188865    48App    1.217316  
     106Ap     1.231271   107Ap     1.245421    49App    1.269623  
     108Ap     1.271861    50App    1.278078   109Ap     1.278838  
      51App    1.279106   110Ap     1.287287    52App    1.296293  
     111Ap     1.300408    53App    1.306386   112Ap     1.322866  
     113Ap     1.332757    54App    1.343260   114Ap     1.383519  
      55App    1.387242   115Ap     1.393160   116Ap     1.418609  
     117Ap     1.455129    56App    1.472043   118Ap     1.473531  
     119Ap     1.477325   120Ap     1.518867   121Ap     1.549463  
     122Ap     1.577368    57App    1.593885   123Ap     1.595444  
      58App    1.609506   124Ap     1.612593   125Ap     1.632783  
      59App    1.662804   126Ap     1.674709   127Ap     1.688984  
     128Ap     1.712131   129Ap     1.726183   130Ap     1.731737  
      60App    1.733485   131Ap     1.778508    61App    1.789535  
      62App    1.814154   132Ap     1.824725    63App    1.921259  
     133Ap     1.923775    64App    1.929098   134Ap     1.943229  
      65App    1.955801   135Ap     1.977913    66App    1.994274  
     136Ap     2.002165   137Ap     2.029853   138Ap     2.047705  
      67App    2.086537   139Ap     2.087356   140Ap     2.098733  
     141Ap     2.115148   142Ap     2.151178   143Ap     2.216254  
      68App    2.272983   144Ap     2.358968   145Ap     2.409149  
     146Ap     2.489917   147Ap     2.515794   148Ap     2.562785  
     149Ap     2.638252    69App    2.658529    70App    2.708836  
     150Ap     2.738060    71App    2.792514   151Ap     2.861757  
     152Ap     2.901671   153Ap     2.934726    72App    2.976659  
     154Ap     2.994960   155Ap     3.027439   156Ap     3.031953  
     157Ap     3.080208    73App    3.083302    74App    3.105145  
     158Ap     3.132975   159Ap     3.148762   160Ap     3.163687  
      75App    3.171722    76App    3.232269    77App    3.252344  
     161Ap     3.262324    78App    3.292418   162Ap     3.305439  
     163Ap     3.345094   164Ap     3.378506    79App    3.386726  
     165Ap     3.389427    80App    3.396715    81App    3.404336  
     166Ap     3.418362    82App    3.431296   167Ap     3.440388  
      83App    3.462661   168Ap     3.471663   169Ap     3.522561  
     170Ap     3.533365   171Ap     3.569986    84App    3.576761  
      85App    3.623575    86App    3.638791    87App    3.639397  
     172Ap     3.639459   173Ap     3.641791    88App    3.645689  
     174Ap     3.656550   175Ap     3.661512   176Ap     3.671822  
     177Ap     3.685781   178Ap     3.699796    89App    3.700220  
      90App    3.726986   179Ap     3.747512    91App    3.753466  
     180Ap     3.768101   181Ap     3.799054    92App    3.842214  
     182Ap     3.853046   183Ap     3.898827    93App    3.925877  
     184Ap     3.972522    94App    4.002945   185Ap     4.027789  
     186Ap     4.045195    95App    4.052091    96App    4.118290  
     187Ap     4.140089    97App    4.149231   188Ap     4.154839  
     189Ap     4.205123    98App    4.232335   190Ap     4.235990  
      99App    4.277618   100App    4.305552   191Ap     4.309619  
     101App    4.327423   192Ap     4.328671   193Ap     4.347678  
     102App    4.348490   194Ap     4.384739   103App    4.394174  
     195Ap     4.429547   104App    4.450387   196Ap     4.457000  
     105App    4.487856   197Ap     4.530365   198Ap     4.533434  
     106App    4.548192   199Ap     4.575095   200Ap     4.606793  
     201Ap     4.639008   202Ap     4.669486   203Ap     4.685625  
     204Ap     4.707385   205Ap     4.731514   107App    4.765090  
     206Ap     4.824441   207Ap     4.887124   208Ap     4.924183  
     209Ap     4.979969   210Ap     5.014011   211Ap     5.038462  
     212Ap     5.066964   108App    5.077390   109App    5.087925  
     213Ap     5.101375   110App    5.115680   214Ap     5.131106  
     111App    5.146341   112App    5.192417   215Ap     5.222420  
     113App    5.244483   114App    5.300658   216Ap     5.350045  
     217Ap     5.368037   115App    5.368486   218Ap     5.445796  
     219Ap     5.482776   116App    5.499567   117App    5.502232  
     220Ap     5.558981   221Ap     5.600814   118App    5.621151  
     222Ap     5.659660   119App    5.662549   223Ap     5.668760  
     120App    5.712625   224Ap     5.729435   225Ap     5.779400  
     121App    5.851101   226Ap     5.878586   122App    5.902450  
     227Ap     5.925439   123App    5.944996   124App    5.971119  
     228Ap     5.981984   229Ap     6.053749   230Ap     6.096300  
     125App    6.125710   231Ap     6.143961   126App    6.191320  
     232Ap     6.209088   233Ap     6.253485   234Ap     6.280864  
     235Ap     6.430618   236Ap     6.550162   237Ap     6.709707  
     238Ap     6.841851   239Ap     6.928563   240Ap     7.084010  
     241Ap     7.158163   242Ap     7.234689   243Ap     7.276605  
     244Ap     7.427233   245Ap    24.520750   246Ap    24.828542  
     247Ap    34.125302   248Ap    34.190499   249Ap    34.640381  
     127App   35.388425   250Ap    35.394327   251Ap    35.446504  
     252Ap    43.661692   253Ap   118.847287  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51767291329918

   => Energetics <=

    Nuclear Repulsion Energy =            291.2794283139765525
    One-Electron Energy =               -1426.3092191921721223
    Two-Electron Energy =                 594.5121179648964471
    Total Energy =                       -540.5176729132991795



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:   242.4873      Y:    92.9502      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -251.0042      Y:   -95.6986      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.5169      Y:    -2.7484      Z:     0.0000     Total:     8.9493

  Dipole Moment: [D]
     X:   -21.6477      Y:    -6.9856      Z:     0.0000     Total:    22.7469


*** tstop() called on g5 at Tue Mar 12 15:52:08 2019
Module time:
	user time   =      66.17 seconds =       1.10 minutes
	system time =       0.85 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    3624.58 seconds =      60.41 minutes
	system time =      59.73 seconds =       1.00 minutes
	total time  =       1298 seconds =      21.63 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:52:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5176729132991795 [Eh]
	 Singles Energy            =      -0.0000000000000303 [Eh]
	 Same-Spin Energy          =      -0.4525731168363212 [Eh]
	 Opposite-Spin Energy      =      -1.1891579811726460 [Eh]
	 Correlation Energy        =      -1.6417310980089974 [Eh]
	 Total Energy              =    -542.1594040113081974 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1508577056121070 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4269895774071752 [Eh]
	 SCS Correlation Energy    =      -1.5778472830193124 [Eh]
	 SCS Total Energy          =    -542.0955201963184891 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:52:13 2019
Module time:
	user time   =      16.26 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3640.84 seconds =      60.68 minutes
	system time =      60.30 seconds =       1.00 minutes
	total time  =       1303 seconds =      21.72 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15940401130820)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046195026782        0.000000000000        0.000000000000
        2     -542.159404011308      -71.039713275532      -71.039713275532

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.5   -71.039713
Molecule: Setting geometry variable R to 3.600000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:52:13 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.232579066487     1.973335179125     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14047  B =      0.00418  C =      0.00406 [cm^-1]
  Rotational constants: A =   4211.26532  B =    125.38784  C =    121.85949 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7783538429E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97035096976674   -3.09704e+01   2.49728e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -161.73651714144950   -1.30766e+02   2.72969e-01 
   @DF-RHF iter   2:  -290.14599049499515   -1.28409e+02   1.58969e-01 DIIS
   @DF-RHF iter   3:  -295.17485125871798   -5.02886e+00   3.28586e-02 DIIS
   @DF-RHF iter   4:  -296.67597820898470   -1.50113e+00   8.09488e-03 DIIS
   @DF-RHF iter   5:  -296.72322377362457   -4.72456e-02   1.56037e-03 DIIS
   @DF-RHF iter   6:  -296.72607501064442   -2.85124e-03   1.49903e-04 DIIS
   @DF-RHF iter   7:  -296.72613888651591   -6.38759e-05   2.61014e-05 DIIS
   @DF-RHF iter   8:  -296.72614259484266   -3.70833e-06   5.96001e-06 DIIS
   @DF-RHF iter   9:  -296.72614273411386   -1.39271e-07   1.01020e-06 DIIS
   @DF-RHF iter  10:  -296.72614273773985   -3.62598e-09   2.45540e-07 DIIS
   @DF-RHF iter  11:  -296.72614273787383   -1.33980e-10   1.66670e-08 DIIS
   @DF-RHF iter  12:  -296.72614273787519   -1.36424e-12   2.41230e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436141     2Ap    -5.284665     3Ap    -5.284456  
       1App   -5.284421     4Ap    -1.978190     5Ap    -1.978132  
       2App   -1.978097     3App   -1.977875     6Ap    -1.977874  
       7Ap    -0.583026     4App   -0.104590     8Ap    -0.104531  
       9Ap    -0.103853  

    Virtual:                                                              

      10Ap     0.167535    11Ap     0.218159    12Ap     0.257480  
      13Ap     0.305288     5App    0.310726    14Ap     0.321566  
      15Ap     0.385786    16Ap     0.406701    17Ap     0.429969  
       6App    0.479149    18Ap     0.483653    19Ap     0.560295  
      20Ap     0.576830     7App    0.601446    21Ap     0.619169  
      22Ap     0.675516    23Ap     0.680898     8App    0.700219  
      24Ap     0.734678    25Ap     0.781256     9App    0.782488  
      10App    0.823114    26Ap     0.824322    27Ap     0.852521  
      28Ap     0.859441    29Ap     0.871708    11App    0.890573  
      30Ap     0.890585    12App    0.890848    31Ap     0.892785  
      32Ap     0.917871    13App    0.940815    33Ap     0.993580  
      34Ap     1.060454    35Ap     1.078467    36Ap     1.170385  
      37Ap     1.200247    38Ap     1.314482    39Ap     1.361861  
      14App    1.599721    40Ap     1.664781    41Ap     1.736666  
      42Ap     1.784440    43Ap     1.827124    44Ap     1.842297  
      45Ap     1.862177    46Ap     1.939299    15App    2.021948  
      47Ap     2.026951    16App    2.111170    48Ap     2.147140  
      17App    2.157632    49Ap     2.177667    18App    2.227044  
      50Ap     2.254116    19App    2.260481    51Ap     2.304686  
      20App    2.311332    52Ap     2.360011    21App    2.363391  
      53Ap     2.404807    54Ap     2.439840    55Ap     2.452997  
      22App    2.475846    56Ap     2.512833    23App    2.537339  
      57Ap     2.664389    58Ap     2.713793    59Ap     2.740184  
      24App    2.770024    60Ap     2.788827    25App    2.926392  
      61Ap     2.930426    26App    2.940951    62Ap     3.017889  
      63Ap     3.045749    64Ap     3.132944    27App    3.199380  
      65Ap     3.213311    66Ap     3.238035    67Ap     3.296838  
      68Ap     3.334685    69Ap     3.432777    70Ap     3.509161  
      28App    3.526676    71Ap     3.581027    72Ap     3.662415  
      73Ap     3.961810    29App    3.992951    30App    4.021866  
      31App    4.081139    32App    4.123293    33App    4.149090  
      34App    4.197022    35App    4.301793    74Ap     4.328051  
      75Ap     4.365724    36App    4.429565    76Ap     4.432739  
      37App    4.456913    77Ap     4.516797    78Ap     4.681086  
      79Ap     4.839347    80Ap     4.948925    81Ap     5.060856  
      82Ap     5.109987    38App    5.248229    83Ap     5.279268  
      84Ap     5.484353    85Ap     5.908129    86Ap     6.251182  
      87Ap     6.288304    88Ap     6.376532    89Ap     6.415283  
      39App   19.426909    90Ap    19.434355    91Ap    19.508620  
      92Ap    19.523582    93Ap    19.745621    94Ap    26.753872  
      95Ap    26.889660    96Ap    26.993096    97Ap    56.664864  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72614273787519

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3005815023694822
    Two-Electron Energy =                 228.5744387644943174
    Total Energy =                       -296.7261427378751932


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.232579066487     1.973335179125     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14047  B =      0.00418  C =      0.00406 [cm^-1]
  Rotational constants: A =   4211.26532  B =    125.38784  C =    121.85949 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4977346331E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73065399367431   -2.96731e+02   1.22467e-03 
   @DF-RHF iter   1:  -296.74244602799223   -1.17920e-02   1.61324e-04 
   @DF-RHF iter   2:  -296.74349302486200   -1.04700e-03   4.95785e-05 DIIS
   @DF-RHF iter   3:  -296.74363308228203   -1.40057e-04   1.03774e-05 DIIS
   @DF-RHF iter   4:  -296.74363636240730   -3.28013e-06   3.90984e-06 DIIS
   @DF-RHF iter   5:  -296.74363677748323   -4.15076e-07   7.88109e-07 DIIS
   @DF-RHF iter   6:  -296.74363680826622   -3.07830e-08   4.24593e-07 DIIS
   @DF-RHF iter   7:  -296.74363681364855   -5.38233e-09   5.86289e-08 DIIS
   @DF-RHF iter   8:  -296.74363681388485   -2.36298e-10   9.34178e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464754     1App   -5.312939     2Ap    -5.312938  
       3Ap    -5.312938     4Ap    -2.006838     2App   -2.006837  
       5Ap    -2.006836     3App   -2.006834     6Ap    -2.006834  
       7Ap    -0.607795     4App   -0.126187     8Ap    -0.126175  
       9Ap    -0.126144  

    Virtual:                                                              

      10Ap     0.114920    11Ap     0.144538    12Ap     0.175006  
       5App    0.182965    13Ap     0.185360    14Ap     0.190767  
      15Ap     0.202832     6App    0.202932    16Ap     0.222167  
      17Ap     0.232640    18Ap     0.252985     7App    0.260423  
      19Ap     0.273003     8App    0.283175    20Ap     0.287138  
      21Ap     0.304083    22Ap     0.307706    23Ap     0.316753  
       9App    0.326315    10App    0.330272    24Ap     0.341421  
      11App    0.347555    25Ap     0.351542    12App    0.359668  
      26Ap     0.363240    27Ap     0.371000    28Ap     0.375372  
      29Ap     0.383507    30Ap     0.398233    13App    0.413846  
      31Ap     0.417173    14App    0.418054    32Ap     0.421180  
      15App    0.425130    33Ap     0.440905    34Ap     0.456137  
      35Ap     0.464246    16App    0.467302    36Ap     0.475080  
      17App    0.481228    37Ap     0.485275    38Ap     0.491352  
      39Ap     0.512728    18App    0.521185    40Ap     0.533947  
      19App    0.535435    41Ap     0.544240    20App    0.556157  
      42Ap     0.558536    43Ap     0.566997    21App    0.583884  
      44Ap     0.584743    22App    0.585966    45Ap     0.589034  
      46Ap     0.598725    47Ap     0.617362    48Ap     0.635690  
      49Ap     0.648946    23App    0.650060    50Ap     0.653916  
      51Ap     0.665450    24App    0.671252    52Ap     0.683839  
      53Ap     0.689634    54Ap     0.714959    25App    0.715381  
      26App    0.718184    27App    0.724626    55Ap     0.724936  
      56Ap     0.725869    57Ap     0.733205    28App    0.743079  
      29App    0.751356    58Ap     0.759738    30App    0.777754  
      59Ap     0.779841    60Ap     0.785400    31App    0.797194  
      61Ap     0.802421    62Ap     0.821357    63Ap     0.829730  
      64Ap     0.833344    65Ap     0.850898    66Ap     0.872321  
      32App    0.875478    67Ap     0.885346    68Ap     0.887437  
      33App    0.911464    69Ap     0.934658    34App    0.946799  
      70Ap     0.972048    35App    0.997648    71Ap     1.003494  
      72Ap     1.013860    73Ap     1.035872    74Ap     1.052870  
      75Ap     1.074300    76Ap     1.107379    77Ap     1.118788  
      36App    1.128951    78Ap     1.163854    79Ap     1.200536  
      80Ap     1.255293    81Ap     1.314000    37App    1.325096  
      82Ap     1.350907    83Ap     1.383675    38App    1.383826  
      39App    1.387135    84Ap     1.387580    40App    1.388104  
      85Ap     1.396870    41App    1.398695    86Ap     1.411152  
      42App    1.413229    87Ap     1.430634    88Ap     1.438065  
      89Ap     1.448098    43App    1.460172    90Ap     1.471169  
      91Ap     1.489526    44App    1.492413    45App    1.495419  
      92Ap     1.510584    93Ap     1.522057    46App    1.531171  
      94Ap     1.554324    95Ap     1.579867    96Ap     1.585417  
      47App    1.595684    97Ap     1.602168    48App    1.616900  
      98Ap     1.634018    99Ap     1.652320    49App    1.654633  
     100Ap     1.658206    50App    1.684051   101Ap     1.694291  
     102Ap     1.698266    51App    1.698924   103Ap     1.710981  
     104Ap     1.713037    52App    1.714604   105Ap     1.737908  
      53App    1.755427   106Ap     1.762778   107Ap     1.779105  
      54App    1.802147   108Ap     1.817508   109Ap     1.821510  
     110Ap     1.841469   111Ap     1.869869   112Ap     1.891058  
      55App    1.894304   113Ap     1.897370   114Ap     1.918440  
      56App    1.944463   115Ap     1.955082   116Ap     2.023409  
      57App    2.024622    58App    2.029821   117Ap     2.033620  
      59App    2.039067   118Ap     2.069806   119Ap     2.077508  
     120Ap     2.120996   121Ap     2.144315    60App    2.159028  
     122Ap     2.173362   123Ap     2.221167    61App    2.231915  
     124Ap     2.257211    62App    2.268545   125Ap     2.376842  
     126Ap     2.415563    63App    2.462494   127Ap     2.478301  
      64App    2.482725   128Ap     2.501077   129Ap     2.555627  
     130Ap     2.588595   131Ap     2.597967    65App    2.684985  
     132Ap     2.695965    66App    2.765056   133Ap     2.795067  
     134Ap     2.873300   135Ap     2.954020   136Ap     2.987894  
     137Ap     3.137887   138Ap     3.193257   139Ap     3.194809  
     140Ap     3.315967   141Ap     3.348824   142Ap     3.553533  
     143Ap     3.597833    67App    3.711834   144Ap     3.742488  
      68App    3.749172   145Ap     3.749233    69App    3.749523  
     146Ap     3.754221    70App    3.754660   147Ap     3.771028  
      71App    3.789305   148Ap     3.797859    72App    3.834131  
      73App    3.912608   149Ap     3.923096    74App    3.931228  
      75App    3.944826    76App    3.979191   150Ap     3.991328  
      77App    4.017526   151Ap     4.021260    78App    4.104717  
      79App    4.109289   152Ap     4.119696   153Ap     4.131682  
     154Ap     4.151490   155Ap     4.217948   156Ap     4.239538  
      80App    4.261742   157Ap     4.286217   158Ap     4.309930  
      81App    4.326327   159Ap     4.328575   160Ap     4.402441  
      82App    4.407743    83App    4.447466   161Ap     4.459893  
      84App    4.476085   162Ap     4.489007   163Ap     4.531950  
      85App    4.564115   164Ap     4.581596   165Ap     4.635536  
     166Ap     4.669962    86App    4.673522    87App    4.677951  
     167Ap     4.682686    88App    4.707602    89App    4.734917  
     168Ap     4.736220   169Ap     4.755337    90App    4.777225  
      91App    4.781503   170Ap     4.789515   171Ap     4.809609  
     172Ap     4.823494   173Ap     4.862941    92App    4.868426  
      93App    4.875768   174Ap     4.881226    94App    4.916434  
      95App    4.920559   175Ap     4.924511    96App    4.942010  
     176Ap     4.942319    97App    4.957249   177Ap     4.962198  
      98App    4.968895   178Ap     4.975360    99App    5.000230  
     179Ap     5.000982   180Ap     5.012754   181Ap     5.044849  
     182Ap     5.064545   100App    5.098516   183Ap     5.105214  
     101App    5.132647   184Ap     5.133606   185Ap     5.168518  
     102App    5.206102   186Ap     5.215930   187Ap     5.260408  
     188Ap     5.268800   103App    5.313843   189Ap     5.323689  
     190Ap     5.360671   191Ap     5.403474   192Ap     5.468969  
     193Ap     5.495012   104App    5.520339   194Ap     5.529499  
     195Ap     5.569805   196Ap     5.602778   197Ap     5.644832  
     198Ap     5.709788   199Ap     5.818349   200Ap     5.870222  
     201Ap     5.894234   202Ap     5.958788   203Ap     5.968122  
     105App    6.006526   204Ap     6.111227   106App    6.121287  
     205Ap     6.233955   206Ap     6.250361   107App    6.265655  
     108App    6.351411   207Ap     6.387999   109App    6.408396  
     110App    6.494073   111App    6.508693   208Ap     6.508815  
     112App    6.553214   209Ap     6.593348   113App    6.639231  
     210Ap     6.655402   114App    6.795559   211Ap     6.801685  
     212Ap     6.828365   115App    6.830538   213Ap     6.969855  
     214Ap     7.011737   116App    7.095239   215Ap     7.152486  
     216Ap     7.173916   117App    7.240755   118App    7.334518  
     217Ap     7.342681   119App    7.376137   120App    7.419305  
     121App    7.455761   122App    7.461508   218Ap     7.495064  
     123App    7.556412   124App    7.604820   219Ap     7.633262  
     220Ap     7.709366   125App    7.785891   221Ap     7.875368  
     126App    7.928094   222Ap     7.964721   223Ap     7.991414  
     224Ap     8.093447   225Ap     8.136389   226Ap     8.219385  
     227Ap     8.372245   228Ap     8.414812   229Ap     8.724931  
     230Ap     8.757602   231Ap     8.875002   232Ap     8.890839  
     233Ap     8.979263   234Ap     9.467767   235Ap     9.511473  
     236Ap     9.551863   237Ap     9.625592   238Ap     9.852701  
     239Ap     9.875281   240Ap    11.513584   241Ap    11.706696  
     242Ap    14.978877   243Ap    15.033541   244Ap    15.389723  
     127App   35.498910   245Ap    35.504446   246Ap    35.554133  
     247Ap    43.762830   248Ap    67.408299   249Ap    67.593914  
     250Ap    94.732949   251Ap    94.812205   252Ap    95.277950  
     253Ap   118.955767  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74363681388485

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6391751225876305
    Two-Electron Energy =                 227.8955383087028110
    Total Energy =                       -296.7436368138847911



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:   247.2035      Y:    93.2266      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -257.0937      Y:   -96.9564      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.8902      Y:    -3.7298      Z:     0.0000     Total:    10.5701

  Dipole Moment: [D]
     X:   -25.1383      Y:    -9.4803      Z:     0.0000     Total:    26.8665


*** tstop() called on g5 at Tue Mar 12 15:52:52 2019
Module time:
	user time   =      57.15 seconds =       0.95 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =         39 seconds =       0.65 minutes
Total time:
	user time   =    3698.64 seconds =      61.64 minutes
	system time =      60.89 seconds =       1.01 minutes
	total time  =       1342 seconds =      22.37 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:52:52 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436368138848479 [Eh]
	 Singles Energy            =      -0.0000000000002400 [Eh]
	 Same-Spin Energy          =      -0.2118147823576060 [Eh]
	 Opposite-Spin Energy      =      -0.3806706804427880 [Eh]
	 Correlation Energy        =      -0.5924854628006340 [Eh]
	 Total Energy              =    -297.3361222766855008 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706049274525353 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4568048165313455 [Eh]
	 SCS Correlation Energy    =      -0.5274097439841209 [Eh]
	 SCS Total Energy          =    -297.2710465578689423 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:52:56 2019
Module time:
	user time   =      12.16 seconds =       0.20 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3710.80 seconds =      61.85 minutes
	system time =      61.32 seconds =       1.02 minutes
	total time  =       1346 seconds =      22.43 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33612227668550)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:52:56 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.232579066487     1.973335179125     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14047  B =      0.00418  C =      0.00406 [cm^-1]
  Rotational constants: A =   4211.26532  B =    125.38784  C =    121.85949 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7783538429E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09126812731901   -2.41091e+02   8.20763e-02 
   @DF-RHF iter   1:  -243.22961226607899   -2.13834e+00   1.04187e-02 
   @DF-RHF iter   2:  -243.36108475584899   -1.31472e-01   4.27390e-03 DIIS
   @DF-RHF iter   3:  -243.38498387698311   -2.38991e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38725202999285   -2.26815e-03   2.55725e-04 DIIS
   @DF-RHF iter   5:  -243.38740220310228   -1.50173e-04   9.28353e-05 DIIS
   @DF-RHF iter   6:  -243.38742717535615   -2.49723e-05   2.12651e-05 DIIS
   @DF-RHF iter   7:  -243.38742842577165   -1.25042e-06   5.96252e-06 DIIS
   @DF-RHF iter   8:  -243.38742851445139   -8.86797e-08   1.60230e-06 DIIS
   @DF-RHF iter   9:  -243.38742852109806   -6.64667e-09   4.42901e-07 DIIS
   @DF-RHF iter  10:  -243.38742852168056   -5.82503e-10   1.55650e-07 DIIS
   @DF-RHF iter  11:  -243.38742852174641   -6.58531e-11   4.43419e-08 DIIS
   @DF-RHF iter  12:  -243.38742852175358   -7.16227e-12   1.71307e-08 DIIS
   @DF-RHF iter  13:  -243.38742852175434   -7.67386e-13   5.94708e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793839     2Ap   -15.792119     3Ap   -15.791984  
       4Ap   -11.601078     5Ap   -11.447495     6Ap    -1.525458  
       7Ap    -1.389835     8Ap    -1.375721     9Ap    -1.136074  
      10Ap    -1.037860    11Ap    -0.979943    12Ap    -0.940642  
      13Ap    -0.865167    14Ap    -0.861585     1App   -0.827969  
      15Ap    -0.801283     2App   -0.746792    16Ap    -0.727888  
       3App   -0.623843     4App   -0.594411  

    Virtual:                                                              

      17Ap    -0.024583     5App    0.006779    18Ap     0.011325  
      19Ap     0.027848    20Ap     0.044743    21Ap     0.073906  
      22Ap     0.091453    23Ap     0.114771     6App    0.116606  
      24Ap     0.117824    25Ap     0.158187     7App    0.159296  
      26Ap     0.187693    27Ap     0.198655    28Ap     0.231490  
      29Ap     0.314885    30Ap     0.327310    31Ap     0.368970  
       8App    0.470428    32Ap     0.496973    33Ap     0.519758  
       9App    0.533824    34Ap     0.545236    35Ap     0.565382  
      36Ap     0.576708    37Ap     0.697006    38Ap     0.701547  
      10App    0.723509    39Ap     0.724801    40Ap     0.742850  
      41Ap     0.776637    42Ap     0.788159    11App    0.817741  
      12App    0.839295    43Ap     0.856048    44Ap     0.878689  
      45Ap     0.911138    13App    0.927045    46Ap     0.929722  
      47Ap     0.945537    14App    0.973860    48Ap     0.975643  
      15App    0.976670    49Ap     0.976922    50Ap     1.005729  
      16App    1.077900    51Ap     1.083658    52Ap     1.097543  
      53Ap     1.110717    54Ap     1.155785    55Ap     1.195076  
      17App    1.219656    18App    1.288416    56Ap     1.298612  
      19App    1.300223    20App    1.378077    21App    1.397829  
      57Ap     1.405196    58Ap     1.433892    59Ap     1.515433  
      22App    1.618360    23App    1.666594    60Ap     1.744065  
      61Ap     1.787965    24App    1.849555    62Ap     1.882496  
      25App    1.891280    63Ap     1.927566    26App    1.939908  
      64Ap     1.951814    65Ap     1.976187    66Ap     2.002784  
      67Ap     2.013398    27App    2.066014    68Ap     2.093492  
      69Ap     2.106377    70Ap     2.164784    71Ap     2.270528  
      72Ap     2.332182    73Ap     2.419086    28App    2.423634  
      74Ap     2.431031    75Ap     2.504385    76Ap     2.562809  
      29App    2.595264    77Ap     2.633713    30App    2.652812  
      31App    2.686301    32App    2.778286    78Ap     2.801882  
      33App    2.927558    34App    2.972893    79Ap     3.067895  
      35App    3.115649    80Ap     3.138404    81Ap     3.165061  
      82Ap     3.182423    83Ap     3.261044    84Ap     3.341021  
      85Ap     3.391379    86Ap     3.419965    87Ap     3.809096  
      88Ap     3.873608    36App    7.726154    89Ap     7.729287  
      90Ap     7.762703    91Ap     9.162057    37App   10.157452  
      92Ap    10.157785    38App   10.158002    93Ap    10.158035  
      94Ap    10.167962    39App   53.940559    95Ap    53.953241  
      96Ap    54.095451    97Ap   128.367419  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38742852175434

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389448671255423
    Two-Electron Energy =                 266.1084844610438722
    Total Energy =                       -243.3874285217543161


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.232579066487     1.973335179125     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14047  B =      0.00418  C =      0.00406 [cm^-1]
  Rotational constants: A =   4211.26532  B =    125.38784  C =    121.85949 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4977346331E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52201268763926   -2.43522e+02   1.33667e-02 
   @DF-RHF iter   1:  -243.66289979709745   -1.40887e-01   4.22641e-04 
   @DF-RHF iter   2:  -243.66383613292098   -9.36336e-04   7.48951e-05 DIIS
   @DF-RHF iter   3:  -243.66389985701244   -6.37241e-05   2.75959e-05 DIIS
   @DF-RHF iter   4:  -243.66390933131208   -9.47430e-06   7.09326e-06 DIIS
   @DF-RHF iter   5:  -243.66391029346454   -9.62152e-07   1.83042e-06 DIIS
   @DF-RHF iter   6:  -243.66391034519643   -5.17319e-08   6.80511e-07 DIIS
   @DF-RHF iter   7:  -243.66391035391081   -8.71438e-09   1.36131e-07 DIIS
   @DF-RHF iter   8:  -243.66391035425502   -3.44215e-10   5.53685e-08 DIIS
   @DF-RHF iter   9:  -243.66391035431286   -5.78382e-11   1.33943e-08 DIIS
   @DF-RHF iter  10:  -243.66391035431840   -5.54223e-12   5.26296e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789432     3Ap   -15.787259  
       4Ap   -11.595724     5Ap   -11.440116     6Ap    -1.535206  
       7Ap    -1.400468     8Ap    -1.387149     9Ap    -1.142973  
      10Ap    -1.041997    11Ap    -0.976964    12Ap    -0.938348  
      13Ap    -0.861701    14Ap    -0.858978     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727185  
       3App   -0.622281     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084983    18Ap    -0.058793    19Ap    -0.054684  
       5App   -0.040133    20Ap    -0.033388    21Ap    -0.026390  
      22Ap    -0.011265     6App   -0.010976    23Ap    -0.008078  
      24Ap     0.004025     7App    0.018089    25Ap     0.029680  
      26Ap     0.041134     8App    0.047627    27Ap     0.051038  
      28Ap     0.061358     9App    0.061848    10App    0.071876  
      29Ap     0.074540    30Ap     0.091414    11App    0.098184  
      31Ap     0.098567    12App    0.118052    32Ap     0.120007  
      33Ap     0.120895    13App    0.123655    34Ap     0.131309  
      35Ap     0.139210    14App    0.139731    36Ap     0.153024  
      37Ap     0.154157    38Ap     0.167240    15App    0.168454  
      39Ap     0.173039    40Ap     0.175371    16App    0.185279  
      17App    0.192230    41Ap     0.196535    42Ap     0.205827  
      43Ap     0.217171    44Ap     0.220429    45Ap     0.227643  
      18App    0.229907    46Ap     0.240431    47Ap     0.255614  
      19App    0.257516    48Ap     0.259578    49Ap     0.274875  
      50Ap     0.286393    20App    0.287382    51Ap     0.300623  
      21App    0.310283    52Ap     0.316251    53Ap     0.325514  
      22App    0.329887    23App    0.339049    54Ap     0.346411  
      55Ap     0.354662    56Ap     0.364578    57Ap     0.371180  
      24App    0.383118    58Ap     0.384725    59Ap     0.398485  
      60Ap     0.411447    25App    0.415716    61Ap     0.417929  
      62Ap     0.419853    63Ap     0.428640    26App    0.440860  
      64Ap     0.450283    65Ap     0.453826    66Ap     0.456362  
      27App    0.476893    67Ap     0.495420    68Ap     0.513041  
      69Ap     0.525518    28App    0.526784    29App    0.538240  
      70Ap     0.562130    30App    0.563219    71Ap     0.570912  
      31App    0.585886    72Ap     0.591101    32App    0.601144  
      33App    0.614149    73Ap     0.614158    74Ap     0.616800  
      34App    0.629310    75Ap     0.634381    76Ap     0.648389  
      35App    0.655418    77Ap     0.659569    78Ap     0.691285  
      79Ap     0.696700    80Ap     0.710038    81Ap     0.722866  
      36App    0.737860    82Ap     0.753928    83Ap     0.761803  
      37App    0.764919    84Ap     0.769088    38App    0.788217  
      85Ap     0.792497    86Ap     0.813273    87Ap     0.835191  
      88Ap     0.865875    89Ap     0.885342    90Ap     0.906881  
      39App    0.927209    91Ap     0.940408    92Ap     0.952518  
      40App    0.962080    93Ap     0.973420    41App    0.981878  
      94Ap     0.985756    95Ap     1.012948    96Ap     1.019271  
      97Ap     1.045998    42App    1.055773    43App    1.065289  
      98Ap     1.073328    44App    1.089091    99Ap     1.107030  
      45App    1.112682   100Ap     1.131566   101Ap     1.158738  
      46App    1.168792   102Ap     1.188318   103Ap     1.204599  
      47App    1.205111    48App    1.241632   104Ap     1.266765  
     105Ap     1.283658    49App    1.287721   106Ap     1.307792  
     107Ap     1.338102    50App    1.369478   108Ap     1.371208  
     109Ap     1.380187   110Ap     1.412876   111Ap     1.439590  
     112Ap     1.463937   113Ap     1.491591    51App    1.505872  
     114Ap     1.519565    52App    1.555643   115Ap     1.569841  
     116Ap     1.598911   117Ap     1.620012   118Ap     1.633560  
      53App    1.639650   119Ap     1.674566    54App    1.680329  
      55App    1.714765   120Ap     1.731587   121Ap     1.841126  
      56App    1.849569    57App    1.857176   122Ap     1.865681  
      58App    1.869023    59App    1.869896   123Ap     1.870005  
     124Ap     1.875620    60App    1.885041    61App    1.895582  
     125Ap     1.909921   126Ap     1.922460   127Ap     1.935233  
     128Ap     1.942700   129Ap     1.969200    62App    1.980909  
     130Ap     1.989368   131Ap     1.994230   132Ap     2.004680  
     133Ap     2.044826   134Ap     2.108914    63App    2.174840  
      64App    2.204083   135Ap     2.205436    65App    2.209467  
     136Ap     2.218506   137Ap     2.262825   138Ap     2.273619  
     139Ap     2.311675   140Ap     2.386476   141Ap     2.410891  
     142Ap     2.457467   143Ap     2.532064    66App    2.551631  
      67App    2.602425   144Ap     2.636019    68App    2.689591  
     145Ap     2.758898   146Ap     2.800848   147Ap     2.833468  
      69App    2.883902   148Ap     2.884444   149Ap     2.917693  
     150Ap     2.933443   151Ap     2.974979    70App    2.991916  
      71App    3.003516   152Ap     3.031449   153Ap     3.045029  
     154Ap     3.056197    72App    3.064788    73App    3.138617  
      74App    3.158053   155Ap     3.158665    75App    3.186164  
     156Ap     3.206393   157Ap     3.239072   158Ap     3.274808  
      76App    3.281303   159Ap     3.284073    77App    3.295483  
      78App    3.299046   160Ap     3.315839    79App    3.325876  
     161Ap     3.337589    80App    3.353838   162Ap     3.367769  
     163Ap     3.419576   164Ap     3.430122   165Ap     3.463679  
      81App    3.486709    82App    3.521960   166Ap     3.550128  
     167Ap     3.569079   168Ap     3.587150    83App    3.590127  
      84App    3.629652   169Ap     3.638706    85App    3.657717  
     170Ap     3.663415   171Ap     3.695946    86App    3.735249  
     172Ap     3.746210   173Ap     3.800689    87App    3.822795  
     174Ap     3.876751    88App    3.901708   175Ap     3.929885  
      89App    3.932601   176Ap     3.943133    90App    4.019159  
     177Ap     4.032514    91App    4.042588   178Ap     4.052523  
     179Ap     4.097437   180Ap     4.118966    92App    4.124443  
     181Ap     4.143330    93App    4.179738    94App    4.206284  
     182Ap     4.207178    95App    4.215954   183Ap     4.232469  
      96App    4.238987   184Ap     4.242402   185Ap     4.277262  
      97App    4.288229   186Ap     4.312380    98App    4.346255  
     187Ap     4.356037    99App    4.387675   188Ap     4.428560  
     189Ap     4.432142   100App    4.454384   190Ap     4.469446  
     191Ap     4.505367   192Ap     4.532241   193Ap     4.564965  
     194Ap     4.578643   195Ap     4.604122   196Ap     4.629388  
     101App    4.670995   197Ap     4.714285   198Ap     4.821450  
     199Ap     4.870863   200Ap     4.917634   201Ap     4.941544  
     202Ap     4.946938   102App    4.971246   103App    4.980963  
     203Ap     4.993524   104App    5.015159   204Ap     5.027764  
     105App    5.042093   106App    5.077059   205Ap     5.110573  
     107App    5.142466   108App    5.202012   206Ap     5.246896  
     109App    5.270959   207Ap     5.272006   208Ap     5.335344  
     209Ap     5.385840   110App    5.393922   111App    5.400031  
     210Ap     5.457241   211Ap     5.498302   112App    5.515868  
     212Ap     5.556032   213Ap     5.566224   113App    5.571108  
     114App    5.610664   214Ap     5.633327   215Ap     5.674727  
     115App    5.744557   216Ap     5.777439   116App    5.795399  
     217Ap     5.819581   117App    5.851106   118App    5.866684  
     218Ap     5.885822   219Ap     5.941009   220Ap     5.986218  
     119App    6.012873   221Ap     6.036103   120App    6.085383  
     222Ap     6.107519   223Ap     6.149015   224Ap     6.174712  
     225Ap     6.320986   226Ap     6.441960   227Ap     6.600503  
     228Ap     6.737838   229Ap     6.817098   230Ap     6.969972  
     231Ap     7.049767   232Ap     7.129966   233Ap     7.166273  
     234Ap     7.318833   121App   10.034531   235Ap    10.041183  
     236Ap    10.088921   122App   10.091492   123App   10.091797  
     237Ap    10.091815   124App   10.094707   238Ap    10.099342  
     239Ap    10.111624   240Ap    10.120067   125App   12.570003  
     241Ap    12.571374   126App   12.576778   242Ap    12.596157  
     243Ap    12.637380   244Ap    16.936636   245Ap    24.413706  
     246Ap    24.736133   247Ap    34.022080   248Ap    34.077236  
     249Ap    34.530665   127App   84.025760   250Ap    84.032279  
     251Ap    84.090600   252Ap    88.119474   253Ap   288.917828  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391035431840

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988110546868256
    Two-Electron Energy =                 266.3918688160410966
    Total Energy =                       -243.6639103543183751



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4305      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 15:53:15 2019
Module time:
	user time   =      59.34 seconds =       0.99 minutes
	system time =       0.73 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    3770.16 seconds =      62.84 minutes
	system time =      62.05 seconds =       1.03 minutes
	total time  =       1365 seconds =      22.75 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:53:15 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639103543184035 [Eh]
	 Singles Energy            =      -0.0000000000001107 [Eh]
	 Same-Spin Energy          =      -0.2392851428608179 [Eh]
	 Opposite-Spin Energy      =      -0.8067505077031858 [Eh]
	 Correlation Energy        =      -1.0460356505641142 [Eh]
	 Total Energy              =    -244.7099460048825108 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797617142869393 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681006092438229 [Eh]
	 SCS Correlation Energy    =      -1.0478623235308728 [Eh]
	 SCS Total Energy          =    -244.7117726778492681 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:53:19 2019
Module time:
	user time   =      13.34 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3783.51 seconds =      63.06 minutes
	system time =      62.51 seconds =       1.04 minutes
	total time  =       1369 seconds =      22.82 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70994600488251)

   ==> 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 g5
*** at Tue Mar 12 15:53:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.232579066487     1.973335179125     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14047  B =      0.00418  C =      0.00406 [cm^-1]
  Rotational constants: A =   4211.26532  B =    125.38784  C =    121.85949 [MHz]
  Nuclear repulsion =  289.563244498586243

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7783538429E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41633384417588   -2.88416e+02   2.48176e-01 
   @DF-RHF iter   1:  -424.35506691814879   -1.35939e+02   2.49317e-01 
   @DF-RHF iter   2:  -415.79221638114240    8.56285e+00   2.05636e-01 DIIS
   @DF-RHF iter   3:  -496.87165273291475   -8.10794e+01   1.38930e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -463.34946518890877    3.35222e+01   1.00517e-01 DIIS
   @DF-RHF iter   5:  -514.10691290022419   -5.07574e+01   9.07982e-02 DIIS
   @DF-RHF iter   6:  -521.09221088891161   -6.98530e+00   6.31185e-02 DIIS
   @DF-RHF iter   7:  -539.62677158261522   -1.85346e+01   1.91078e-02 DIIS
   @DF-RHF iter   8:  -540.18343630504148   -5.56665e-01   5.11282e-03 DIIS
   @DF-RHF iter   9:  -540.21752976970151   -3.40935e-02   1.33312e-03 DIIS
   @DF-RHF iter  10:  -540.22102802095822   -3.49825e-03   5.88130e-04 DIIS
   @DF-RHF iter  11:  -540.22195062953540   -9.22609e-04   1.80580e-04 DIIS
   @DF-RHF iter  12:  -540.22206661024882   -1.15981e-04   7.84872e-05 DIIS
   @DF-RHF iter  13:  -540.22208838941356   -2.17792e-05   4.81661e-05 DIIS
   @DF-RHF iter  14:  -540.22209219028036   -3.80087e-06   2.64789e-05 DIIS
   @DF-RHF iter  15:  -540.22209345927649   -1.26900e-06   7.12728e-06 DIIS
   @DF-RHF iter  16:  -540.22209360786201   -1.48586e-07   1.53767e-06 DIIS
   @DF-RHF iter  17:  -540.22209361866226   -1.08002e-08   6.05784e-07 DIIS
   @DF-RHF iter  18:  -540.22209361957789   -9.15634e-10   2.07158e-07 DIIS
   @DF-RHF iter  19:  -540.22209361977696   -1.99066e-10   4.06229e-08 DIIS
   @DF-RHF iter  20:  -540.22209361978287   -5.91172e-12   1.26974e-08 DIIS
   @DF-RHF iter  21:  -540.22209361978275    1.13687e-13   3.09382e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.700175     2Ap   -15.686984     3Ap   -15.676051  
       4Ap   -11.496868     5Ap   -11.358602     6Ap    -7.548919  
       7Ap    -5.398209     8Ap    -5.396875     1App   -5.396713  
       9Ap    -2.091779    10Ap    -2.091366     2App   -2.091196  
       3App   -2.089817    11Ap    -2.089812    12Ap    -1.422023  
      13Ap    -1.287942    14Ap    -1.269559    15Ap    -1.039995  
      16Ap    -0.937146    17Ap    -0.875841    18Ap    -0.835652  
      19Ap    -0.766895    20Ap    -0.750484     4App   -0.729168  
      21Ap    -0.702162    22Ap    -0.694339     5App   -0.652204  
      23Ap    -0.637267     6App   -0.523012     7App   -0.489385  
      24Ap    -0.218042    25Ap    -0.214017     8App   -0.213436  

    Virtual:                                                              

      26Ap     0.082752     9App    0.108503    27Ap     0.115762  
      28Ap     0.143671    29Ap     0.161640    30Ap     0.178734  
      10App    0.198219    31Ap     0.206860    32Ap     0.234581  
      33Ap     0.285616    34Ap     0.322631    35Ap     0.419484  
      36Ap     0.424862    37Ap     0.468252    11App    0.561541  
      38Ap     0.570492    39Ap     0.595829    40Ap     0.615305  
      12App    0.633356    41Ap     0.645857    42Ap     0.662904  
      43Ap     0.694663    44Ap     0.714633    13App    0.715722  
      45Ap     0.741906    46Ap     0.772323    47Ap     0.776741  
      14App    0.779238    48Ap     0.781446    15App    0.781471  
      49Ap     0.784309    50Ap     0.797007    16App    0.809398  
      51Ap     0.833592    52Ap     0.835487    53Ap     0.868814  
      17App    0.915433    54Ap     0.942139    18App    0.948060  
      55Ap     0.970727    56Ap     1.018395    19App    1.029642  
      57Ap     1.041547    58Ap     1.086317    59Ap     1.204087  
      60Ap     1.223547    61Ap     1.298898    20App    1.314442  
      21App    1.384791    62Ap     1.402809    22App    1.413897  
      23App    1.483303    24App    1.503369    63Ap     1.509936  
      64Ap     1.534291    65Ap     1.609915    25App    1.704226  
      26App    1.765131    66Ap     1.842419    67Ap     1.899605  
      27App    1.944583    68Ap     1.976462    28App    1.987897  
      69Ap     2.023762    29App    2.047897    70Ap     2.052628  
      71Ap     2.074869    72Ap     2.107460    73Ap     2.115442  
      30App    2.161062    74Ap     2.198743    75Ap     2.209097  
      76Ap     2.264395    77Ap     2.373970    78Ap     2.430360  
      31App    2.516811    79Ap     2.522415    80Ap     2.536982  
      81Ap     2.602417    82Ap     2.663994    32App    2.700869  
      83Ap     2.736414    33App    2.756248    34App    2.789089  
      35App    2.878359    84Ap     2.893430    36App    3.027441  
      37App    3.077793    85Ap     3.162050    38App    3.207671  
      86Ap     3.233324    87Ap     3.266510    88Ap     3.293320  
      89Ap     3.363037    90Ap     3.448460    91Ap     3.499503  
      92Ap     3.520896    93Ap     3.916833    94Ap     3.976789  
      39App   19.314866    95Ap    19.322126    96Ap    19.402635  
      97Ap    56.552105  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22209361978275

   => Energetics <=

    Nuclear Repulsion Energy =            289.5632444985862435
    One-Electron Energy =               -1422.8268100351615431
    Two-Electron Energy =                 593.0414719167924886
    Total Energy =                       -540.2220936197827541


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.232579066487     1.973335179125     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14047  B =      0.00418  C =      0.00406 [cm^-1]
  Rotational constants: A =   4211.26532  B =    125.38784  C =    121.85949 [MHz]
  Nuclear repulsion =  289.563244498586187

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4977346331E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.36116052197951   -5.40361e+02   1.34236e-02 
   @DF-RHF iter   1:  -540.51340744254935   -1.52247e-01   4.51299e-04 
   @DF-RHF iter   2:  -540.51517833323271   -1.77089e-03   9.02607e-05 DIIS
   @DF-RHF iter   3:  -540.51533428579683   -1.55953e-04   3.62580e-05 DIIS
   @DF-RHF iter   4:  -540.51535510819360   -2.08224e-05   1.00963e-05 DIIS
   @DF-RHF iter   5:  -540.51535849800939   -3.38982e-06   2.97053e-06 DIIS
   @DF-RHF iter   6:  -540.51535873823639   -2.40227e-07   1.13213e-06 DIIS
   @DF-RHF iter   7:  -540.51535879443611   -5.61997e-08   2.60299e-07 DIIS
   @DF-RHF iter   8:  -540.51535879748337   -3.04726e-09   1.09115e-07 DIIS
   @DF-RHF iter   9:  -540.51535879783137   -3.47995e-10   2.37950e-08 DIIS
   @DF-RHF iter  10:  -540.51535879785183   -2.04636e-11   1.06318e-08 DIIS
   @DF-RHF iter  11:  -540.51535879785399   -2.16005e-12   2.32855e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.694646     2Ap   -15.683898     3Ap   -15.671477  
       4Ap   -11.490971     5Ap   -11.349962     6Ap    -7.573556  
       7Ap    -5.422232     8Ap    -5.421518     1App   -5.421419  
       9Ap    -2.116201    10Ap    -2.115959     2App   -2.115845  
       3App   -2.115039    11Ap    -2.115035    12Ap    -1.431218  
      13Ap    -1.298060    14Ap    -1.280434    15Ap    -1.046121  
      16Ap    -0.940443    17Ap    -0.872702    18Ap    -0.832537  
      19Ap    -0.762942    20Ap    -0.747775     4App   -0.726800  
      21Ap    -0.715942    22Ap    -0.697476     5App   -0.649637  
      23Ap    -0.635220     6App   -0.520649     7App   -0.487377  
      24Ap    -0.237366    25Ap    -0.233236     8App   -0.232700  

    Virtual:                                                              

      26Ap     0.006822    27Ap     0.033585    28Ap     0.053508  
      29Ap     0.076172    30Ap     0.079111     9App    0.081921  
      10App    0.093384    31Ap     0.102314    11App    0.104912  
      32Ap     0.114400    33Ap     0.118881    34Ap     0.136912  
      12App    0.144754    35Ap     0.148969    36Ap     0.151591  
      13App    0.156074    37Ap     0.188941    14App    0.189865  
      38Ap     0.193580    39Ap     0.201561    15App    0.202356  
      40Ap     0.209211    41Ap     0.225407    16App    0.229895  
      42Ap     0.244645    17App    0.248448    43Ap     0.248517  
      44Ap     0.257694    45Ap     0.264170    46Ap     0.267946  
      18App    0.270285    47Ap     0.284286    19App    0.290513  
      48Ap     0.294387    20App    0.296789    49Ap     0.305832  
      50Ap     0.315288    51Ap     0.321398    21App    0.323344  
      52Ap     0.329193    53Ap     0.342495    22App    0.343863  
      54Ap     0.346377    55Ap     0.363223    56Ap     0.373706  
      23App    0.384867    57Ap     0.392949    24App    0.405590  
      58Ap     0.407841    59Ap     0.413442    25App    0.415677  
      60Ap     0.424235    26App    0.432047    61Ap     0.444185  
      62Ap     0.452205    27App    0.463107    63Ap     0.464665  
      64Ap     0.470917    28App    0.477244    65Ap     0.483432  
      66Ap     0.502262    67Ap     0.506959    68Ap     0.510720  
      69Ap     0.517362    29App    0.517570    70Ap     0.519055  
      71Ap     0.534623    30App    0.534832    72Ap     0.550991  
      73Ap     0.554842    31App    0.579872    74Ap     0.580213  
      75Ap     0.608222    76Ap     0.610136    32App    0.614422  
      33App    0.620247    77Ap     0.621682    34App    0.629065  
      78Ap     0.633718    35App    0.641579    79Ap     0.650516  
      80Ap     0.665689    36App    0.674172    81Ap     0.676495  
      82Ap     0.710338    37App    0.712462    83Ap     0.721600  
      84Ap     0.745247    38App    0.751094    85Ap     0.785009  
      86Ap     0.802802    87Ap     0.813704    39App    0.827266  
      88Ap     0.846756    89Ap     0.853211    90Ap     0.863803  
      40App    0.866362    41App    0.888036    91Ap     0.890045  
      92Ap     0.900396    93Ap     0.927419    94Ap     0.939826  
      95Ap     0.964364    96Ap     0.993445    97Ap     1.014609  
      42App    1.022106    98Ap     1.045341    99Ap     1.050622  
      43App    1.057919   100Ap     1.079532    44App    1.088633  
     101Ap     1.102701   102Ap     1.113581   103Ap     1.136196  
     104Ap     1.145294    45App    1.152625    46App    1.162503  
     105Ap     1.175279    47App    1.187019    48App    1.215188  
     106Ap     1.228862   107Ap     1.241724    49App    1.268712  
     108Ap     1.269086    50App    1.279797    51App    1.280680  
     109Ap     1.280728   110Ap     1.286736    52App    1.294627  
     111Ap     1.297437    53App    1.304293   112Ap     1.319044  
     113Ap     1.326959    54App    1.340825   114Ap     1.380851  
      55App    1.385087   115Ap     1.391688   116Ap     1.416807  
     117Ap     1.450325    56App    1.469689   118Ap     1.471741  
     119Ap     1.475087   120Ap     1.516818   121Ap     1.545611  
     122Ap     1.574757    57App    1.595476   123Ap     1.596725  
      58App    1.607417   124Ap     1.609591   125Ap     1.628919  
      59App    1.659729   126Ap     1.672565   127Ap     1.683334  
     128Ap     1.709991   129Ap     1.725379   130Ap     1.731275  
      60App    1.731781   131Ap     1.775851    61App    1.786663  
      62App    1.811986   132Ap     1.823132    63App    1.923230  
     133Ap     1.925139    64App    1.930539   134Ap     1.940552  
      65App    1.953576   135Ap     1.974772    66App    1.992080  
     136Ap     2.002463   137Ap     2.028160   138Ap     2.045061  
      67App    2.084182   139Ap     2.085295   140Ap     2.096426  
     141Ap     2.111065   142Ap     2.147922   143Ap     2.213571  
      68App    2.271170   144Ap     2.355715   145Ap     2.405165  
     146Ap     2.487368   147Ap     2.513044   148Ap     2.559706  
     149Ap     2.635739    69App    2.655687    70App    2.706313  
     150Ap     2.735207    71App    2.790424   151Ap     2.859313  
     152Ap     2.899421   153Ap     2.931902    72App    2.975030  
     154Ap     2.992225   155Ap     3.025120   156Ap     3.027795  
     157Ap     3.078029    73App    3.081797    74App    3.102947  
     158Ap     3.130715   159Ap     3.146371   160Ap     3.160992  
      75App    3.169349    76App    3.230575    77App    3.250664  
     161Ap     3.260122    78App    3.290195   162Ap     3.303286  
     163Ap     3.341889   164Ap     3.376113    79App    3.384654  
     165Ap     3.387105    80App    3.394771    81App    3.402029  
     166Ap     3.415672    82App    3.428929   167Ap     3.437025  
      83App    3.459901   168Ap     3.468612   169Ap     3.520072  
     170Ap     3.530779   171Ap     3.567757    84App    3.575301  
      85App    3.621628    86App    3.640807    87App    3.641515  
     172Ap     3.641555   173Ap     3.642511    88App    3.646102  
     174Ap     3.656309   175Ap     3.658499   176Ap     3.669335  
     177Ap     3.683928    89App    3.697740   178Ap     3.698652  
      90App    3.725006   179Ap     3.745105    91App    3.751695  
     180Ap     3.766048   181Ap     3.796679    92App    3.840076  
     182Ap     3.850734   183Ap     3.896744    93App    3.923776  
     184Ap     3.970717    94App    4.000855   185Ap     4.025878  
     186Ap     4.042991    95App    4.049239    96App    4.116340  
     187Ap     4.137673    97App    4.146921   188Ap     4.152685  
     189Ap     4.202817    98App    4.230142   190Ap     4.233447  
      99App    4.275726   100App    4.303657   191Ap     4.307526  
     101App    4.325244   192Ap     4.326743   193Ap     4.344155  
     102App    4.345693   194Ap     4.381591   103App    4.391878  
     195Ap     4.426133   104App    4.447894   196Ap     4.454931  
     105App    4.485781   197Ap     4.528414   198Ap     4.531167  
     106App    4.546502   199Ap     4.572489   200Ap     4.604588  
     201Ap     4.636562   202Ap     4.666707   203Ap     4.683056  
     204Ap     4.705320   205Ap     4.729063   107App    4.763441  
     206Ap     4.821802   207Ap     4.880160   208Ap     4.919879  
     209Ap     4.977379   210Ap     5.012159   211Ap     5.036332  
     212Ap     5.064076   108App    5.075405   109App    5.084567  
     213Ap     5.098868   110App    5.113631   214Ap     5.128893  
     111App    5.144028   112App    5.189209   215Ap     5.219041  
     113App    5.242349   114App    5.298791   216Ap     5.347662  
     217Ap     5.366097   115App    5.366682   218Ap     5.443114  
     219Ap     5.480918   116App    5.497461   117App    5.499859  
     220Ap     5.556872   221Ap     5.598510   118App    5.618994  
     222Ap     5.657372   119App    5.661019   223Ap     5.666646  
     120App    5.710563   224Ap     5.727632   225Ap     5.776958  
     121App    5.848821   226Ap     5.876101   122App    5.900020  
     227Ap     5.923088   123App    5.943317   124App    5.968941  
     228Ap     5.980063   229Ap     6.051134   230Ap     6.093784  
     125App    6.123176   231Ap     6.141257   126App    6.189033  
     232Ap     6.206869   233Ap     6.251225   234Ap     6.278361  
     235Ap     6.428001   236Ap     6.547852   237Ap     6.707225  
     238Ap     6.839487   239Ap     6.925764   240Ap     7.081069  
     241Ap     7.155639   242Ap     7.232442   243Ap     7.274022  
     244Ap     7.424806   245Ap    24.517986   246Ap    24.826806  
     247Ap    34.122440   248Ap    34.187186   249Ap    34.636164  
     127App   35.390319   250Ap    35.395802   251Ap    35.445074  
     252Ap    43.654087   253Ap   118.846922  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51535879785399

   => Energetics <=

    Nuclear Repulsion Energy =            289.5632444985861866
    One-Electron Energy =               -1422.8444203148560518
    Two-Electron Energy =                 592.7658170184157598
    Total Energy =                       -540.5153587978539917



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:   247.2035      Y:    93.2266      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -255.9438      Y:   -96.0035      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.7403      Y:    -2.7769      Z:     0.0000     Total:     9.1708

  Dipole Moment: [D]
     X:   -22.2155      Y:    -7.0582      Z:     0.0000     Total:    23.3098


*** tstop() called on g5 at Tue Mar 12 15:53:41 2019
Module time:
	user time   =      65.16 seconds =       1.09 minutes
	system time =       0.82 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    3848.71 seconds =      64.15 minutes
	system time =      63.34 seconds =       1.06 minutes
	total time  =       1391 seconds =      23.18 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:53:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5153587978539917 [Eh]
	 Singles Energy            =      -0.0000000000000273 [Eh]
	 Same-Spin Energy          =      -0.4523831263009710 [Eh]
	 Opposite-Spin Energy      =      -1.1888985518140409 [Eh]
	 Correlation Energy        =      -1.6412816781150392 [Eh]
	 Total Energy              =    -542.1566404759690840 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1507943754336570 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4266782621768490 [Eh]
	 SCS Correlation Energy    =      -1.5774726376105332 [Eh]
	 SCS Total Energy          =    -542.0928314354645181 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:53:46 2019
Module time:
	user time   =      16.79 seconds =       0.28 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3865.50 seconds =      64.42 minutes
	system time =      63.93 seconds =       1.07 minutes
	total time  =       1396 seconds =      23.27 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15664047596908)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046068281568        0.000000000000        0.000000000000
        2     -542.156640475969      -69.385102422484      -69.385102422484

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.6   -69.385102
Molecule: Setting geometry variable R to 3.700000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:53:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.332407846112     1.979184517434     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14018  B =      0.00405  C =      0.00394 [cm^-1]
  Rotational constants: A =   4202.45592  B =    121.27970  C =    117.96879 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7786244384E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96444655722566   -3.09644e+01   2.44204e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -161.25819104251167   -1.30294e+02   2.72668e-01 
   @DF-RHF iter   2:  -290.15031293574526   -1.28892e+02   1.59025e-01 DIIS
   @DF-RHF iter   3:  -295.17042511935301   -5.02011e+00   3.29234e-02 DIIS
   @DF-RHF iter   4:  -296.67592414568031   -1.50550e+00   8.10846e-03 DIIS
   @DF-RHF iter   5:  -296.72314762249709   -4.72235e-02   1.54859e-03 DIIS
   @DF-RHF iter   6:  -296.72601064025702   -2.86302e-03   1.47431e-04 DIIS
   @DF-RHF iter   7:  -296.72607234502510   -6.17048e-05   2.54584e-05 DIIS
   @DF-RHF iter   8:  -296.72607586029756   -3.51527e-06   5.87011e-06 DIIS
   @DF-RHF iter   9:  -296.72607598918609   -1.28889e-07   9.26455e-07 DIIS
   @DF-RHF iter  10:  -296.72607599225375   -3.06767e-09   2.34993e-07 DIIS
   @DF-RHF iter  11:  -296.72607599237011   -1.16358e-10   1.56826e-08 DIIS
   @DF-RHF iter  12:  -296.72607599237131   -1.19371e-12   2.29418e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435952     2Ap    -5.284473     3Ap    -5.284266  
       1App   -5.284236     4Ap    -1.977996     5Ap    -1.977937  
       2App   -1.977907     3App   -1.977687     6Ap    -1.977686  
       7Ap    -0.582866     4App   -0.104430     8Ap    -0.104380  
       9Ap    -0.103746  

    Virtual:                                                              

      10Ap     0.166324    11Ap     0.216889    12Ap     0.255395  
      13Ap     0.303695     5App    0.309808    14Ap     0.319945  
      15Ap     0.383097    16Ap     0.405311    17Ap     0.427705  
       6App    0.477419    18Ap     0.481697    19Ap     0.558467  
      20Ap     0.575455     7App    0.600226    21Ap     0.617741  
      22Ap     0.673600    23Ap     0.679378     8App    0.698477  
      24Ap     0.732205    25Ap     0.779032     9App    0.780642  
      10App    0.823215    26Ap     0.823712    27Ap     0.851644  
      28Ap     0.857410    29Ap     0.871324    11App    0.890748  
      30Ap     0.890758    12App    0.890989    31Ap     0.892284  
      32Ap     0.910827    13App    0.938994    33Ap     0.991135  
      34Ap     1.051939    35Ap     1.074844    36Ap     1.167706  
      37Ap     1.196646    38Ap     1.312752    39Ap     1.360327  
      14App    1.598746    40Ap     1.663517    41Ap     1.735513  
      42Ap     1.781463    43Ap     1.824926    44Ap     1.839049  
      45Ap     1.859658    46Ap     1.937756    15App    2.020798  
      47Ap     2.025216    16App    2.110118    48Ap     2.145000  
      17App    2.154626    49Ap     2.175712    18App    2.225971  
      50Ap     2.252879    19App    2.259510    51Ap     2.301314  
      20App    2.309104    52Ap     2.357422    21App    2.361593  
      53Ap     2.403532    54Ap     2.437671    55Ap     2.450121  
      22App    2.474073    56Ap     2.511051    23App    2.535528  
      57Ap     2.662653    58Ap     2.712121    59Ap     2.737990  
      24App    2.768175    60Ap     2.787264    25App    2.924701  
      61Ap     2.927617    26App    2.938876    62Ap     3.015473  
      63Ap     3.043300    64Ap     3.129628    27App    3.197964  
      65Ap     3.210403    66Ap     3.236022    67Ap     3.295188  
      68Ap     3.332408    69Ap     3.431185    70Ap     3.507659  
      28App    3.525512    71Ap     3.579352    72Ap     3.660485  
      73Ap     3.960243    29App    3.991417    30App    4.019615  
      31App    4.079111    32App    4.121489    33App    4.147723  
      34App    4.194387    35App    4.299936    74Ap     4.326104  
      75Ap     4.362516    36App    4.427592    76Ap     4.431218  
      37App    4.454995    77Ap     4.514634    78Ap     4.679168  
      79Ap     4.837187    80Ap     4.946851    81Ap     5.059273  
      82Ap     5.107987    38App    5.247173    83Ap     5.278134  
      84Ap     5.482477    85Ap     5.906054    86Ap     6.249794  
      87Ap     6.285698    88Ap     6.374568    89Ap     6.413012  
      39App   19.427067    90Ap    19.432959    91Ap    19.501604  
      92Ap    19.517923    93Ap    19.744456    94Ap    26.751668  
      95Ap    26.887945    96Ap    26.990690    97Ap    56.660242  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72607599237131

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3050245900068376
    Two-Electron Energy =                 228.5789485976355593
    Total Energy =                       -296.7260759923713067


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.332407846112     1.979184517434     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14018  B =      0.00405  C =      0.00394 [cm^-1]
  Rotational constants: A =   4202.45592  B =    121.27970  C =    117.96879 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5045161996E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73059197931599   -2.96731e+02   1.22905e-03 
   @DF-RHF iter   1:  -296.74245539970360   -1.18634e-02   1.61785e-04 
   @DF-RHF iter   2:  -296.74350434724272   -1.04895e-03   4.95570e-05 DIIS
   @DF-RHF iter   3:  -296.74364407087808   -1.39724e-04   1.00389e-05 DIIS
   @DF-RHF iter   4:  -296.74364723649808   -3.16562e-06   3.75836e-06 DIIS
   @DF-RHF iter   5:  -296.74364761552721   -3.79029e-07   7.47420e-07 DIIS
   @DF-RHF iter   6:  -296.74364764423876   -2.87116e-08   4.08496e-07 DIIS
   @DF-RHF iter   7:  -296.74364764897251   -4.73375e-09   5.86408e-08 DIIS
   @DF-RHF iter   8:  -296.74364764920864   -2.36128e-10   9.27108e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464786     1App   -5.312970     2Ap    -5.312970  
       3Ap    -5.312970     4Ap    -2.006870     2App   -2.006868  
       5Ap    -2.006868     3App   -2.006866     6Ap    -2.006866  
       7Ap    -0.607819     4App   -0.126208     8Ap    -0.126198  
       9Ap    -0.126166  

    Virtual:                                                              

      10Ap     0.114052    11Ap     0.143746    12Ap     0.173754  
       5App    0.182935    13Ap     0.185103    14Ap     0.191256  
      15Ap     0.201888     6App    0.202053    16Ap     0.221010  
      17Ap     0.231227    18Ap     0.251739     7App    0.259274  
      19Ap     0.272004     8App    0.281993    20Ap     0.285730  
      21Ap     0.302702    22Ap     0.306571    23Ap     0.315247  
       9App    0.325511    10App    0.329176    24Ap     0.340908  
      11App    0.346903    25Ap     0.350482    12App    0.358036  
      26Ap     0.361821    27Ap     0.368780    28Ap     0.373981  
      29Ap     0.381731    30Ap     0.396553    13App    0.412064  
      31Ap     0.415619    14App    0.416384    32Ap     0.420025  
      15App    0.423879    33Ap     0.439227    34Ap     0.454858  
      35Ap     0.462188    16App    0.464917    36Ap     0.473471  
      17App    0.480307    37Ap     0.484208    38Ap     0.490016  
      39Ap     0.509601    18App    0.519842    40Ap     0.531900  
      19App    0.534359    41Ap     0.542642    20App    0.555150  
      42Ap     0.556508    43Ap     0.564247    21App    0.580523  
      44Ap     0.583237    22App    0.583494    45Ap     0.587643  
      46Ap     0.597259    47Ap     0.617831    48Ap     0.633545  
      49Ap     0.647286    23App    0.648952    50Ap     0.652461  
      51Ap     0.663515    24App    0.669657    52Ap     0.683013  
      53Ap     0.685194    25App    0.714176    54Ap     0.716502  
      26App    0.718849    55Ap     0.722002    56Ap     0.723116  
      27App    0.725281    57Ap     0.731374    28App    0.741498  
      29App    0.748603    58Ap     0.755823    30App    0.774365  
      59Ap     0.776624    60Ap     0.782952    31App    0.795429  
      61Ap     0.800584    62Ap     0.819012    63Ap     0.826472  
      64Ap     0.830898    65Ap     0.850060    66Ap     0.869730  
      32App    0.873553    67Ap     0.882450    68Ap     0.885581  
      33App    0.909679    69Ap     0.932094    34App    0.942569  
      70Ap     0.969936    35App    0.995928    71Ap     0.998315  
      72Ap     1.012246    73Ap     1.034080    74Ap     1.046869  
      75Ap     1.068146    76Ap     1.104662    77Ap     1.117171  
      36App    1.127894    78Ap     1.156776    79Ap     1.198531  
      80Ap     1.252421    81Ap     1.311409    37App    1.323712  
      82Ap     1.349875    38App    1.382652    83Ap     1.382842  
      39App    1.387101    84Ap     1.387379    40App    1.387754  
      85Ap     1.394702    41App    1.396248    86Ap     1.407726  
      42App    1.412024    87Ap     1.426512    88Ap     1.435579  
      89Ap     1.443552    43App    1.458866    90Ap     1.468975  
      91Ap     1.487416    44App    1.491230    45App    1.493600  
      92Ap     1.505863    93Ap     1.519064    46App    1.529572  
      94Ap     1.550772    95Ap     1.578157    96Ap     1.583667  
      47App    1.593530    97Ap     1.600302    48App    1.615366  
      98Ap     1.632477    99Ap     1.649842    49App    1.653096  
     100Ap     1.656205    50App    1.681965   101Ap     1.692589  
     102Ap     1.695356    51App    1.698618   103Ap     1.709890  
     104Ap     1.710635    52App    1.712673   105Ap     1.736550  
      53App    1.753827   106Ap     1.759998   107Ap     1.774516  
      54App    1.800373   108Ap     1.815520   109Ap     1.816073  
     110Ap     1.837234   111Ap     1.867674   112Ap     1.888915  
      55App    1.892588   113Ap     1.894856   114Ap     1.915992  
      56App    1.942025   115Ap     1.949957   116Ap     2.022668  
      57App    2.023185    58App    2.029740   117Ap     2.032497  
      59App    2.038512   118Ap     2.065554   119Ap     2.075776  
     120Ap     2.118628   121Ap     2.142169    60App    2.157487  
     122Ap     2.172360   123Ap     2.219628    61App    2.229879  
     124Ap     2.255423    62App    2.265862   125Ap     2.374691  
     126Ap     2.412425    63App    2.460865   127Ap     2.474839  
      64App    2.480440   128Ap     2.499208   129Ap     2.554011  
     130Ap     2.586672   131Ap     2.596449    65App    2.683206  
     132Ap     2.694250    66App    2.763404   133Ap     2.793200  
     134Ap     2.871260   135Ap     2.951996   136Ap     2.984739  
     137Ap     3.135744   138Ap     3.190668   139Ap     3.193059  
     140Ap     3.313996   141Ap     3.346220   142Ap     3.551204  
     143Ap     3.595660    67App    3.710868   144Ap     3.740632  
      68App    3.749141   145Ap     3.749184    69App    3.749394  
     146Ap     3.752912    70App    3.753397   147Ap     3.767198  
      71App    3.788177   148Ap     3.794919    72App    3.832888  
      73App    3.910957   149Ap     3.921975    74App    3.929532  
      75App    3.943559    76App    3.976626   150Ap     3.989723  
      77App    4.015574   151Ap     4.020122    78App    4.103448  
      79App    4.108352   152Ap     4.116982   153Ap     4.130373  
     154Ap     4.149770   155Ap     4.216034   156Ap     4.237385  
      80App    4.260518   157Ap     4.284475   158Ap     4.308538  
      81App    4.324768   159Ap     4.327326   160Ap     4.400354  
      82App    4.406157    83App    4.445996   161Ap     4.458027  
      84App    4.474466   162Ap     4.487755   163Ap     4.530405  
      85App    4.562633   164Ap     4.579070   165Ap     4.633571  
     166Ap     4.667507    86App    4.672190    87App    4.676242  
     167Ap     4.681090    88App    4.705862    89App    4.733618  
     168Ap     4.733763   169Ap     4.753040    90App    4.775149  
      91App    4.779832   170Ap     4.788171   171Ap     4.807796  
     172Ap     4.822322   173Ap     4.861527    92App    4.866958  
      93App    4.874435   174Ap     4.879165    94App    4.914519  
      95App    4.918793   175Ap     4.922805   176Ap     4.940093  
      96App    4.940135    97App    4.955740   177Ap     4.959232  
      98App    4.966805   178Ap     4.970855   179Ap     4.994790  
      99App    4.998280   180Ap     5.010762   181Ap     5.043236  
     182Ap     5.062839   100App    5.097277   183Ap     5.102585  
     184Ap     5.130030   101App    5.130668   185Ap     5.167221  
     102App    5.204431   186Ap     5.211689   187Ap     5.259192  
     188Ap     5.267118   103App    5.312314   189Ap     5.321852  
     190Ap     5.358789   191Ap     5.401148   192Ap     5.467398  
     193Ap     5.493138   104App    5.519183   194Ap     5.527361  
     195Ap     5.568247   196Ap     5.599908   197Ap     5.642825  
     198Ap     5.708231   199Ap     5.816587   200Ap     5.868417  
     201Ap     5.892476   202Ap     5.956917   203Ap     5.965609  
     105App    6.005382   204Ap     6.108506   106App    6.120006  
     205Ap     6.232585   206Ap     6.248322   107App    6.264171  
     108App    6.349763   207Ap     6.386357   109App    6.406645  
     110App    6.491754   208Ap     6.507047   111App    6.507306  
     112App    6.551180   209Ap     6.591051   113App    6.637158  
     210Ap     6.653923   114App    6.793440   211Ap     6.799456  
     212Ap     6.826879   115App    6.828710   213Ap     6.968122  
     214Ap     7.009881   116App    7.093779   215Ap     7.150859  
     216Ap     7.172195   117App    7.238840   118App    7.332567  
     217Ap     7.340664   119App    7.374463   120App    7.417659  
     121App    7.453710   122App    7.459417   218Ap     7.493359  
     123App    7.554474   124App    7.602818   219Ap     7.631179  
     220Ap     7.707616   125App    7.784266   221Ap     7.873467  
     126App    7.927113   222Ap     7.962732   223Ap     7.990004  
     224Ap     8.091486   225Ap     8.134649   226Ap     8.216719  
     227Ap     8.370387   228Ap     8.412690   229Ap     8.722727  
     230Ap     8.755927   231Ap     8.872567   232Ap     8.889126  
     233Ap     8.976821   234Ap     9.466274   235Ap     9.508997  
     236Ap     9.549648   237Ap     9.623479   238Ap     9.849817  
     239Ap     9.872961   240Ap    11.512477   241Ap    11.704924  
     242Ap    14.977100   243Ap    15.030945   244Ap    15.386988  
     127App   35.498596   245Ap    35.503851   246Ap    35.551053  
     247Ap    43.754522   248Ap    67.406090   249Ap    67.592651  
     250Ap    94.730675   251Ap    94.809332   252Ap    95.274133  
     253Ap   118.953596  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74364764920864

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6384463642510809
    Two-Electron Energy =                 227.8947987150424410
    Total Energy =                       -296.7436476492086399



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:   251.9198      Y:    93.5029      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -261.9986      Y:   -97.2438      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.0789      Y:    -3.7409      Z:     0.0000     Total:    10.7507

  Dipole Moment: [D]
     X:   -25.6180      Y:    -9.5084      Z:     0.0000     Total:    27.3256


*** tstop() called on g5 at Tue Mar 12 15:54:09 2019
Module time:
	user time   =      56.13 seconds =       0.94 minutes
	system time =       0.67 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    3922.36 seconds =      65.37 minutes
	system time =      64.62 seconds =       1.08 minutes
	total time  =       1419 seconds =      23.65 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:54:09 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436476492086399 [Eh]
	 Singles Energy            =      -0.0000000000002438 [Eh]
	 Same-Spin Energy          =      -0.2117839924056181 [Eh]
	 Opposite-Spin Energy      =      -0.3805826299817441 [Eh]
	 Correlation Energy        =      -0.5923666223876061 [Eh]
	 Total Energy              =    -297.3360142715962411 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705946641352060 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4566991559780929 [Eh]
	 SCS Correlation Energy    =      -0.5272938201135426 [Eh]
	 SCS Total Energy          =    -297.2709414693221674 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:54:13 2019
Module time:
	user time   =      12.59 seconds =       0.21 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3934.95 seconds =      65.58 minutes
	system time =      65.05 seconds =       1.08 minutes
	total time  =       1423 seconds =      23.72 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33601427159624)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:54:13 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.332407846112     1.979184517434     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14018  B =      0.00405  C =      0.00394 [cm^-1]
  Rotational constants: A =   4202.45592  B =    121.27970  C =    117.96879 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7786244384E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09126938249378   -2.41091e+02   8.41044e-02 
   @DF-RHF iter   1:  -243.22960808338436   -2.13834e+00   1.04186e-02 
   @DF-RHF iter   2:  -243.36108051607363   -1.31472e-01   4.27387e-03 DIIS
   @DF-RHF iter   3:  -243.38497941836812   -2.38989e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38724755965450   -2.26814e-03   2.60247e-04 DIIS
   @DF-RHF iter   5:  -243.38739773039379   -1.50171e-04   9.21973e-05 DIIS
   @DF-RHF iter   6:  -243.38742270219333   -2.49718e-05   2.11193e-05 DIIS
   @DF-RHF iter   7:  -243.38742395258549   -1.25039e-06   5.96253e-06 DIIS
   @DF-RHF iter   8:  -243.38742404126276   -8.86773e-08   1.58545e-06 DIIS
   @DF-RHF iter   9:  -243.38742404790932   -6.64656e-09   4.36882e-07 DIIS
   @DF-RHF iter  10:  -243.38742404849225   -5.82929e-10   1.55642e-07 DIIS
   @DF-RHF iter  11:  -243.38742404855827   -6.60236e-11   4.51250e-08 DIIS
   @DF-RHF iter  12:  -243.38742404856470   -6.42331e-12   1.73099e-08 DIIS
   @DF-RHF iter  13:  -243.38742404856521   -5.11591e-13   5.90620e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793840     2Ap   -15.792119     3Ap   -15.791981  
       4Ap   -11.601079     5Ap   -11.447496     6Ap    -1.525459  
       7Ap    -1.389836     8Ap    -1.375722     9Ap    -1.136075  
      10Ap    -1.037860    11Ap    -0.979944    12Ap    -0.940643  
      13Ap    -0.865168    14Ap    -0.861586     1App   -0.827970  
      15Ap    -0.801283     2App   -0.746793    16Ap    -0.727888  
       3App   -0.623845     4App   -0.594412  

    Virtual:                                                              

      17Ap    -0.023441     5App    0.006779    18Ap     0.011978  
      19Ap     0.027920    20Ap     0.045136    21Ap     0.073848  
      22Ap     0.090680    23Ap     0.114848     6App    0.116607  
      24Ap     0.118118    25Ap     0.159449     7App    0.161041  
      26Ap     0.186639    27Ap     0.195831    28Ap     0.229680  
      29Ap     0.314788    30Ap     0.326916    31Ap     0.368911  
       8App    0.470428    32Ap     0.496936    33Ap     0.519664  
       9App    0.533822    34Ap     0.545200    35Ap     0.565286  
      36Ap     0.576447    37Ap     0.696993    38Ap     0.701540  
      10App    0.723508    39Ap     0.724769    40Ap     0.742807  
      41Ap     0.776365    42Ap     0.787225    11App    0.817742  
      12App    0.839295    43Ap     0.856221    44Ap     0.878544  
      45Ap     0.911499    13App    0.927050    46Ap     0.931216  
      47Ap     0.945657    14App    0.975899    48Ap     0.977045  
      15App    0.978542    49Ap     0.978638    50Ap     1.000554  
      16App    1.079753    51Ap     1.084287    52Ap     1.097411  
      53Ap     1.109920    54Ap     1.148932    55Ap     1.195061  
      17App    1.219655    18App    1.288396    56Ap     1.298298  
      19App    1.300213    20App    1.378074    21App    1.397822  
      57Ap     1.405079    58Ap     1.433874    59Ap     1.515322  
      22App    1.618360    23App    1.666594    60Ap     1.744002  
      61Ap     1.787475    24App    1.849555    62Ap     1.882466  
      25App    1.891279    63Ap     1.927493    26App    1.939907  
      64Ap     1.951787    65Ap     1.976116    66Ap     2.002424  
      67Ap     2.013265    27App    2.066013    68Ap     2.093421  
      69Ap     2.106365    70Ap     2.164726    71Ap     2.270372  
      72Ap     2.331947    73Ap     2.418520    28App    2.423634  
      74Ap     2.430982    75Ap     2.503781    76Ap     2.562558  
      29App    2.595261    77Ap     2.633089    30App    2.652808  
      31App    2.686297    32App    2.778285    78Ap     2.801813  
      33App    2.927556    34App    2.972891    79Ap     3.067833  
      35App    3.115648    80Ap     3.138373    81Ap     3.164975  
      82Ap     3.182385    83Ap     3.260514    84Ap     3.340507  
      85Ap     3.390501    86Ap     3.419827    87Ap     3.809011  
      88Ap     3.873447    36App    7.728116    89Ap     7.730581  
      90Ap     7.760333    91Ap     9.160389    37App   10.159466  
      92Ap    10.159676    38App   10.159982    93Ap    10.159994  
      94Ap    10.166950    39App   53.942509    95Ap    53.952503  
      96Ap    54.078035    97Ap   128.361826  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38742404856521

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389157653182565
    Two-Electron Energy =                 266.1084598324256945
    Total Energy =                       -243.3874240485652081


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.332407846112     1.979184517434     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14018  B =      0.00405  C =      0.00394 [cm^-1]
  Rotational constants: A =   4202.45592  B =    121.27970  C =    117.96879 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5045161996E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52203352389813   -2.43522e+02   1.33653e-02 
   @DF-RHF iter   1:  -243.66289908047386   -1.40866e-01   4.22617e-04 
   @DF-RHF iter   2:  -243.66383546835453   -9.36388e-04   7.48922e-05 DIIS
   @DF-RHF iter   3:  -243.66389919862686   -6.37303e-05   2.75955e-05 DIIS
   @DF-RHF iter   4:  -243.66390867322917   -9.47460e-06   7.09379e-06 DIIS
   @DF-RHF iter   5:  -243.66390963552152   -9.62292e-07   1.83060e-06 DIIS
   @DF-RHF iter   6:  -243.66390968725761   -5.17361e-08   6.80499e-07 DIIS
   @DF-RHF iter   7:  -243.66390969597037   -8.71276e-09   1.36118e-07 DIIS
   @DF-RHF iter   8:  -243.66390969631541   -3.45040e-10   5.53581e-08 DIIS
   @DF-RHF iter   9:  -243.66390969637254   -5.71276e-11   1.33905e-08 DIIS
   @DF-RHF iter  10:  -243.66390969637786   -5.31486e-12   5.26217e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789432     3Ap   -15.787258  
       4Ap   -11.595724     5Ap   -11.440116     6Ap    -1.535206  
       7Ap    -1.400468     8Ap    -1.387149     9Ap    -1.142973  
      10Ap    -1.041997    11Ap    -0.976964    12Ap    -0.938348  
      13Ap    -0.861701    14Ap    -0.858978     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727185  
       3App   -0.622280     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.085028    18Ap    -0.058773    19Ap    -0.054386  
       5App   -0.039317    20Ap    -0.033273    21Ap    -0.025950  
      22Ap    -0.011330     6App   -0.011100    23Ap    -0.008115  
      24Ap     0.003492     7App    0.018016    25Ap     0.029058  
      26Ap     0.040797     8App    0.047621    27Ap     0.050622  
      28Ap     0.061085     9App    0.061723    10App    0.071885  
      29Ap     0.074369    30Ap     0.091939    31Ap     0.098599  
      11App    0.099261    12App    0.118145    32Ap     0.119689  
      33Ap     0.121039    13App    0.123605    34Ap     0.131459  
      14App    0.139597    35Ap     0.139711    36Ap     0.152574  
      37Ap     0.153309    15App    0.166819    38Ap     0.166825  
      39Ap     0.172446    40Ap     0.174633    16App    0.184770  
      17App    0.191620    41Ap     0.193342    42Ap     0.204998  
      43Ap     0.216864    44Ap     0.220423    45Ap     0.227014  
      18App    0.229387    46Ap     0.240372    47Ap     0.254619  
      19App    0.257359    48Ap     0.259270    49Ap     0.274845  
      50Ap     0.285470    20App    0.286397    51Ap     0.300568  
      21App    0.309676    52Ap     0.316280    53Ap     0.325245  
      22App    0.329830    23App    0.338685    54Ap     0.345519  
      55Ap     0.354046    56Ap     0.363651    57Ap     0.370728  
      24App    0.382682    58Ap     0.382792    59Ap     0.397548  
      60Ap     0.410234    25App    0.414967    61Ap     0.417150  
      62Ap     0.418870    63Ap     0.428533    26App    0.440750  
      64Ap     0.448684    65Ap     0.450872    66Ap     0.456411  
      27App    0.476522    67Ap     0.492758    68Ap     0.513269  
      28App    0.525361    69Ap     0.525404    29App    0.538130  
      70Ap     0.562026    30App    0.562990    71Ap     0.570689  
      31App    0.586781    72Ap     0.592780    32App    0.602803  
      73Ap     0.614339    33App    0.615506    74Ap     0.617543  
      34App    0.629334    75Ap     0.633778    76Ap     0.647479  
      35App    0.654572    77Ap     0.657453    78Ap     0.688169  
      79Ap     0.694857    80Ap     0.708641    81Ap     0.719566  
      36App    0.737827    82Ap     0.753272    83Ap     0.761677  
      37App    0.764134    84Ap     0.768832    38App    0.787737  
      85Ap     0.792275    86Ap     0.812197    87Ap     0.834220  
      88Ap     0.865385    89Ap     0.884926    90Ap     0.903705  
      39App    0.927175    91Ap     0.938269    92Ap     0.952115  
      40App    0.961959    93Ap     0.971529    41App    0.981733  
      94Ap     0.984159    95Ap     1.012100    96Ap     1.018820  
      97Ap     1.044583    42App    1.055689    43App    1.065280  
      98Ap     1.072710    44App    1.089049    99Ap     1.104799  
      45App    1.112544   100Ap     1.131583   101Ap     1.155013  
      46App    1.168386   102Ap     1.185827   103Ap     1.203919  
      47App    1.205027    48App    1.241326   104Ap     1.261252  
     105Ap     1.283465    49App    1.287439   106Ap     1.306174  
     107Ap     1.337655    50App    1.369180   108Ap     1.370371  
     109Ap     1.379994   110Ap     1.412158   111Ap     1.438849  
     112Ap     1.463654   113Ap     1.491531    51App    1.505755  
     114Ap     1.518867    52App    1.555029   115Ap     1.569688  
     116Ap     1.598791   117Ap     1.619986   118Ap     1.633539  
      53App    1.639623   119Ap     1.673591    54App    1.680087  
      55App    1.714634   120Ap     1.731557   121Ap     1.841882  
      56App    1.849679    57App    1.859093   122Ap     1.866185  
      58App    1.870678    59App    1.871712   123Ap     1.871792  
     124Ap     1.875988    60App    1.883701    61App    1.894619  
     125Ap     1.905880   126Ap     1.921294   127Ap     1.932996  
     128Ap     1.942255   129Ap     1.965707    62App    1.980540  
     130Ap     1.989236   131Ap     1.992868   132Ap     2.004361  
     133Ap     2.043434   134Ap     2.108415    63App    2.174811  
      64App    2.205944   135Ap     2.206931    65App    2.211098  
     136Ap     2.217832   137Ap     2.262478   138Ap     2.272673  
     139Ap     2.306505   140Ap     2.385435   141Ap     2.410379  
     142Ap     2.456600   143Ap     2.531660    66App    2.550984  
      67App    2.602279   144Ap     2.634968    68App    2.689500  
     145Ap     2.758490   146Ap     2.800516   147Ap     2.832714  
      69App    2.883872   148Ap     2.884320   149Ap     2.916522  
     150Ap     2.932453   151Ap     2.974835    70App    2.991908  
      71App    3.003296   152Ap     3.031248   153Ap     3.044809  
     154Ap     3.055885    72App    3.064704    73App    3.138540  
      74App    3.158037   155Ap     3.158582    75App    3.186131  
     156Ap     3.205968   157Ap     3.238006   158Ap     3.274498  
      76App    3.281280   159Ap     3.284014    77App    3.295370  
      78App    3.299038   160Ap     3.314191    79App    3.325837  
     161Ap     3.336440    80App    3.353509   162Ap     3.367356  
     163Ap     3.419297   164Ap     3.429732   165Ap     3.463613  
      81App    3.486702    82App    3.521892   166Ap     3.549962  
     167Ap     3.568503   168Ap     3.587087    83App    3.590093  
      84App    3.629559   169Ap     3.638617    85App    3.657649  
     170Ap     3.663317   171Ap     3.695601    86App    3.735240  
     172Ap     3.746129   173Ap     3.800423    87App    3.822750  
     174Ap     3.876652    88App    3.901671   175Ap     3.929796  
      89App    3.932553   176Ap     3.942983    90App    4.019059  
     177Ap     4.032330    91App    4.042572   178Ap     4.052464  
     179Ap     4.096741   180Ap     4.116333    92App    4.124436  
     181Ap     4.140240    93App    4.179687    94App    4.206280  
     182Ap     4.206828    95App    4.215863   183Ap     4.232209  
      96App    4.238983   184Ap     4.240998   185Ap     4.276377  
      97App    4.288162   186Ap     4.311765    98App    4.346072  
     187Ap     4.355994    99App    4.387576   188Ap     4.428375  
     189Ap     4.432014   100App    4.454322   190Ap     4.468960  
     191Ap     4.505267   192Ap     4.532012   193Ap     4.564584  
     194Ap     4.578191   195Ap     4.604103   196Ap     4.628925  
     101App    4.670976   197Ap     4.714119   198Ap     4.821296  
     199Ap     4.870646   200Ap     4.917591   201Ap     4.941357  
     202Ap     4.946869   102App    4.970459   103App    4.980946  
     203Ap     4.993275   104App    5.015066   204Ap     5.027636  
     105App    5.041898   106App    5.076542   205Ap     5.110176  
     107App    5.142385   108App    5.201998   206Ap     5.246568  
     109App    5.270929   207Ap     5.271879   208Ap     5.335199  
     209Ap     5.385751   110App    5.393803   111App    5.399932  
     210Ap     5.457038   211Ap     5.498037   112App    5.515860  
     212Ap     5.555879   213Ap     5.566192   113App    5.571098  
     114App    5.610595   214Ap     5.633241   215Ap     5.674480  
     115App    5.744504   216Ap     5.776916   116App    5.795353  
     217Ap     5.819432   117App    5.851077   118App    5.866671  
     218Ap     5.885676   219Ap     5.940932   220Ap     5.986145  
     119App    6.012871   221Ap     6.035810   120App    6.085358  
     222Ap     6.107292   223Ap     6.148858   224Ap     6.174375  
     225Ap     6.320592   226Ap     6.441887   227Ap     6.600356  
     228Ap     6.737571   229Ap     6.816767   230Ap     6.969738  
     231Ap     7.049487   232Ap     7.129740   233Ap     7.166134  
     234Ap     7.318780   121App   10.036203   235Ap    10.042450  
     236Ap    10.090064   122App   10.093443   123App   10.093769  
     237Ap    10.093783   124App   10.095886   238Ap    10.099141  
     239Ap    10.109235   240Ap    10.120629   125App   12.571957  
     241Ap    12.572968   126App   12.578515   242Ap    12.594841  
     243Ap    12.634735   244Ap    16.930173   245Ap    24.413267  
     246Ap    24.735953   247Ap    34.021268   248Ap    34.076489  
     249Ap    34.528840   127App   84.027426   250Ap    84.033623  
     251Ap    84.089066   252Ap    88.111417   253Ap   288.912492  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390969637786

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988175694445545
    Two-Electron Energy =                 266.3918759887393435
    Total Energy =                       -243.6639096963778570



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 15:54:33 2019
Module time:
	user time   =      59.50 seconds =       0.99 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    3994.48 seconds =      66.57 minutes
	system time =      65.82 seconds =       1.10 minutes
	total time  =       1443 seconds =      24.05 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:54:33 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639096963778570 [Eh]
	 Singles Energy            =      -0.0000000000001106 [Eh]
	 Same-Spin Energy          =      -0.2392833174855643 [Eh]
	 Opposite-Spin Energy      =      -0.8067436317887953 [Eh]
	 Correlation Energy        =      -1.0460269492744700 [Eh]
	 Total Energy              =    -244.7099366456523342 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797611058285214 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680923581465543 [Eh]
	 SCS Correlation Energy    =      -1.0478534639751862 [Eh]
	 SCS Total Energy          =    -244.7117631603530299 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:54:37 2019
Module time:
	user time   =      13.58 seconds =       0.23 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4008.07 seconds =      66.80 minutes
	system time =      66.30 seconds =       1.11 minutes
	total time  =       1447 seconds =      24.12 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70993664565233)

   ==> 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 g5
*** at Tue Mar 12 15:54:37 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            5.332407846112     1.979184517434     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14018  B =      0.00405  C =      0.00394 [cm^-1]
  Rotational constants: A =   4202.45592  B =    121.27970  C =    117.96879 [MHz]
  Nuclear repulsion =  287.904992523077908

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7786244384E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41073509880050   -2.88411e+02   2.54980e-01 
   @DF-RHF iter   1:  -423.93963105990224   -1.35529e+02   2.53590e-01 
   @DF-RHF iter   2:  -415.67745932628452    8.26217e+00   2.04106e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -497.70438873211293   -8.20269e+01   1.36895e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -456.62703843042948    4.10774e+01   9.84700e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -457.18347825947870   -5.56440e-01   1.20507e-01 DIIS
   @DF-RHF iter   6:  -518.86561896638602   -6.16821e+01   7.31461e-02 DIIS
   @DF-RHF iter   7:  -531.20997292055074   -1.23444e+01   3.78570e-02 DIIS
   @DF-RHF iter   8:  -540.00822865847886   -8.79826e+00   1.08799e-02 DIIS
   @DF-RHF iter   9:  -540.19765831294353   -1.89430e-01   3.80867e-03 DIIS
   @DF-RHF iter  10:  -540.21638210080607   -1.87238e-02   1.06170e-03 DIIS
   @DF-RHF iter  11:  -540.21902953913582   -2.64744e-03   4.98380e-04 DIIS
   @DF-RHF iter  12:  -540.21943306537821   -4.03526e-04   1.37811e-04 DIIS
   @DF-RHF iter  13:  -540.21951467376482   -8.16084e-05   5.85578e-05 DIIS
   @DF-RHF iter  14:  -540.21952573707620   -1.10633e-05   2.35002e-05 DIIS
   @DF-RHF iter  15:  -540.21952658507416   -8.47998e-07   1.56294e-05 DIIS
   @DF-RHF iter  16:  -540.21952701323653   -4.28162e-07   6.47321e-06 DIIS
   @DF-RHF iter  17:  -540.21952712974689   -1.16510e-07   8.34610e-07 DIIS
   @DF-RHF iter  18:  -540.21952713232031   -2.57342e-09   3.18131e-07 DIIS
   @DF-RHF iter  19:  -540.21952713277869   -4.58385e-10   1.32471e-07 DIIS
   @DF-RHF iter  20:  -540.21952713284747   -6.87805e-11   3.52382e-08 DIIS
   @DF-RHF iter  21:  -540.21952713285179   -4.32010e-12   7.61581e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.702132     2Ap   -15.689301     3Ap   -15.679097  
       4Ap   -11.499250     5Ap   -11.360177     6Ap    -7.546007  
       7Ap    -5.395250     8Ap    -5.393977     1App   -5.393834  
       9Ap    -2.088812    10Ap    -2.088415     2App   -2.088265  
       3App   -2.086948    11Ap    -2.086945    12Ap    -1.424338  
      13Ap    -1.290086    14Ap    -1.272155    15Ap    -1.041906  
      16Ap    -0.939334    17Ap    -0.878171    18Ap    -0.838065  
      19Ap    -0.768953    20Ap    -0.753314     4App   -0.731202  
      21Ap    -0.704240    22Ap    -0.691545     5App   -0.654107  
      23Ap    -0.638899     6App   -0.525248     7App   -0.491806  
      24Ap    -0.215059    25Ap    -0.211321     8App   -0.210791  

    Virtual:                                                              

      26Ap     0.081068     9App    0.106273    27Ap     0.114109  
      28Ap     0.141225    29Ap     0.159544    30Ap     0.176298  
      10App    0.196837    31Ap     0.204948    32Ap     0.231011  
      33Ap     0.283314    34Ap     0.320370    35Ap     0.417063  
      36Ap     0.422723    37Ap     0.466147    11App    0.559918  
      38Ap     0.570403    39Ap     0.593794    40Ap     0.613396  
      12App    0.631262    41Ap     0.643769    42Ap     0.660812  
      43Ap     0.691197    44Ap     0.716581    13App    0.718265  
      45Ap     0.739793    46Ap     0.774122    47Ap     0.779835  
      14App    0.782024    48Ap     0.782835    49Ap     0.784146  
      15App    0.784168    50Ap     0.795306    16App    0.807918  
      51Ap     0.831799    52Ap     0.832351    53Ap     0.866943  
      17App    0.913427    54Ap     0.937830    18App    0.945376  
      55Ap     0.967778    56Ap     1.013670    19App    1.027433  
      57Ap     1.039167    58Ap     1.074742    59Ap     1.201528  
      60Ap     1.220196    61Ap     1.296575    20App    1.312619  
      21App    1.382938    62Ap     1.400161    22App    1.410823  
      23App    1.480830    24App    1.500903    63Ap     1.507567  
      64Ap     1.532028    65Ap     1.608007    25App    1.702784  
      26App    1.763130    66Ap     1.840405    67Ap     1.896170  
      27App    1.942706    68Ap     1.974609    28App    1.985911  
      69Ap     2.021848    29App    2.045195    70Ap     2.050381  
      71Ap     2.072773    72Ap     2.105315    73Ap     2.112319  
      30App    2.159184    74Ap     2.196198    75Ap     2.206828  
      76Ap     2.262227    77Ap     2.371515    78Ap     2.428191  
      31App    2.515071    79Ap     2.520537    80Ap     2.533443  
      81Ap     2.599760    82Ap     2.661550    32App    2.698455  
      83Ap     2.733357    33App    2.753971    34App    2.786607  
      35App    2.876218    84Ap     2.891642    36App    3.025266  
      37App    3.075373    85Ap     3.160193    38App    3.205915  
      86Ap     3.231448    87Ap     3.264264    88Ap     3.290497  
      89Ap     3.360251    90Ap     3.445716    91Ap     3.495547  
      92Ap     3.518588    93Ap     3.914230    94Ap     3.974204  
      39App   19.317701    95Ap    19.323420    96Ap    19.394591  
      97Ap    56.550201  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21952713285179

   => Energetics <=

    Nuclear Repulsion Energy =            287.9049925230779081
    One-Electron Energy =               -1419.4911431845198422
    Two-Electron Energy =                 591.3666235285901394
    Total Energy =                       -540.2195271328517947


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.332407846112     1.979184517434     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14018  B =      0.00405  C =      0.00394 [cm^-1]
  Rotational constants: A =   4202.45592  B =    121.27970  C =    117.96879 [MHz]
  Nuclear repulsion =  287.904992523077851

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5045161996E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.35860728404145   -5.40359e+02   1.34229e-02 
   @DF-RHF iter   1:  -540.51113531401518   -1.52528e-01   4.52089e-04 
   @DF-RHF iter   2:  -540.51292616134583   -1.79085e-03   9.05794e-05 DIIS
   @DF-RHF iter   3:  -540.51308312442688   -1.56963e-04   3.63133e-05 DIIS
   @DF-RHF iter   4:  -540.51310379268739   -2.06683e-05   1.00190e-05 DIIS
   @DF-RHF iter   5:  -540.51310703152365   -3.23884e-06   2.87873e-06 DIIS
   @DF-RHF iter   6:  -540.51310724788129   -2.16358e-07   1.08132e-06 DIIS
   @DF-RHF iter   7:  -540.51310729832448   -5.04432e-08   2.53365e-07 DIIS
   @DF-RHF iter   8:  -540.51310730128807   -2.96359e-09   1.07235e-07 DIIS
   @DF-RHF iter   9:  -540.51310730164050   -3.52429e-10   2.33389e-08 DIIS
   @DF-RHF iter  10:  -540.51310730166051   -2.00089e-11   1.04534e-08 DIIS
   @DF-RHF iter  11:  -540.51310730166335   -2.84217e-12   2.23183e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.696467     2Ap   -15.686019     3Ap   -15.674239  
       4Ap   -11.493159     5Ap   -11.351438     6Ap    -7.571456  
       7Ap    -5.420123     8Ap    -5.419418     1App   -5.419327  
       9Ap    -2.114087    10Ap    -2.113848     2App   -2.113744  
       3App   -2.112950    11Ap    -2.112947    12Ap    -1.433345  
      13Ap    -1.300030    14Ap    -1.282818    15Ap    -1.047885  
      16Ap    -0.942465    17Ap    -0.874830    18Ap    -0.834766  
      19Ap    -0.764844    20Ap    -0.750302     4App   -0.728676  
      21Ap    -0.713822    22Ap    -0.699400     5App   -0.651421  
      23Ap    -0.636751     6App   -0.522721     7App   -0.489589  
      24Ap    -0.234893    25Ap    -0.231129     8App   -0.230649  

    Virtual:                                                              

      26Ap     0.005601    27Ap     0.032494    28Ap     0.052056  
      29Ap     0.075050    30Ap     0.078047     9App    0.080575  
      10App    0.092324    31Ap     0.100313    11App    0.104875  
      32Ap     0.114389    33Ap     0.119748    34Ap     0.135607  
      12App    0.143450    35Ap     0.147082    36Ap     0.150139  
      13App    0.154497    37Ap     0.186772    14App    0.188305  
      38Ap     0.192517    39Ap     0.199868    15App    0.201026  
      40Ap     0.207272    41Ap     0.223789    16App    0.228751  
      42Ap     0.243706    43Ap     0.247921    17App    0.249013  
      44Ap     0.256427    45Ap     0.262464    46Ap     0.266614  
      18App    0.268984    47Ap     0.282277    19App    0.288102  
      48Ap     0.292973    20App    0.294862    49Ap     0.304446  
      50Ap     0.313670    51Ap     0.320402    21App    0.321471  
      52Ap     0.327516    53Ap     0.341179    22App    0.342225  
      54Ap     0.344084    55Ap     0.361824    56Ap     0.371984  
      23App    0.382974    57Ap     0.391358    24App    0.404265  
      58Ap     0.406169    59Ap     0.411663    25App    0.414349  
      60Ap     0.422430    26App    0.430019    61Ap     0.442800  
      62Ap     0.451135    27App    0.462165    63Ap     0.462612  
      64Ap     0.468853    28App    0.475278    65Ap     0.479298  
      66Ap     0.501078    67Ap     0.504165    68Ap     0.507157  
      69Ap     0.515154    29App    0.515433    70Ap     0.517535  
      30App    0.532739    71Ap     0.533497    72Ap     0.549236  
      73Ap     0.552317    74Ap     0.577294    31App    0.578584  
      75Ap     0.607362    76Ap     0.610756    32App    0.616577  
      33App    0.621003    77Ap     0.621654    34App    0.626646  
      78Ap     0.631816    35App    0.639905    79Ap     0.646403  
      80Ap     0.664144    36App    0.670846    81Ap     0.673701  
      82Ap     0.708263    37App    0.710163    83Ap     0.718855  
      84Ap     0.741795    38App    0.748419    85Ap     0.782770  
      86Ap     0.801479    87Ap     0.811238    39App    0.825730  
      88Ap     0.845421    89Ap     0.851559    90Ap     0.861950  
      40App    0.863787    41App    0.885819    91Ap     0.887947  
      92Ap     0.893634    93Ap     0.921321    94Ap     0.937141  
      95Ap     0.962231    96Ap     0.991180    97Ap     1.010721  
      42App    1.020418    98Ap     1.041320    99Ap     1.048270  
      43App    1.056084   100Ap     1.077377    44App    1.086293  
     101Ap     1.098035   102Ap     1.109197   103Ap     1.131399  
     104Ap     1.142657    45App    1.150845    46App    1.160712  
     105Ap     1.173139    47App    1.185212    48App    1.213112  
     106Ap     1.226369   107Ap     1.238563   108Ap     1.266494  
      49App    1.267576    50App    1.281491    51App    1.282621  
     109Ap     1.282662   110Ap     1.286389    52App    1.293328  
     111Ap     1.294989    53App    1.302264   112Ap     1.315764  
     113Ap     1.321875    54App    1.338484   114Ap     1.378324  
      55App    1.382979   115Ap     1.389861   116Ap     1.414295  
     117Ap     1.445004    56App    1.467412   118Ap     1.469835  
     119Ap     1.472988   120Ap     1.514689   121Ap     1.541665  
     122Ap     1.572183    57App    1.596815   123Ap     1.598008  
      58App    1.605511   124Ap     1.606447   125Ap     1.625478  
      59App    1.656818   126Ap     1.670030   127Ap     1.678544  
     128Ap     1.708100   129Ap     1.724086   130Ap     1.729185  
      60App    1.730134   131Ap     1.773141    61App    1.783958  
      62App    1.809890   132Ap     1.821584    63App    1.925152  
     133Ap     1.926616    64App    1.932105   134Ap     1.938334  
      65App    1.951464   135Ap     1.971372    66App    1.989977  
     136Ap     2.002003   137Ap     2.026456   138Ap     2.042810  
      67App    2.081903   139Ap     2.083222   140Ap     2.094019  
     141Ap     2.107898   142Ap     2.144849   143Ap     2.211000  
      68App    2.269410   144Ap     2.352579   145Ap     2.401781  
     146Ap     2.485013   147Ap     2.510402   148Ap     2.556682  
     149Ap     2.633321    69App    2.652993    70App    2.703919  
     150Ap     2.732363    71App    2.788410   151Ap     2.856746  
     152Ap     2.897249   153Ap     2.929112    72App    2.973448  
     154Ap     2.989511   155Ap     3.022898   156Ap     3.023927  
     157Ap     3.075910    73App    3.080331    74App    3.100837  
     158Ap     3.128577   159Ap     3.144077   160Ap     3.158489  
      75App    3.167077    76App    3.228929    77App    3.249034  
     161Ap     3.257982    78App    3.288053   162Ap     3.301212  
     163Ap     3.338883   164Ap     3.373798    79App    3.382642  
     165Ap     3.384884    80App    3.392880    81App    3.399809  
     166Ap     3.412809    82App    3.426650   167Ap     3.433668  
      83App    3.457281   168Ap     3.465559   169Ap     3.517679  
     170Ap     3.528380   171Ap     3.565596    84App    3.573876  
      85App    3.619706    86App    3.642802   172Ap     3.643259  
      87App    3.643586   173Ap     3.643636    88App    3.646799  
     174Ap     3.655789   175Ap     3.656265   176Ap     3.666977  
     177Ap     3.682398    89App    3.695346   178Ap     3.696198  
      90App    3.723110   179Ap     3.742777    91App    3.749979  
     180Ap     3.763813   181Ap     3.794374    92App    3.838005  
     182Ap     3.848500   183Ap     3.894672    93App    3.921741  
     184Ap     3.968970    94App    3.998842   185Ap     4.024030  
     186Ap     4.040861    95App    4.046495    96App    4.114449  
     187Ap     4.135307    97App    4.144699   188Ap     4.150615  
     189Ap     4.200551    98App    4.228017   190Ap     4.230946  
      99App    4.273893   100App    4.301821   191Ap     4.305490  
     101App    4.323114   192Ap     4.324881   193Ap     4.340656  
     102App    4.343029   194Ap     4.378559   103App    4.389661  
     195Ap     4.422858   104App    4.445514   196Ap     4.452947  
     105App    4.483782   197Ap     4.526517   198Ap     4.528991  
     106App    4.544864   199Ap     4.569975   200Ap     4.602445  
     201Ap     4.634204   202Ap     4.664076   203Ap     4.680616  
     204Ap     4.703299   205Ap     4.726692   107App    4.761838  
     206Ap     4.819094   207Ap     4.873340   208Ap     4.916750  
     209Ap     4.974971   210Ap     5.010367   211Ap     5.034335  
     212Ap     5.061516   108App    5.073460   109App    5.081384  
     213Ap     5.096478   110App    5.111652   214Ap     5.126751  
     111App    5.141803   112App    5.186169   215Ap     5.216122  
     113App    5.240294   114App    5.296983   216Ap     5.345382  
     217Ap     5.364236   115App    5.364932   218Ap     5.440550  
     219Ap     5.479115   116App    5.495417   117App    5.497599  
     220Ap     5.554818   221Ap     5.596278   118App    5.616913  
     222Ap     5.655164   119App    5.659532   223Ap     5.664601  
     120App    5.708574   224Ap     5.725881   225Ap     5.774636  
     121App    5.846620   226Ap     5.873689   122App    5.897688  
     227Ap     5.920828   123App    5.941689   124App    5.966842  
     228Ap     5.978202   229Ap     6.048652   230Ap     6.091396  
     125App    6.120738   231Ap     6.138730   126App    6.186833  
     232Ap     6.204717   233Ap     6.249051   234Ap     6.275865  
     235Ap     6.425301   236Ap     6.545611   237Ap     6.704814  
     238Ap     6.837158   239Ap     6.923087   240Ap     7.078319  
     241Ap     7.153167   242Ap     7.230230   243Ap     7.271382  
     244Ap     7.422488   245Ap    24.515387   246Ap    24.825124  
     247Ap    34.119672   248Ap    34.184002   249Ap    34.632115  
     127App   35.392131   250Ap    35.397336   251Ap    35.444104  
     252Ap    43.647895   253Ap   118.846887  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51310730166335

   => Energetics <=

    Nuclear Repulsion Energy =            287.9049925230778513
    One-Electron Energy =               -1419.4970832976111978
    Two-Electron Energy =                 591.0789834728699361
    Total Energy =                       -540.5131073016633536



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:   251.9198      Y:    93.5029      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -260.8830      Y:   -96.3077      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.9632      Y:    -2.8047      Z:     0.0000     Total:     9.3918

  Dipole Moment: [D]
     X:   -22.7823      Y:    -7.1289      Z:     0.0000     Total:    23.8716


*** tstop() called on g5 at Tue Mar 12 15:55:00 2019
Module time:
	user time   =      64.32 seconds =       1.07 minutes
	system time =       0.88 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    4072.41 seconds =      67.87 minutes
	system time =      67.18 seconds =       1.12 minutes
	total time  =       1470 seconds =      24.50 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:55:00 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5131073016633536 [Eh]
	 Singles Energy            =      -0.0000000000000252 [Eh]
	 Same-Spin Energy          =      -0.4522128872593617 [Eh]
	 Opposite-Spin Energy      =      -1.1886613671494433 [Eh]
	 Correlation Energy        =      -1.6408742544088302 [Eh]
	 Total Energy              =    -542.1539815560721536 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1507376290864539 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4263936405793318 [Eh]
	 SCS Correlation Energy    =      -1.5771312696658111 [Eh]
	 SCS Total Energy          =    -542.0902385713291096 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:55:05 2019
Module time:
	user time   =      16.31 seconds =       0.27 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4088.72 seconds =      68.15 minutes
	system time =      67.76 seconds =       1.13 minutes
	total time  =       1475 seconds =      24.58 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15398155607215)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045950917249        0.000000000000        0.000000000000
        2     -542.153981556072      -67.790252152882      -67.790252152882

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.7   -67.790252
Molecule: Setting geometry variable R to 3.800000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:55:05 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            5.432236625737     1.985033855743     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13990  B =      0.00391  C =      0.00381 [cm^-1]
  Rotational constants: A =   4194.09085  B =    117.36267  C =    114.25324 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7788548549E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.95071783425388   -3.09507e+01   2.45381e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -160.81006217685558   -1.29859e+02   2.74282e-01 
   @DF-RHF iter   2:  -290.15433354978012   -1.29344e+02   1.55236e-01 DIIS
   @DF-RHF iter   3:  -295.16634821755912   -5.01201e+00   3.29837e-02 DIIS
   @DF-RHF iter   4:  -296.67592279283201   -1.50957e+00   8.11891e-03 DIIS
   @DF-RHF iter   5:  -296.72307037854557   -4.71476e-02   1.56822e-03 DIIS
   @DF-RHF iter   6:  -296.72593927959764   -2.86890e-03   1.44637e-04 DIIS
   @DF-RHF iter   7:  -296.72599839895844   -5.91194e-05   2.48971e-05 DIIS
   @DF-RHF iter   8:  -296.72600168875340   -3.28979e-06   5.75769e-06 DIIS
   @DF-RHF iter   9:  -296.72600180666433   -1.17911e-07   8.22732e-07 DIIS
   @DF-RHF iter  10:  -296.72600180916100   -2.49668e-09   2.25276e-07 DIIS
   @DF-RHF iter  11:  -296.72600180926065   -9.96465e-11   1.47816e-08 DIIS
   @DF-RHF iter  12:  -296.72600180926167   -1.02318e-12   2.17512e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435742     2Ap    -5.284258     3Ap    -5.284056  
       1App   -5.284030     4Ap    -1.977780     5Ap    -1.977721  
       2App   -1.977694     3App   -1.977480     6Ap    -1.977480  
       7Ap    -0.582690     4App   -0.104256     8Ap    -0.104215  
       9Ap    -0.103629  

    Virtual:                                                              

      10Ap     0.165133    11Ap     0.215641    12Ap     0.253364  
      13Ap     0.302151     5App    0.308905    14Ap     0.318356  
      15Ap     0.380507    16Ap     0.404012    17Ap     0.425521  
       6App    0.475739    18Ap     0.479825    19Ap     0.556780  
      20Ap     0.574194     7App    0.599029    21Ap     0.616345  
      22Ap     0.671832    23Ap     0.677955     8App    0.696778  
      24Ap     0.729888    25Ap     0.777011     9App    0.778847  
      26Ap     0.823312    10App    0.823343    27Ap     0.850324  
      28Ap     0.855455    29Ap     0.870422    11App    0.890938  
      30Ap     0.890946    12App    0.891145    31Ap     0.891997  
      32Ap     0.904962    13App    0.937232    33Ap     0.988803  
      34Ap     1.043557    35Ap     1.071891    36Ap     1.165217  
      37Ap     1.193442    38Ap     1.311083    39Ap     1.358837  
      14App    1.597788    40Ap     1.662283    41Ap     1.734388  
      42Ap     1.778514    43Ap     1.822799    44Ap     1.835996  
      45Ap     1.857374    46Ap     1.936256    15App    2.019670  
      47Ap     2.023542    16App    2.109090    48Ap     2.142909  
      17App    2.151735    49Ap     2.173827    18App    2.224919  
      50Ap     2.251667    19App    2.258555    51Ap     2.298159  
      20App    2.306941    52Ap     2.354949    21App    2.359848  
      53Ap     2.402303    54Ap     2.435586    55Ap     2.447347  
      22App    2.472353    56Ap     2.509352    23App    2.533791  
      57Ap     2.660961    58Ap     2.710501    59Ap     2.735875  
      24App    2.766384    60Ap     2.785751    25App    2.923061  
      61Ap     2.924909    26App    2.936873    62Ap     3.013130  
      63Ap     3.040983    64Ap     3.126567    27App    3.196582  
      65Ap     3.207756    66Ap     3.234097    67Ap     3.293575  
      68Ap     3.330241    69Ap     3.429643    70Ap     3.506206  
      28App    3.524370    71Ap     3.577732    72Ap     3.658654  
      73Ap     3.958728    29App    3.989919    30App    4.017451  
      31App    4.077148    32App    4.119742    33App    4.146391  
      34App    4.191860    35App    4.298136    74Ap     4.324236  
      75Ap     4.359501    36App    4.425687    76Ap     4.429754  
      37App    4.453139    77Ap     4.512574    78Ap     4.677338  
      79Ap     4.835106    80Ap     4.944844    81Ap     5.057736  
      82Ap     5.106053    38App    5.246138    83Ap     5.277021  
      84Ap     5.480661    85Ap     5.904045    86Ap     6.248440  
      87Ap     6.283180    88Ap     6.372675    89Ap     6.410828  
      39App   19.427255    90Ap    19.431851    91Ap    19.492846  
      92Ap    19.514354    93Ap    19.743316    94Ap    26.749570  
      95Ap    26.886287    96Ap    26.988409    97Ap    56.656244  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72600180926167

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3099417983478361
    Two-Electron Energy =                 228.5839399890861614
    Total Energy =                       -296.7260018092616747


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.432236625737     1.985033855743     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13990  B =      0.00391  C =      0.00381 [cm^-1]
  Rotational constants: A =   4194.09085  B =    117.36267  C =    114.25324 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5104000282E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73052297550305   -2.96731e+02   1.23323e-03 
   @DF-RHF iter   1:  -296.74246527014543   -1.19423e-02   1.62326e-04 
   @DF-RHF iter   2:  -296.74351670155335   -1.05143e-03   4.95593e-05 DIIS
   @DF-RHF iter   3:  -296.74365607392639   -1.39372e-04   9.75842e-06 DIIS
   @DF-RHF iter   4:  -296.74365913223744   -3.05831e-06   3.59543e-06 DIIS
   @DF-RHF iter   5:  -296.74365947751096   -3.45274e-07   7.01709e-07 DIIS
   @DF-RHF iter   6:  -296.74365950397379   -2.64628e-08   3.86690e-07 DIIS
   @DF-RHF iter   7:  -296.74365950797971   -4.00593e-09   5.85868e-08 DIIS
   @DF-RHF iter   8:  -296.74365950821590   -2.36184e-10   9.20469e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464821     1App   -5.313005     2Ap    -5.313005  
       3Ap    -5.313005     4Ap    -2.006905     2App   -2.006903  
       5Ap    -2.006903     3App   -2.006901     6Ap    -2.006901  
       7Ap    -0.607845     4App   -0.126231     8Ap    -0.126222  
       9Ap    -0.126191  

    Virtual:                                                              

      10Ap     0.113195    11Ap     0.142962    12Ap     0.172487  
       5App    0.182897    13Ap     0.184835    14Ap     0.191715  
      15Ap     0.200956     6App    0.201190    16Ap     0.219860  
      17Ap     0.229843    18Ap     0.250509     7App    0.258143  
      19Ap     0.271018     8App    0.280817    20Ap     0.284336  
      21Ap     0.301276    22Ap     0.305514    23Ap     0.313772  
       9App    0.324663    10App    0.328093    24Ap     0.340359  
      11App    0.346317    25Ap     0.349476    12App    0.356458  
      26Ap     0.360402    27Ap     0.366494    28Ap     0.372702  
      29Ap     0.379980    30Ap     0.394777    13App    0.410151  
      31Ap     0.414095    14App    0.414816    32Ap     0.418862  
      15App    0.422701    33Ap     0.437608    34Ap     0.453597  
      35Ap     0.460112    16App    0.462565    36Ap     0.471946  
      17App    0.479405    37Ap     0.483157    38Ap     0.488724  
      39Ap     0.506481    18App    0.518615    40Ap     0.529897  
      19App    0.533350    41Ap     0.541042    20App    0.554160  
      42Ap     0.554615    43Ap     0.561566    21App    0.576889  
      44Ap     0.581222    22App    0.581241    45Ap     0.586251  
      46Ap     0.596072    47Ap     0.618190    48Ap     0.631754  
      49Ap     0.645533    23App    0.647831    50Ap     0.651194  
      51Ap     0.661208    24App    0.668125    52Ap     0.679419  
      53Ap     0.683944    25App    0.713044    54Ap     0.717701  
      55Ap     0.718226    26App    0.719159    56Ap     0.721415  
      27App    0.725951    57Ap     0.730431    28App    0.740022  
      29App    0.745944    58Ap     0.752123    30App    0.771426  
      59Ap     0.772769    60Ap     0.780796    31App    0.793730  
      61Ap     0.798746    62Ap     0.816331    63Ap     0.823349  
      64Ap     0.829006    65Ap     0.849102    66Ap     0.867301  
      32App    0.871663    67Ap     0.879696    68Ap     0.883819  
      33App    0.907910    69Ap     0.930372    34App    0.938704  
      70Ap     0.967878    71Ap     0.992828    35App    0.994257  
      72Ap     1.010790    73Ap     1.032467    74Ap     1.039634  
      75Ap     1.063678    76Ap     1.102036    77Ap     1.115615  
      36App    1.126861    78Ap     1.149952    79Ap     1.196656  
      80Ap     1.249671    81Ap     1.309220    37App    1.322370  
      82Ap     1.348909    38App    1.381446    83Ap     1.382101  
      39App    1.387069    84Ap     1.387244    40App    1.387511  
      85Ap     1.392795    41App    1.394185    86Ap     1.404554  
      42App    1.410879    87Ap     1.422171    88Ap     1.433655  
      89Ap     1.438956    43App    1.457596    90Ap     1.466881  
      91Ap     1.485292    44App    1.489993    45App    1.491907  
      92Ap     1.501308    93Ap     1.516293    46App    1.528018  
      94Ap     1.547203    95Ap     1.576486    96Ap     1.581902  
      47App    1.591444    97Ap     1.598436    48App    1.613887  
      98Ap     1.630892    99Ap     1.647501    49App    1.651609  
     100Ap     1.654282    50App    1.679953   101Ap     1.690437  
     102Ap     1.693258    51App    1.698312   103Ap     1.708298  
     104Ap     1.709043    52App    1.710781   105Ap     1.735149  
      53App    1.752247   106Ap     1.756659   107Ap     1.770581  
      54App    1.798664   108Ap     1.810076   109Ap     1.814552  
     110Ap     1.833386   111Ap     1.865127   112Ap     1.886708  
      55App    1.890931   113Ap     1.892427   114Ap     1.913554  
      56App    1.939733   115Ap     1.945373   116Ap     2.021774  
      57App    2.021789    58App    2.029690   117Ap     2.031615  
      59App    2.038133   118Ap     2.061158   119Ap     2.074555  
     120Ap     2.113308   121Ap     2.140334    60App    2.156001  
     122Ap     2.171597   123Ap     2.218131    61App    2.227891  
     124Ap     2.253882    62App    2.263347   125Ap     2.372679  
     126Ap     2.409737    63App    2.459292   127Ap     2.471708  
      64App    2.478274   128Ap     2.497492   129Ap     2.552445  
     130Ap     2.584827   131Ap     2.595009    65App    2.681488  
     132Ap     2.692567    66App    2.761809   133Ap     2.791361  
     134Ap     2.869344   135Ap     2.950082   136Ap     2.981603  
     137Ap     3.133706   138Ap     3.188053   139Ap     3.191385  
     140Ap     3.312084   141Ap     3.343691   142Ap     3.548927  
     143Ap     3.593537    67App    3.709919   144Ap     3.738986  
      68App    3.749106   145Ap     3.749137    69App    3.749287  
     146Ap     3.751889    70App    3.752355   147Ap     3.763799  
      71App    3.787081   148Ap     3.791008    72App    3.831683  
      73App    3.909333   149Ap     3.920862    74App    3.927931  
      75App    3.942330    76App    3.974171   150Ap     3.988155  
      77App    4.013696   151Ap     4.019018    78App    4.102209  
      79App    4.107436   152Ap     4.114389   153Ap     4.129103  
     154Ap     4.148123   155Ap     4.214129   156Ap     4.235340  
      80App    4.259329   157Ap     4.282779   158Ap     4.307197  
      81App    4.323258   159Ap     4.326129   160Ap     4.398410  
      82App    4.404616    83App    4.444568   161Ap     4.456213  
      84App    4.472912   162Ap     4.486535   163Ap     4.528902  
      85App    4.561196   164Ap     4.576566   165Ap     4.631674  
     166Ap     4.665133    86App    4.670845    87App    4.674634  
     167Ap     4.679538    88App    4.704177   168Ap     4.731364  
      89App    4.732353   169Ap     4.750916    90App    4.773121  
      91App    4.778251   170Ap     4.786826   171Ap     4.806026  
     172Ap     4.821154   173Ap     4.860150    92App    4.865531  
      93App    4.873133   174Ap     4.877068    94App    4.912619  
      95App    4.917125   175Ap     4.921403   176Ap     4.937840  
      96App    4.938320    97App    4.954292   177Ap     4.955909  
      98App    4.964764   178Ap     4.966967   179Ap     4.989483  
      99App    4.996455   180Ap     5.009010   181Ap     5.041733  
     182Ap     5.061175   100App    5.096071   183Ap     5.099965  
     184Ap     5.126446   101App    5.128772   185Ap     5.165959  
     102App    5.202814   186Ap     5.207744   187Ap     5.258006  
     188Ap     5.265447   103App    5.310831   189Ap     5.320153  
     190Ap     5.356915   191Ap     5.398933   192Ap     5.465841  
     193Ap     5.491350   104App    5.518054   194Ap     5.525243  
     195Ap     5.566761   196Ap     5.597055   197Ap     5.640897  
     198Ap     5.706744   199Ap     5.814884   200Ap     5.866666  
     201Ap     5.890723   202Ap     5.955011   203Ap     5.963244  
     105App    6.004263   204Ap     6.105662   106App    6.118758  
     205Ap     6.231237   206Ap     6.246349   107App    6.262737  
     108App    6.348167   207Ap     6.384757   109App    6.404955  
     110App    6.489517   208Ap     6.505345   111App    6.505965  
     112App    6.549240   209Ap     6.588852   113App    6.635167  
     210Ap     6.652479   114App    6.791420   211Ap     6.797355  
     212Ap     6.825430   115App    6.826961   213Ap     6.966491  
     214Ap     7.008109   116App    7.092371   215Ap     7.149295  
     216Ap     7.170490   117App    7.237014   118App    7.330705  
     217Ap     7.338796   119App    7.372840   120App    7.416060  
     121App    7.451748   122App    7.457415   218Ap     7.491705  
     123App    7.552615   124App    7.600897   219Ap     7.629232  
     220Ap     7.705917   125App    7.782687   221Ap     7.871630  
     126App    7.926152   222Ap     7.960796   223Ap     7.988623  
     224Ap     8.089593   225Ap     8.132978   226Ap     8.214015  
     227Ap     8.368569   228Ap     8.410640   229Ap     8.720594  
     230Ap     8.754299   231Ap     8.870112   232Ap     8.887395  
     233Ap     8.974307   234Ap     9.464823   235Ap     9.506564  
     236Ap     9.547496   237Ap     9.621449   238Ap     9.847076  
     239Ap     9.870752   240Ap    11.511396   241Ap    11.703222  
     242Ap    14.975380   243Ap    15.028445   244Ap    15.384401  
     127App   35.498248   245Ap    35.503332   246Ap    35.548340  
     247Ap    43.747463   248Ap    67.404032   249Ap    67.591415  
     250Ap    94.728467   251Ap    94.806567   252Ap    95.270530  
     253Ap   118.951746  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74365950821590

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6376430870673175
    Two-Electron Energy =                 227.8939835788514188
    Total Energy =                       -296.7436595082158988



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:   256.6360      Y:    93.7793      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -266.9036      Y:   -97.5312      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.2676      Y:    -3.7519      Z:     0.0000     Total:    10.9316

  Dipole Moment: [D]
     X:   -26.0977      Y:    -9.5364      Z:     0.0000     Total:    27.7855


*** tstop() called on g5 at Tue Mar 12 15:55:23 2019
Module time:
	user time   =      54.70 seconds =       0.91 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4144.23 seconds =      69.07 minutes
	system time =      68.35 seconds =       1.14 minutes
	total time  =       1493 seconds =      24.88 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:55:23 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436595082158988 [Eh]
	 Singles Energy            =      -0.0000000000002493 [Eh]
	 Same-Spin Energy          =      -0.2117550343654426 [Eh]
	 Opposite-Spin Energy      =      -0.3805005639818317 [Eh]
	 Correlation Energy        =      -0.5922555983475235 [Eh]
	 Total Energy              =    -297.3359151065634478 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705850114551475 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4566006767781980 [Eh]
	 SCS Correlation Energy    =      -0.5271856882335948 [Eh]
	 SCS Total Energy          =    -297.2708451964494998 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:55:27 2019
Module time:
	user time   =      11.70 seconds =       0.19 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4155.93 seconds =      69.27 minutes
	system time =      68.73 seconds =       1.15 minutes
	total time  =       1497 seconds =      24.95 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33591510656345)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:55:27 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.432236625737     1.985033855743     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13990  B =      0.00391  C =      0.00381 [cm^-1]
  Rotational constants: A =   4194.09085  B =    117.36267  C =    114.25324 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7788548549E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127005457856   -2.41091e+02   8.15209e-02 
   @DF-RHF iter   1:  -243.22960479433561   -2.13833e+00   1.06029e-02 
   @DF-RHF iter   2:  -243.36107716873170   -1.31472e-01   4.31857e-03 DIIS
   @DF-RHF iter   3:  -243.38497589407143   -2.38987e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38724402507785   -2.26813e-03   2.60245e-04 DIIS
   @DF-RHF iter   5:  -243.38739419372416   -1.50169e-04   9.28325e-05 DIIS
   @DF-RHF iter   6:  -243.38741916516443   -2.49714e-05   2.16412e-05 DIIS
   @DF-RHF iter   7:  -243.38742041553786   -1.25037e-06   5.96253e-06 DIIS
   @DF-RHF iter   8:  -243.38742050421286   -8.86750e-08   1.60226e-06 DIIS
   @DF-RHF iter   9:  -243.38742051085936   -6.64650e-09   4.36877e-07 DIIS
   @DF-RHF iter  10:  -243.38742051144229   -5.82929e-10   1.59538e-07 DIIS
   @DF-RHF iter  11:  -243.38742051150794   -6.56541e-11   4.44904e-08 DIIS
   @DF-RHF iter  12:  -243.38742051151479   -6.84963e-12   1.71305e-08 DIIS
   @DF-RHF iter  13:  -243.38742051151542   -6.25278e-13   5.94688e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793841     2Ap   -15.792119     3Ap   -15.791979  
       4Ap   -11.601079     5Ap   -11.447496     6Ap    -1.525460  
       7Ap    -1.389837     8Ap    -1.375723     9Ap    -1.136075  
      10Ap    -1.037861    11Ap    -0.979944    12Ap    -0.940644  
      13Ap    -0.865168    14Ap    -0.861586     1App   -0.827971  
      15Ap    -0.801284     2App   -0.746794    16Ap    -0.727888  
       3App   -0.623846     4App   -0.594413  

    Virtual:                                                              

      17Ap    -0.022259     5App    0.006779    18Ap     0.012763  
      19Ap     0.027985    20Ap     0.045576    21Ap     0.073819  
      22Ap     0.089941    23Ap     0.114883     6App    0.116607  
      24Ap     0.118435    25Ap     0.160814     7App    0.162727  
      26Ap     0.185552    27Ap     0.193213    28Ap     0.228265  
      29Ap     0.314694    30Ap     0.326560    31Ap     0.368864  
       8App    0.470428    32Ap     0.496901    33Ap     0.519580  
       9App    0.533821    34Ap     0.545170    35Ap     0.565199  
      36Ap     0.576194    37Ap     0.696981    38Ap     0.701524  
      10App    0.723508    39Ap     0.724727    40Ap     0.742771  
      41Ap     0.776129    42Ap     0.786627    11App    0.817742  
      12App    0.839295    43Ap     0.856478    44Ap     0.878457  
      45Ap     0.911371    13App    0.927054    46Ap     0.932594  
      47Ap     0.945707    14App    0.977856    48Ap     0.978501  
      15App    0.980345    49Ap     0.980385    50Ap     0.996351  
      16App    1.081542    51Ap     1.085051    52Ap     1.097287  
      53Ap     1.109054    54Ap     1.143009    55Ap     1.195053  
      17App    1.219655    18App    1.288382    56Ap     1.298024  
      19App    1.300207    20App    1.378072    21App    1.397818  
      57Ap     1.404976    58Ap     1.433862    59Ap     1.515232  
      22App    1.618360    23App    1.666594    60Ap     1.743950  
      61Ap     1.787054    24App    1.849555    62Ap     1.882441  
      25App    1.891279    63Ap     1.927441    26App    1.939906  
      64Ap     1.951766    65Ap     1.976060    66Ap     2.002126  
      67Ap     2.013167    27App    2.066013    68Ap     2.093371  
      69Ap     2.106353    70Ap     2.164670    71Ap     2.270228  
      72Ap     2.331726    73Ap     2.417975    28App    2.423634  
      74Ap     2.430941    75Ap     2.503226    76Ap     2.562343  
      29App    2.595259    77Ap     2.632525    30App    2.652805  
      31App    2.686294    32App    2.778285    78Ap     2.801752  
      33App    2.927555    34App    2.972890    79Ap     3.067782  
      35App    3.115648    80Ap     3.138346    81Ap     3.164901  
      82Ap     3.182353    83Ap     3.260031    84Ap     3.340047  
      85Ap     3.389734    86Ap     3.419718    87Ap     3.808931  
      88Ap     3.873305    36App    7.730003    89Ap     7.731912  
      90Ap     7.757920    91Ap     9.159085    37App   10.161398  
      92Ap    10.161516    38App   10.161883    93Ap    10.161888  
      94Ap    10.166635    39App   53.944392    95Ap    53.952160  
      96Ap    54.061081    97Ap   128.357100  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38742051151542

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388900263286359
    Two-Electron Energy =                 266.1084376304858665
    Total Energy =                       -243.3874205115154155


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.432236625737     1.985033855743     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13990  B =      0.00391  C =      0.00381 [cm^-1]
  Rotational constants: A =   4194.09085  B =    117.36267  C =    114.25324 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5104000282E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52205473252209   -2.43522e+02   1.33639e-02 
   @DF-RHF iter   1:  -243.66289847009051   -1.40844e-01   4.22592e-04 
   @DF-RHF iter   2:  -243.66383487720256   -9.36407e-04   7.48883e-05 DIIS
   @DF-RHF iter   3:  -243.66389861035850   -6.37332e-05   2.75948e-05 DIIS
   @DF-RHF iter   4:  -243.66390808483879   -9.47448e-06   7.09418e-06 DIIS
   @DF-RHF iter   5:  -243.66390904720322   -9.62364e-07   1.83078e-06 DIIS
   @DF-RHF iter   6:  -243.66390909894318   -5.17400e-08   6.80483e-07 DIIS
   @DF-RHF iter   7:  -243.66390910765526   -8.71208e-09   1.36103e-07 DIIS
   @DF-RHF iter   8:  -243.66390910800010   -3.44841e-10   5.53479e-08 DIIS
   @DF-RHF iter   9:  -243.66390910805748   -5.73834e-11   1.34292e-08 DIIS
   @DF-RHF iter  10:  -243.66390910806294   -5.45697e-12   5.29458e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789431     3Ap   -15.787258  
       4Ap   -11.595723     5Ap   -11.440116     6Ap    -1.535206  
       7Ap    -1.400468     8Ap    -1.387149     9Ap    -1.142973  
      10Ap    -1.041997    11Ap    -0.976964    12Ap    -0.938348  
      13Ap    -0.861701    14Ap    -0.858978     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727185  
       3App   -0.622280     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.085066    18Ap    -0.058763    19Ap    -0.054081  
       5App   -0.038493    20Ap    -0.033142    21Ap    -0.025512  
      22Ap    -0.011379     6App   -0.011221    23Ap    -0.008140  
      24Ap     0.002970     7App    0.017948    25Ap     0.028378  
      26Ap     0.040481     8App    0.047606    27Ap     0.050236  
      28Ap     0.060853     9App    0.061608    10App    0.071920  
      29Ap     0.074206    30Ap     0.092440    31Ap     0.098672  
      11App    0.100358    12App    0.118189    32Ap     0.119382  
      33Ap     0.121184    13App    0.123564    34Ap     0.131598  
      14App    0.139554    35Ap     0.140032    36Ap     0.151679  
      37Ap     0.153049    15App    0.165254    38Ap     0.166404  
      39Ap     0.171855    40Ap     0.173878    16App    0.184233  
      41Ap     0.190126    17App    0.191092    42Ap     0.204425  
      43Ap     0.216534    44Ap     0.220535    45Ap     0.226465  
      18App    0.228894    46Ap     0.240289    47Ap     0.253675  
      19App    0.257210    48Ap     0.258983    49Ap     0.274800  
      50Ap     0.284552    20App    0.285408    51Ap     0.300468  
      21App    0.309081    52Ap     0.316283    53Ap     0.325011  
      22App    0.329773    23App    0.338349    54Ap     0.344451  
      55Ap     0.353355    56Ap     0.362719    57Ap     0.370188  
      58Ap     0.381189    24App    0.382258    59Ap     0.396513  
      60Ap     0.408871    25App    0.414237    61Ap     0.416192  
      62Ap     0.418231    63Ap     0.428435    26App    0.440645  
      64Ap     0.445574    65Ap     0.449791    66Ap     0.456493  
      27App    0.476129    67Ap     0.490620    68Ap     0.513528  
      28App    0.523952    69Ap     0.525347    29App    0.538040  
      70Ap     0.561945    30App    0.562602    71Ap     0.570458  
      31App    0.587601    72Ap     0.594364    32App    0.604691  
      73Ap     0.614875    33App    0.616811    74Ap     0.618393  
      34App    0.629372    75Ap     0.633497    76Ap     0.646572  
      35App    0.654034    77Ap     0.655138    78Ap     0.684186  
      79Ap     0.693378    80Ap     0.707573    81Ap     0.717180  
      36App    0.737801    82Ap     0.752800    83Ap     0.761507  
      37App    0.763427    84Ap     0.768627    38App    0.787334  
      85Ap     0.792035    86Ap     0.811261    87Ap     0.833139  
      88Ap     0.864928    89Ap     0.884356    90Ap     0.900426  
      39App    0.927149    91Ap     0.936317    92Ap     0.951714  
      40App    0.961858    93Ap     0.969553    41App    0.981604  
      94Ap     0.982869    95Ap     1.011158    96Ap     1.018401  
      97Ap     1.042866    42App    1.055604    43App    1.065271  
      98Ap     1.072175    44App    1.089012    99Ap     1.103449  
      45App    1.112408   100Ap     1.131588   101Ap     1.151444  
      46App    1.168009   102Ap     1.183727   103Ap     1.203266  
      47App    1.204952    48App    1.241036   104Ap     1.255437  
     105Ap     1.283322    49App    1.287176   106Ap     1.304770  
     107Ap     1.337486    50App    1.368903   108Ap     1.369732  
     109Ap     1.379795   110Ap     1.411449   111Ap     1.438197  
     112Ap     1.463388   113Ap     1.491502    51App    1.505645  
     114Ap     1.518185    52App    1.554471   115Ap     1.569553  
     116Ap     1.598728   117Ap     1.619988   118Ap     1.633498  
      53App    1.639597   119Ap     1.672699    54App    1.679869  
      55App    1.714497   120Ap     1.731528   121Ap     1.842842  
      56App    1.849754    57App    1.860971   122Ap     1.866845  
      58App    1.872319    59App    1.873488   123Ap     1.873545  
     124Ap     1.876525    60App    1.882616    61App    1.893888  
     125Ap     1.901876   126Ap     1.918404   127Ap     1.931896  
     128Ap     1.941804   129Ap     1.961876    62App    1.980218  
     130Ap     1.988934   131Ap     1.992129   132Ap     2.003732  
     133Ap     2.042392   134Ap     2.107830    63App    2.174779  
      64App    2.207754   135Ap     2.208466    65App    2.212766  
     136Ap     2.217867   137Ap     2.260807   138Ap     2.270563  
     139Ap     2.302926   140Ap     2.384713   141Ap     2.409882  
     142Ap     2.455659   143Ap     2.531289    66App    2.550421  
      67App    2.602159   144Ap     2.633801    68App    2.689420  
     145Ap     2.757714   146Ap     2.800200   147Ap     2.831903  
      69App    2.883845   148Ap     2.883902   149Ap     2.915416  
     150Ap     2.931578   151Ap     2.974704    70App    2.991901  
      71App    3.003104   152Ap     3.031092   153Ap     3.044602  
     154Ap     3.055655    72App    3.064633    73App    3.138468  
      74App    3.158023   155Ap     3.158484    75App    3.186103  
     156Ap     3.205546   157Ap     3.237065   158Ap     3.274206  
      76App    3.281259   159Ap     3.283959    77App    3.295259  
      78App    3.299033   160Ap     3.312089    79App    3.325798  
     161Ap     3.335334    80App    3.353221   162Ap     3.366854  
     163Ap     3.419022   164Ap     3.429351   165Ap     3.463550  
      81App    3.486696    82App    3.521838   166Ap     3.549805  
     167Ap     3.567959   168Ap     3.587033    83App    3.590059  
      84App    3.629479   169Ap     3.638535    85App    3.657586  
     170Ap     3.663201   171Ap     3.695278    86App    3.735233  
     172Ap     3.746048   173Ap     3.800157    87App    3.822708  
     174Ap     3.876561    88App    3.901641   175Ap     3.929737  
      89App    3.932509   176Ap     3.942852    90App    4.018963  
     177Ap     4.032179    91App    4.042557   178Ap     4.052391  
     179Ap     4.095972   180Ap     4.113942    92App    4.124429  
     181Ap     4.137715    93App    4.179640    94App    4.206276  
     182Ap     4.206564    95App    4.215782   183Ap     4.231918  
      96App    4.238980   184Ap     4.239648   185Ap     4.275541  
      97App    4.288100   186Ap     4.311195    98App    4.345901  
     187Ap     4.355963    99App    4.387487   188Ap     4.428225  
     189Ap     4.431912   100App    4.454265   190Ap     4.468508  
     191Ap     4.505176   192Ap     4.531791   193Ap     4.564217  
     194Ap     4.577849   195Ap     4.604083   196Ap     4.628501  
     101App    4.670958   197Ap     4.713884   198Ap     4.821211  
     199Ap     4.870383   200Ap     4.917540   201Ap     4.941238  
     202Ap     4.946682   102App    4.969729   103App    4.980931  
     203Ap     4.993057   104App    5.014976   204Ap     5.027510  
     105App    5.041717   106App    5.076088   205Ap     5.109944  
     107App    5.142312   108App    5.201985   206Ap     5.246262  
     109App    5.270902   207Ap     5.271759   208Ap     5.335065  
     209Ap     5.385663   110App    5.393699   111App    5.399839  
     210Ap     5.456847   211Ap     5.497777   112App    5.515853  
     212Ap     5.555735   213Ap     5.566159   113App    5.571089  
     114App    5.610533   214Ap     5.633157   215Ap     5.674264  
     115App    5.744456   216Ap     5.776419   116App    5.795311  
     217Ap     5.819299   117App    5.851049   118App    5.866660  
     218Ap     5.885533   219Ap     5.940891   220Ap     5.986090  
     119App    6.012868   221Ap     6.035582   120App    6.085336  
     222Ap     6.107070   223Ap     6.148711   224Ap     6.173966  
     225Ap     6.320088   226Ap     6.441816   227Ap     6.600198  
     228Ap     6.737271   229Ap     6.816401   230Ap     6.969553  
     231Ap     7.049171   232Ap     7.129416   233Ap     7.165845  
     234Ap     7.318736   121App   10.037750   235Ap    10.043753  
     236Ap    10.090903   122App   10.095325   123App   10.095665  
     237Ap    10.095675   124App   10.097140   238Ap    10.099170  
     239Ap    10.107404   240Ap    10.120990   125App   12.573835  
     241Ap    12.574567   126App   12.580281   242Ap    12.593970  
     243Ap    12.631862   244Ap    16.924894   245Ap    24.412906  
     246Ap    24.735783   247Ap    34.020479   248Ap    34.075774  
     249Ap    34.527153   127App   84.028974   250Ap    84.034977  
     251Ap    84.087875   252Ap    88.104814   253Ap   288.908191  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390910806294

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988236087089035
    Two-Electron Energy =                 266.3918826163186395
    Total Energy =                       -243.6639091080629100



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 15:55:48 2019
Module time:
	user time   =      59.65 seconds =       0.99 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    4215.61 seconds =      70.26 minutes
	system time =      69.47 seconds =       1.16 minutes
	total time  =       1518 seconds =      25.30 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:55:48 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639091080629385 [Eh]
	 Singles Energy            =      -0.0000000000001105 [Eh]
	 Same-Spin Energy          =      -0.2392815707562876 [Eh]
	 Opposite-Spin Energy      =      -0.8067370666284969 [Eh]
	 Correlation Energy        =      -1.0460186373848952 [Eh]
	 Total Energy              =    -244.7099277454478283 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797605235854292 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680844799541962 [Eh]
	 SCS Correlation Energy    =      -1.0478450035397360 [Eh]
	 SCS Total Energy          =    -244.7117541116026871 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:55:52 2019
Module time:
	user time   =      13.37 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4228.99 seconds =      70.48 minutes
	system time =      69.96 seconds =       1.17 minutes
	total time  =       1522 seconds =      25.37 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70992774544783)

   ==> 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 g5
*** at Tue Mar 12 15:55:52 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            5.432236625737     1.985033855743     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13990  B =      0.00391  C =      0.00381 [cm^-1]
  Rotational constants: A =   4194.09085  B =    117.36267  C =    114.25324 [MHz]
  Nuclear repulsion =  286.301755022121824

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7788548549E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.39788870329664   -2.88398e+02   2.49339e-01 
   @DF-RHF iter   1:  -423.55266860961041   -1.35155e+02   2.50770e-01 
   @DF-RHF iter   2:  -415.54575808234063    8.00691e+00   2.04063e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -499.21315842849293   -8.36674e+01   1.33408e-01 DIIS
   @DF-RHF iter   4:  -455.06471193929968    4.41484e+01   9.76027e-02 DIIS
   @DF-RHF iter   5:  -516.44834973702405   -6.13836e+01   8.26317e-02 DIIS
   @DF-RHF iter   6:  -522.21470038935593   -5.76635e+00   5.57601e-02 DIIS
   @DF-RHF iter   7:  -539.77723167299894   -1.75625e+01   1.64231e-02 DIIS
   @DF-RHF iter   8:  -540.17031382695700   -3.93082e-01   4.98942e-03 DIIS
   @DF-RHF iter   9:  -540.20725226512968   -3.69384e-02   2.08600e-03 DIIS
   @DF-RHF iter  10:  -540.21471208702087   -7.45982e-03   9.91482e-04 DIIS
   @DF-RHF iter  11:  -540.21656328601944   -1.85120e-03   4.21603e-04 DIIS
   @DF-RHF iter  12:  -540.21699314078762   -4.29855e-04   1.03835e-04 DIIS
   @DF-RHF iter  13:  -540.21702361519874   -3.04744e-05   2.49662e-05 DIIS
   @DF-RHF iter  14:  -540.21702647034670   -2.85515e-06   9.79239e-06 DIIS
   @DF-RHF iter  15:  -540.21702681590079   -3.45554e-07   3.39232e-06 DIIS
   @DF-RHF iter  16:  -540.21702687487823   -5.89774e-08   8.60235e-07 DIIS
   @DF-RHF iter  17:  -540.21702687773256   -2.85434e-09   1.90183e-07 DIIS
   @DF-RHF iter  18:  -540.21702687788400   -1.51431e-10   5.76041e-08 DIIS
   @DF-RHF iter  19:  -540.21702687789593   -1.19371e-11   1.72358e-08 DIIS
   @DF-RHF iter  20:  -540.21702687789696   -1.02318e-12   4.44965e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.704028     2Ap   -15.691547     3Ap   -15.682016  
       4Ap   -11.501551     5Ap   -11.361713     6Ap    -7.543123  
       7Ap    -5.392316     8Ap    -5.391111     1App   -5.390985  
       9Ap    -2.085872    10Ap    -2.085493     2App   -2.085361  
       3App   -2.084115    11Ap    -2.084112    12Ap    -1.426579  
      13Ap    -1.292168    14Ap    -1.274657    15Ap    -1.043764  
      16Ap    -0.941456    17Ap    -0.880430    18Ap    -0.840397  
      19Ap    -0.770948    20Ap    -0.756052     4App   -0.733178  
      21Ap    -0.706255    22Ap    -0.688796     5App   -0.655953  
      23Ap    -0.640490     6App   -0.527414     7App   -0.494140  
      24Ap    -0.212171    25Ap    -0.208675     8App   -0.208190  

    Virtual:                                                              

      26Ap     0.079420     9App    0.104113    27Ap     0.112495  
      28Ap     0.138797    29Ap     0.157481    30Ap     0.173960  
      10App    0.195490    31Ap     0.203110    32Ap     0.227702  
      33Ap     0.281086    34Ap     0.318209    35Ap     0.414724  
      36Ap     0.420651    37Ap     0.464105    11App    0.558332  
      38Ap     0.570538    39Ap     0.591823    40Ap     0.611539  
      12App    0.629230    41Ap     0.641735    42Ap     0.658805  
      43Ap     0.687861    44Ap     0.718755    13App    0.720757  
      45Ap     0.737440    46Ap     0.776719    47Ap     0.781468  
      48Ap     0.782886    14App    0.784755    49Ap     0.786801  
      15App    0.786819    50Ap     0.793726    16App    0.806473  
      51Ap     0.828979    52Ap     0.830443    53Ap     0.865130  
      17App    0.911481    54Ap     0.933262    18App    0.942795  
      55Ap     0.964976    56Ap     1.008678    19App    1.025294  
      57Ap     1.036935    58Ap     1.064585    59Ap     1.199097  
      60Ap     1.217199    61Ap     1.294327    20App    1.310842  
      21App    1.381137    62Ap     1.397624    22App    1.407862  
      23App    1.478444    24App    1.498526    63Ap     1.505273  
      64Ap     1.529846    65Ap     1.606165    25App    1.701374  
      26App    1.761184    66Ap     1.838443    67Ap     1.892923  
      27App    1.940879    68Ap     1.972807    28App    1.983983  
      69Ap     2.019985    29App    2.042596    70Ap     2.048211  
      71Ap     2.070745    72Ap     2.103224    73Ap     2.109400  
      30App    2.157358    74Ap     2.193779    75Ap     2.204627  
      76Ap     2.260124    77Ap     2.369139    78Ap     2.426083  
      31App    2.513376    79Ap     2.518719    80Ap     2.530014  
      81Ap     2.597206    82Ap     2.659209    32App    2.696120  
      83Ap     2.730446    33App    2.751761    34App    2.784220  
      35App    2.874145    84Ap     2.889910    36App    3.023161  
      37App    3.073035    85Ap     3.158392    38App    3.204207  
      86Ap     3.229627    87Ap     3.262091    88Ap     3.287786  
      89Ap     3.357580    90Ap     3.443058    91Ap     3.491859  
      92Ap     3.516374    93Ap     3.911717    94Ap     3.971727  
      39App   19.320514    95Ap    19.324954    96Ap    19.386785  
      97Ap    56.548872  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21702687789696

   => Energetics <=

    Nuclear Repulsion Energy =            286.3017550221218244
    One-Electron Energy =               -1416.2674514642496888
    Two-Electron Energy =                 589.7486695642309087
    Total Energy =                       -540.2170268778969557


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.432236625737     1.985033855743     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13990  B =      0.00391  C =      0.00381 [cm^-1]
  Rotational constants: A =   4194.09085  B =    117.36267  C =    114.25324 [MHz]
  Nuclear repulsion =  286.301755022121824

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5104000282E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.35612313411036   -5.40356e+02   1.34221e-02 
   @DF-RHF iter   1:  -540.50893018004194   -1.52807e-01   4.52891e-04 
   @DF-RHF iter   2:  -540.51074196727313   -1.81179e-03   9.09113e-05 DIIS
   @DF-RHF iter   3:  -540.51090009634288   -1.58129e-04   3.63608e-05 DIIS
   @DF-RHF iter   4:  -540.51092062448083   -2.05281e-05   9.95455e-06 DIIS
   @DF-RHF iter   5:  -540.51092371495577   -3.09047e-06   2.78363e-06 DIIS
   @DF-RHF iter   6:  -540.51092390660267   -1.91647e-07   1.02543e-06 DIIS
   @DF-RHF iter   7:  -540.51092395033652   -4.37338e-08   2.43368e-07 DIIS
   @DF-RHF iter   8:  -540.51092395311093   -2.77441e-09   1.04550e-07 DIIS
   @DF-RHF iter   9:  -540.51092395346120   -3.50269e-10   2.28354e-08 DIIS
   @DF-RHF iter  10:  -540.51092395348292   -2.17142e-11   1.02685e-08 DIIS
   @DF-RHF iter  11:  -540.51092395348496   -2.04636e-12   2.14336e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.698224     2Ap   -15.688070     3Ap   -15.676877  
       4Ap   -11.495267     5Ap   -11.352875     6Ap    -7.569406  
       7Ap    -5.418062     8Ap    -5.417371     1App   -5.417286  
       9Ap    -2.112022    10Ap    -2.111787     2App   -2.111692  
       3App   -2.110914    11Ap    -2.110911    12Ap    -1.435397  
      13Ap    -1.301937    14Ap    -1.285105    15Ap    -1.049596  
      16Ap    -0.944420    17Ap    -0.876885    18Ap    -0.836913  
      19Ap    -0.766682    20Ap    -0.752750     4App   -0.730494  
      21Ap    -0.711750    22Ap    -0.701261     5App   -0.653146  
      23Ap    -0.638241     6App   -0.524721     7App   -0.491716  
      24Ap    -0.232522    25Ap    -0.229087     8App   -0.228657  

    Virtual:                                                              

      26Ap     0.004405    27Ap     0.031421    28Ap     0.050616  
      29Ap     0.073934    30Ap     0.076967     9App    0.079169  
      10App    0.091303    31Ap     0.098296    11App    0.104925  
      32Ap     0.114279    33Ap     0.120637    34Ap     0.134340  
      12App    0.142163    35Ap     0.145173    36Ap     0.148774  
      13App    0.152964    37Ap     0.184647    14App    0.186735  
      38Ap     0.191444    39Ap     0.198142    15App    0.199691  
      40Ap     0.205502    41Ap     0.222275    16App    0.227608  
      42Ap     0.242615    43Ap     0.247369    17App    0.249663  
      44Ap     0.255201    45Ap     0.260893    46Ap     0.265400  
      18App    0.267717    47Ap     0.280267    19App    0.285747  
      48Ap     0.291569    20App    0.292964    49Ap     0.303070  
      50Ap     0.312063    51Ap     0.319283    21App    0.319631  
      52Ap     0.325871    53Ap     0.339884    22App    0.340649  
      54Ap     0.341894    55Ap     0.360454    56Ap     0.370248  
      23App    0.381083    57Ap     0.389797    24App    0.402902  
      58Ap     0.404494    59Ap     0.409912    25App    0.413066  
      60Ap     0.420643    26App    0.428093    61Ap     0.441413  
      62Ap     0.449964    63Ap     0.460582    27App    0.461288  
      64Ap     0.466748    28App    0.473355    65Ap     0.474618  
      66Ap     0.498548    67Ap     0.499531    68Ap     0.507215  
      69Ap     0.513167    29App    0.513236    70Ap     0.516341  
      30App    0.530745    71Ap     0.532048    72Ap     0.547522  
      73Ap     0.550092    74Ap     0.574903    31App    0.577008  
      75Ap     0.606642    76Ap     0.610950    32App    0.618214  
      33App    0.621775    77Ap     0.622520    34App    0.624253  
      78Ap     0.630179    35App    0.639020    79Ap     0.642053  
      80Ap     0.662529    36App    0.667714    81Ap     0.671121  
      82Ap     0.705269    37App    0.707926    83Ap     0.716316  
      84Ap     0.738793    38App    0.745986    85Ap     0.780556  
      86Ap     0.800078    87Ap     0.809037    39App    0.824244  
      88Ap     0.844276    89Ap     0.850043    90Ap     0.860187  
      40App    0.861336    41App    0.883702    91Ap     0.884547  
      92Ap     0.888150    93Ap     0.916620    94Ap     0.934539  
      95Ap     0.960181    96Ap     0.988902    97Ap     1.006781  
      42App    1.018780    98Ap     1.037516    99Ap     1.046013  
      43App    1.054308   100Ap     1.075298    44App    1.084035  
     101Ap     1.092325   102Ap     1.105561   103Ap     1.127129  
     104Ap     1.140080    45App    1.149112    46App    1.158971  
     105Ap     1.170987    47App    1.183450    48App    1.211091  
     106Ap     1.223852   107Ap     1.235987   108Ap     1.264174  
      49App    1.266356    50App    1.283280   109Ap     1.284535  
      51App    1.284583   110Ap     1.286082    52App    1.292386  
     111Ap     1.293239    53App    1.300325   112Ap     1.312754  
     113Ap     1.317682    54App    1.336239   114Ap     1.375757  
      55App    1.380925   115Ap     1.387754   116Ap     1.410929  
     117Ap     1.439759    56App    1.465217   118Ap     1.467883  
     119Ap     1.471014   120Ap     1.512492   121Ap     1.537896  
     122Ap     1.569667    57App    1.597765   123Ap     1.598977  
     124Ap     1.603861    58App    1.603928   125Ap     1.622536  
      59App    1.654079   126Ap     1.667045   127Ap     1.674995  
     128Ap     1.706341   129Ap     1.722647   130Ap     1.725843  
      60App    1.728544   131Ap     1.770451    61App    1.781400  
      62App    1.807864   132Ap     1.820073    63App    1.927023  
     133Ap     1.928176    64App    1.933767   134Ap     1.936705  
      65App    1.949468   135Ap     1.968009    66App    1.987960  
     136Ap     2.000052   137Ap     2.024724   138Ap     2.040850  
      67App    2.079701   139Ap     2.081123   140Ap     2.091602  
     141Ap     2.105377   142Ap     2.141959   143Ap     2.208486  
      68App    2.267702   144Ap     2.349570   145Ap     2.398856  
     146Ap     2.482822   147Ap     2.507871   148Ap     2.553712  
     149Ap     2.630998    69App    2.650435    70App    2.701644  
     150Ap     2.729557    71App    2.786468   151Ap     2.854034  
     152Ap     2.895160   153Ap     2.926367    72App    2.971914  
     154Ap     2.986729   155Ap     3.020174   156Ap     3.020853  
     157Ap     3.073862    73App    3.078903    74App    3.098811  
     158Ap     3.126528   159Ap     3.141870   160Ap     3.156145  
      75App    3.164900    76App    3.227331    77App    3.247453  
     161Ap     3.255896    78App    3.285990   162Ap     3.299219  
     163Ap     3.336073   164Ap     3.371556    79App    3.380689  
     165Ap     3.382758    80App    3.391043    81App    3.397674  
     166Ap     3.409751    82App    3.424455   167Ap     3.430405  
      83App    3.454789   168Ap     3.462572   169Ap     3.515389  
     170Ap     3.526135   171Ap     3.563506    84App    3.572489  
      85App    3.617826   172Ap     3.643948    86App    3.644771  
      87App    3.645605   173Ap     3.645630    88App    3.647729  
     174Ap     3.653761   175Ap     3.656112   176Ap     3.664760  
     177Ap     3.681138   178Ap     3.692803    89App    3.693038  
      90App    3.721293   179Ap     3.740525    91App    3.748318  
     180Ap     3.761506   181Ap     3.792139    92App    3.836000  
     182Ap     3.846370   183Ap     3.892633    93App    3.919772  
     184Ap     3.967279    94App    3.996904   185Ap     4.022245  
     186Ap     4.038812    95App    4.043856    96App    4.112617  
     187Ap     4.133014    97App    4.142561   188Ap     4.148624  
     189Ap     4.198314    98App    4.225959   190Ap     4.228501  
      99App    4.272120   100App    4.300043   191Ap     4.303506  
     101App    4.321032   192Ap     4.323073   193Ap     4.337216  
     102App    4.340494   194Ap     4.375666   103App    4.387524  
     195Ap     4.419750   104App    4.443244   196Ap     4.451035  
     105App    4.481858   197Ap     4.524670   198Ap     4.526918  
     106App    4.543275   199Ap     4.567552   200Ap     4.600366  
     201Ap     4.631931   202Ap     4.661597   203Ap     4.678296  
     204Ap     4.701323   205Ap     4.724418   107App    4.760281  
     206Ap     4.816412   207Ap     4.867097   208Ap     4.914330  
     209Ap     4.972639   210Ap     5.008622   211Ap     5.032469  
     212Ap     5.058949   108App    5.071546   109App    5.078386  
     213Ap     5.094195   110App    5.109739   214Ap     5.124678  
     111App    5.139663   112App    5.183291   215Ap     5.213535  
     113App    5.238314   114App    5.295234   216Ap     5.343196  
     217Ap     5.362442   115App    5.363236   218Ap     5.438098  
     219Ap     5.477367   116App    5.493431   117App    5.495445  
     220Ap     5.552826   221Ap     5.594119   118App    5.614905  
     222Ap     5.653039   119App    5.658085   223Ap     5.662624  
     120App    5.706655   224Ap     5.724184   225Ap     5.772425  
     121App    5.844496   226Ap     5.871361   122App    5.895453  
     227Ap     5.918657   123App    5.940111   124App    5.964820  
     228Ap     5.976400   229Ap     6.046290   230Ap     6.089120  
     125App    6.118394   231Ap     6.136363   126App    6.184717  
     232Ap     6.202634   233Ap     6.246960   234Ap     6.273380  
     235Ap     6.422556   236Ap     6.543444   237Ap     6.702474  
     238Ap     6.834869   239Ap     6.920477   240Ap     7.075723  
     241Ap     7.150751   242Ap     7.228026   243Ap     7.268641  
     244Ap     7.420267   245Ap    24.512944   246Ap    24.823490  
     247Ap    34.116991   248Ap    34.180947   249Ap    34.628270  
     127App   35.393861   250Ap    35.398900   251Ap    35.443479  
     252Ap    43.642909   253Ap   118.847126  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51092395348496

   => Energetics <=

    Nuclear Repulsion Energy =            286.3017550221218244
    One-Electron Energy =               -1416.2612689448660603
    Two-Electron Energy =                 589.4485899692592739
    Total Energy =                       -540.5109239534849621



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:   256.6360      Y:    93.7793      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -265.8217      Y:   -96.6112      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.1857      Y:    -2.8319      Z:     0.0000     Total:     9.6123

  Dipole Moment: [D]
     X:   -23.3477      Y:    -7.1980      Z:     0.0000     Total:    24.4321


*** tstop() called on g5 at Tue Mar 12 15:56:13 2019
Module time:
	user time   =      63.86 seconds =       1.06 minutes
	system time =       0.86 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    4292.88 seconds =      71.55 minutes
	system time =      70.83 seconds =       1.18 minutes
	total time  =       1543 seconds =      25.72 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:56:13 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5109239534849621 [Eh]
	 Singles Energy            =      -0.0000000000000241 [Eh]
	 Same-Spin Energy          =      -0.4520602072804598 [Eh]
	 Opposite-Spin Energy      =      -1.1884443244069203 [Eh]
	 Correlation Energy        =      -1.6405045316874041 [Eh]
	 Total Energy              =    -542.1514284851723460 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1506867357601533 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4261331892883042 [Eh]
	 SCS Correlation Energy    =      -1.5768199250484816 [Eh]
	 SCS Total Energy          =    -542.0877438785333879 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:56:17 2019
Module time:
	user time   =      16.29 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4309.17 seconds =      71.82 minutes
	system time =      71.40 seconds =       1.19 minutes
	total time  =       1547 seconds =      25.78 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15142848517235)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045842852011        0.000000000000        0.000000000000
        2     -542.151428485172      -66.255987872122      -66.255987872122

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.8   -66.255988
Molecule: Setting geometry variable R to 3.900000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:56:18 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.532065405361     1.990883194052     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13963  B =      0.00379  C =      0.00369 [cm^-1]
  Rotational constants: A =   4186.14059  B =    113.62559  C =    110.70302 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7790496175E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96827028707975   -3.09683e+01   2.42616e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -160.26538740180752   -1.29297e+02   2.72081e-01 
   @DF-RHF iter   2:  -290.15715989508300   -1.29892e+02   1.56370e-01 DIIS
   @DF-RHF iter   3:  -295.16149666152262   -5.00434e+00   3.28289e-02 DIIS
   @DF-RHF iter   4:  -296.67597726499775   -1.51448e+00   8.12871e-03 DIIS
   @DF-RHF iter   5:  -296.72299052638806   -4.70133e-02   1.57773e-03 DIIS
   @DF-RHF iter   6:  -296.72586102502032   -2.87050e-03   1.41940e-04 DIIS
   @DF-RHF iter   7:  -296.72591714157375   -5.61166e-05   2.45428e-05 DIIS
   @DF-RHF iter   8:  -296.72592017092035   -3.02935e-06   5.51881e-06 DIIS
   @DF-RHF iter   9:  -296.72592027717758   -1.06257e-07   7.02323e-07 DIIS
   @DF-RHF iter  10:  -296.72592027907035   -1.89277e-09   2.06305e-07 DIIS
   @DF-RHF iter  11:  -296.72592027915374   -8.33893e-11   1.40062e-08 DIIS
   @DF-RHF iter  12:  -296.72592027915465   -9.09495e-13   2.04204e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435512     2Ap    -5.284022     3Ap    -5.283827  
       1App   -5.283805     4Ap    -1.977542     5Ap    -1.977484  
       2App   -1.977461     3App   -1.977256     6Ap    -1.977255  
       7Ap    -0.582501     4App   -0.104069     8Ap    -0.104036  
       9Ap    -0.103503  

    Virtual:                                                              

      10Ap     0.163965    11Ap     0.214415    12Ap     0.251390  
      13Ap     0.300654     5App    0.308019    14Ap     0.316800  
      15Ap     0.378032    16Ap     0.402787    17Ap     0.423418  
       6App    0.474108    18Ap     0.478034    19Ap     0.555234  
      20Ap     0.573017     7App    0.597857    21Ap     0.614982  
      22Ap     0.670240    23Ap     0.676616     8App    0.695126  
      24Ap     0.727722    25Ap     0.775199     9App    0.777105  
      26Ap     0.823092    10App    0.823492    27Ap     0.848724  
      28Ap     0.853491    29Ap     0.868825    11App    0.891140  
      30Ap     0.891147    12App    0.891315    31Ap     0.891867  
      32Ap     0.900424    13App    0.935528    33Ap     0.986567  
      34Ap     1.035647    35Ap     1.069338    36Ap     1.162900  
      37Ap     1.190560    38Ap     1.309472    39Ap     1.357391  
      14App    1.596847    40Ap     1.661079    41Ap     1.733291  
      42Ap     1.775619    43Ap     1.820740    44Ap     1.833154  
      45Ap     1.855282    46Ap     1.934799    15App    2.018566  
      47Ap     2.021929    16App    2.108086    48Ap     2.140877  
      17App    2.148956    49Ap     2.172013    18App    2.223888  
      50Ap     2.250483    19App    2.257617    51Ap     2.295218  
      20App    2.304844    52Ap     2.352593    21App    2.358159  
      53Ap     2.401116    54Ap     2.433582    55Ap     2.444679  
      22App    2.470687    56Ap     2.507731    23App    2.532123  
      57Ap     2.659315    58Ap     2.708934    59Ap     2.733837  
      24App    2.764651    60Ap     2.784287    25App    2.921471  
      61Ap     2.922316    26App    2.934941    62Ap     3.010871  
      63Ap     3.038794    64Ap     3.123751    27App    3.195234  
      65Ap     3.205337    66Ap     3.232253    67Ap     3.292000  
      68Ap     3.328179    69Ap     3.428151    70Ap     3.504800  
      28App    3.523252    71Ap     3.576163    72Ap     3.656914  
      73Ap     3.957263    29App    3.988456    30App    4.015374  
      31App    4.075251    32App    4.118050    33App    4.145093  
      34App    4.189438    35App    4.296391    74Ap     4.322442  
      75Ap     4.356665    36App    4.423847    76Ap     4.428344  
      37App    4.451343    77Ap     4.510613    78Ap     4.675589  
      79Ap     4.833101    80Ap     4.942904    81Ap     5.056245  
      82Ap     5.104185    38App    5.245122    83Ap     5.275931  
      84Ap     5.478905    85Ap     5.902102    86Ap     6.247120  
      87Ap     6.280754    88Ap     6.370851    89Ap     6.408728  
      39App   19.427466    90Ap    19.431005    91Ap    19.483720  
      92Ap    19.511776    93Ap    19.742200    94Ap    26.747569  
      95Ap    26.884686    96Ap    26.986243    97Ap    56.652854  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72592027915465

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3152901380834692
    Two-Electron Energy =                 228.5893698589288192
    Total Energy =                       -296.7259202791546500


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.532065405361     1.990883194052     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13963  B =      0.00379  C =      0.00369 [cm^-1]
  Rotational constants: A =   4186.14059  B =    113.62559  C =    110.70302 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5154474217E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73044592358980   -2.96730e+02   1.23729e-03 
   @DF-RHF iter   1:  -296.74247537927835   -1.20295e-02   1.62949e-04 
   @DF-RHF iter   2:  -296.74353002771960   -1.05465e-03   4.95925e-05 DIIS
   @DF-RHF iter   3:  -296.74366908324737   -1.39056e-04   9.54092e-06 DIIS
   @DF-RHF iter   4:  -296.74367204191407   -2.95867e-06   3.43238e-06 DIIS
   @DF-RHF iter   5:  -296.74367235688101   -3.14967e-07   6.52144e-07 DIIS
   @DF-RHF iter   6:  -296.74367238098677   -2.41058e-08   3.57410e-07 DIIS
   @DF-RHF iter   7:  -296.74367238421530   -3.22854e-09   5.84357e-08 DIIS
   @DF-RHF iter   8:  -296.74367238444955   -2.34252e-10   9.14776e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464859     1App   -5.313044     2Ap    -5.313043  
       3Ap    -5.313043     4Ap    -2.006943     2App   -2.006942  
       5Ap    -2.006942     3App   -2.006940     6Ap    -2.006940  
       7Ap    -0.607873     4App   -0.126256     8Ap    -0.126248  
       9Ap    -0.126218  

    Virtual:                                                              

      10Ap     0.112349    11Ap     0.142187    12Ap     0.171215  
       5App    0.182853    13Ap     0.184557    14Ap     0.192131  
      15Ap     0.200038     6App    0.200341    16Ap     0.218716  
      17Ap     0.228490    18Ap     0.249296     7App    0.257032  
      19Ap     0.270046     8App    0.279648    20Ap     0.282958  
      21Ap     0.299821    22Ap     0.304520    23Ap     0.312326  
       9App    0.323775    10App    0.327030    24Ap     0.339755  
      11App    0.345791    25Ap     0.348536    12App    0.354937  
      26Ap     0.358985    27Ap     0.364198    28Ap     0.371488  
      29Ap     0.378255    30Ap     0.392930    13App    0.408110  
      31Ap     0.412603    14App    0.413363    32Ap     0.417679  
      15App    0.421582    33Ap     0.436043    34Ap     0.452352  
      35Ap     0.458031    16App    0.460248    36Ap     0.470497  
      17App    0.478520    37Ap     0.482123    38Ap     0.487466  
      39Ap     0.503396    18App    0.517478    40Ap     0.527966  
      19App    0.532412    41Ap     0.539431    42Ap     0.552855  
      20App    0.553188    43Ap     0.558949    21App    0.573146  
      44Ap     0.578855    22App    0.579118    45Ap     0.584835  
      46Ap     0.595077    47Ap     0.617889    48Ap     0.630684  
      49Ap     0.643691    23App    0.646707    50Ap     0.650147  
      51Ap     0.658516    24App    0.666654    52Ap     0.675319  
      53Ap     0.683644    25App    0.711972    54Ap     0.714549  
      55Ap     0.718477    26App    0.719164    56Ap     0.719993  
      27App    0.726342    57Ap     0.730300    28App    0.738639  
      29App    0.743529    58Ap     0.748675    59Ap     0.768553  
      30App    0.768913    60Ap     0.778743    31App    0.792088  
      61Ap     0.796863    62Ap     0.813276    63Ap     0.820726  
      64Ap     0.827350    65Ap     0.847998    66Ap     0.865023  
      32App    0.869808    67Ap     0.877152    68Ap     0.882137  
      33App    0.906162    69Ap     0.929387    34App    0.935182  
      70Ap     0.965855    71Ap     0.987037    35App    0.992633  
      72Ap     1.009432    73Ap     1.031013    74Ap     1.031924  
      75Ap     1.060309    76Ap     1.099505    77Ap     1.114094  
      36App    1.125851    78Ap     1.143415    79Ap     1.194877  
      80Ap     1.247032    81Ap     1.307338    37App    1.321068  
      82Ap     1.347956    38App    1.380241    83Ap     1.381423  
      39App    1.387035    84Ap     1.387145    40App    1.387336  
      85Ap     1.391154    41App    1.392482    86Ap     1.401657  
      42App    1.409778    87Ap     1.418000    88Ap     1.431667  
      89Ap     1.434657    43App    1.456362    90Ap     1.464877  
      91Ap     1.483082    44App    1.488636    45App    1.490415  
      92Ap     1.497078    93Ap     1.513784    46App    1.526507  
      94Ap     1.543680    95Ap     1.574848    96Ap     1.580109  
      47App    1.589423    97Ap     1.596564    48App    1.612459  
      98Ap     1.629293    99Ap     1.645344    49App    1.650173  
     100Ap     1.652432    50App    1.678015   101Ap     1.688340  
     102Ap     1.691504    51App    1.698001   103Ap     1.706238  
     104Ap     1.708168    52App    1.708928   105Ap     1.733696  
      53App    1.750695   106Ap     1.752448   107Ap     1.767819  
      54App    1.797017   108Ap     1.805001   109Ap     1.813031  
     110Ap     1.829881   111Ap     1.862229   112Ap     1.884573  
      55App    1.889318   113Ap     1.890197   114Ap     1.911199  
      56App    1.937571   115Ap     1.941793    57App    2.020433  
     116Ap     2.020767    58App    2.029655   117Ap     2.030949  
      59App    2.037882   118Ap     2.057072   119Ap     2.073459  
     120Ap     2.106631   121Ap     2.138754    60App    2.154569  
     122Ap     2.170125   123Ap     2.216679    61App    2.225963  
     124Ap     2.252428    62App    2.261001   125Ap     2.370798  
     126Ap     2.407217    63App    2.457774   127Ap     2.468835  
      64App    2.476217   128Ap     2.495889   129Ap     2.550916  
     130Ap     2.583052   131Ap     2.593627    65App    2.679829  
     132Ap     2.690917    66App    2.760269   133Ap     2.789531  
     134Ap     2.867543   135Ap     2.948227   136Ap     2.978558  
     137Ap     3.131775   138Ap     3.185452   139Ap     3.189779  
     140Ap     3.310211   141Ap     3.341235   142Ap     3.546690  
     143Ap     3.591491    67App    3.708988   144Ap     3.737513  
      68App    3.749069   145Ap     3.749090    69App    3.749195  
     146Ap     3.751098    70App    3.751509   147Ap     3.760832  
      71App    3.786014   148Ap     3.786503    72App    3.830512  
      73App    3.907736   149Ap     3.919751    74App    3.926416  
      75App    3.941138    76App    3.971821   150Ap     3.986626  
      77App    4.011888   151Ap     4.017946    78App    4.101000  
      79App    4.106540   152Ap     4.111937   153Ap     4.127868  
     154Ap     4.146527   155Ap     4.212233   156Ap     4.233396  
      80App    4.258174   157Ap     4.281126   158Ap     4.305905  
      81App    4.321795   159Ap     4.324969   160Ap     4.396596  
      82App    4.403120    83App    4.443183   161Ap     4.454443  
      84App    4.471419   162Ap     4.485347   163Ap     4.527441  
      85App    4.559801   164Ap     4.574123   165Ap     4.629833  
     166Ap     4.662846    86App    4.669486    87App    4.673125  
     167Ap     4.678026    88App    4.702545   168Ap     4.729045  
      89App    4.731119   169Ap     4.748930    90App    4.771150  
      91App    4.776742   170Ap     4.785484   171Ap     4.804320  
     172Ap     4.819998   173Ap     4.858809    92App    4.864143  
      93App    4.871861   174Ap     4.875019    94App    4.910744  
      95App    4.915542   175Ap     4.920233   176Ap     4.935640  
      96App    4.936563   177Ap     4.952427    97App    4.952903  
      98App    4.962775   178Ap     4.963713   179Ap     4.984845  
      99App    4.994744   180Ap     5.007407   181Ap     5.040307  
     182Ap     5.059477   100App    5.094899   183Ap     5.097390  
     184Ap     5.122922   101App    5.126955   185Ap     5.164728  
     102App    5.201249   186Ap     5.204114   187Ap     5.256844  
     188Ap     5.263814   103App    5.309393   189Ap     5.318531  
     190Ap     5.355054   191Ap     5.396825   192Ap     5.464296  
     193Ap     5.489628   104App    5.516952   194Ap     5.523158  
     195Ap     5.565339   196Ap     5.594256   197Ap     5.639030  
     198Ap     5.705321   199Ap     5.813237   200Ap     5.864957  
     201Ap     5.888986   202Ap     5.953014   203Ap     5.961033  
     105App    6.003168   204Ap     6.102758   106App    6.117544  
     205Ap     6.229914   206Ap     6.244446   107App    6.261352  
     108App    6.346621   207Ap     6.383194   109App    6.403322  
     110App    6.487364   208Ap     6.503701   111App    6.504668  
     112App    6.547388   209Ap     6.586756   113App    6.633252  
     210Ap     6.651075   114App    6.789493   211Ap     6.795365  
     212Ap     6.824020   115App    6.825287   213Ap     6.964936  
     214Ap     7.006413   116App    7.091010   215Ap     7.147792  
     216Ap     7.168799   117App    7.235268   118App    7.328924  
     217Ap     7.337044   119App    7.371266   120App    7.414505  
     121App    7.449870   122App    7.455496   218Ap     7.490101  
     123App    7.550832   124App    7.599052   219Ap     7.627408  
     220Ap     7.704266   125App    7.781154   221Ap     7.869853  
     126App    7.925211   222Ap     7.958913   223Ap     7.987271  
     224Ap     8.087766   225Ap     8.131372   226Ap     8.211328  
     227Ap     8.366797   228Ap     8.408651   229Ap     8.718523  
     230Ap     8.752722   231Ap     8.867652   232Ap     8.885662  
     233Ap     8.971745   234Ap     9.463417   235Ap     9.504178  
     236Ap     9.545423   237Ap     9.619503   238Ap     9.844485  
     239Ap     9.868653   240Ap    11.510341   241Ap    11.701585  
     242Ap    14.973714   243Ap    15.026037   244Ap    15.381963  
     127App   35.497875   245Ap    35.502866   246Ap    35.545940  
     247Ap    43.741489   248Ap    67.402111   249Ap    67.590200  
     250Ap    94.726318   251Ap    94.803910   252Ap    95.267163  
     253Ap   118.950176  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74367238444955

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6367648847578948
    Two-Electron Energy =                 227.8930925003083416
    Total Energy =                       -296.7436723844495532



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:   261.3522      Y:    94.0556      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -271.8086      Y:   -97.8186      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.4563      Y:    -3.7630      Z:     0.0000     Total:    11.1128

  Dipole Moment: [D]
     X:   -26.5774      Y:    -9.5645      Z:     0.0000     Total:    28.2460


*** tstop() called on g5 at Tue Mar 12 15:56:36 2019
Module time:
	user time   =      54.87 seconds =       0.91 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4364.79 seconds =      72.75 minutes
	system time =      71.98 seconds =       1.20 minutes
	total time  =       1566 seconds =      26.10 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:56:36 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436723844495532 [Eh]
	 Singles Energy            =      -0.0000000000002574 [Eh]
	 Same-Spin Energy          =      -0.2117280413205334 [Eh]
	 Opposite-Spin Energy      =      -0.3804245823351202 [Eh]
	 Correlation Energy        =      -0.5921526236559109 [Eh]
	 Total Energy              =    -297.3358250081054734 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705760137735111 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4565094988021443 [Eh]
	 SCS Correlation Energy    =      -0.5270855125759127 [Eh]
	 SCS Total Energy          =    -297.2707578970254758 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:56:40 2019
Module time:
	user time   =      11.70 seconds =       0.20 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4376.49 seconds =      72.94 minutes
	system time =      72.36 seconds =       1.21 minutes
	total time  =       1570 seconds =      26.17 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33582500810547)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:56:40 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.532065405361     1.990883194052     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13963  B =      0.00379  C =      0.00369 [cm^-1]
  Rotational constants: A =   4186.14059  B =    113.62559  C =    110.70302 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7790496175E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127040411903   -2.41091e+02   8.26425e-02 
   @DF-RHF iter   1:  -243.22960224538093   -2.13833e+00   1.06029e-02 
   @DF-RHF iter   2:  -243.36107456654980   -1.31472e-01   4.30375e-03 DIIS
   @DF-RHF iter   3:  -243.38497314883239   -2.38986e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38724127084328   -2.26812e-03   2.56588e-04 DIIS
   @DF-RHF iter   5:  -243.38739143771048   -1.50167e-04   9.44734e-05 DIIS
   @DF-RHF iter   6:  -243.38741640887170   -2.49712e-05   2.13373e-05 DIIS
   @DF-RHF iter   7:  -243.38741765922992   -1.25036e-06   5.96253e-06 DIIS
   @DF-RHF iter   8:  -243.38741774790321   -8.86733e-08   1.60226e-06 DIIS
   @DF-RHF iter   9:  -243.38741775455009   -6.64687e-09   4.50719e-07 DIIS
   @DF-RHF iter  10:  -243.38741775513307   -5.82986e-10   1.58384e-07 DIIS
   @DF-RHF iter  11:  -243.38741775519870   -6.56257e-11   4.40357e-08 DIIS
   @DF-RHF iter  12:  -243.38741775520515   -6.45173e-12   1.71305e-08 DIIS
   @DF-RHF iter  13:  -243.38741775520654   -1.39266e-12   6.05199e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793841     2Ap   -15.792119     3Ap   -15.791978  
       4Ap   -11.601079     5Ap   -11.447496     6Ap    -1.525461  
       7Ap    -1.389838     8Ap    -1.375724     9Ap    -1.136076  
      10Ap    -1.037861    11Ap    -0.979944    12Ap    -0.940645  
      13Ap    -0.865169    14Ap    -0.861586     1App   -0.827971  
      15Ap    -0.801284     2App   -0.746794    16Ap    -0.727889  
       3App   -0.623847     4App   -0.594413  

    Virtual:                                                              

      17Ap    -0.021083     5App    0.006779    18Ap     0.013667  
      19Ap     0.028047    20Ap     0.046073    21Ap     0.073827  
      22Ap     0.089240    23Ap     0.114902     6App    0.116607  
      24Ap     0.118746    25Ap     0.162256     7App    0.164359  
      26Ap     0.184386    27Ap     0.190943    28Ap     0.227152  
      29Ap     0.314604    30Ap     0.326242    31Ap     0.368825  
       8App    0.470428    32Ap     0.496868    33Ap     0.519506  
       9App    0.533820    34Ap     0.545143    35Ap     0.565121  
      36Ap     0.575953    37Ap     0.696970    38Ap     0.701502  
      10App    0.723508    39Ap     0.724680    40Ap     0.742741  
      41Ap     0.775943    42Ap     0.786289    11App    0.817742  
      12App    0.839295    43Ap     0.856805    44Ap     0.878449  
      45Ap     0.910859    13App    0.927056    46Ap     0.933740  
      47Ap     0.945709    14App    0.979735    48Ap     0.980026  
      15App    0.982081    49Ap     0.982097    50Ap     0.993167  
      16App    1.083270    51Ap     1.085930    52Ap     1.097166  
      53Ap     1.108110    54Ap     1.138007    55Ap     1.195048  
      17App    1.219655    18App    1.288374    56Ap     1.297786  
      19App    1.300203    20App    1.378071    21App    1.397815  
      57Ap     1.404885    58Ap     1.433854    59Ap     1.515162  
      22App    1.618360    23App    1.666594    60Ap     1.743906  
      61Ap     1.786695    24App    1.849555    62Ap     1.882419  
      25App    1.891278    63Ap     1.927406    26App    1.939906  
      64Ap     1.951751    65Ap     1.976016    66Ap     2.001881  
      67Ap     2.013095    27App    2.066013    68Ap     2.093337  
      69Ap     2.106340    70Ap     2.164619    71Ap     2.270097  
      72Ap     2.331521    73Ap     2.417462    28App    2.423634  
      74Ap     2.430908    75Ap     2.502723    76Ap     2.562161  
      29App    2.595258    77Ap     2.632022    30App    2.652803  
      31App    2.686292    32App    2.778284    78Ap     2.801700  
      33App    2.927553    34App    2.972889    79Ap     3.067739  
      35App    3.115648    80Ap     3.138323    81Ap     3.164839  
      82Ap     3.182327    83Ap     3.259597    84Ap     3.339643  
      85Ap     3.389070    86Ap     3.419631    87Ap     3.808858  
      88Ap     3.873182    36App    7.731819    89Ap     7.733272  
      90Ap     7.755597    91Ap     9.158148    37App   10.163253  
      92Ap    10.163308    38App   10.163710    93Ap    10.163711  
      94Ap    10.166850    39App   53.946210    95Ap    53.952165  
      96Ap    54.045083    97Ap   128.353227  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741775520654

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388681843740869
    Two-Electron Energy =                 266.1084185448402195
    Total Energy =                       -243.3874177552065134


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.532065405361     1.990883194052     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13963  B =      0.00379  C =      0.00369 [cm^-1]
  Rotational constants: A =   4186.14059  B =    113.62559  C =    110.70302 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5154474217E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52207561659287   -2.43522e+02   1.33626e-02 
   @DF-RHF iter   1:  -243.66289794694438   -1.40822e-01   4.22567e-04 
   @DF-RHF iter   2:  -243.66383434927974   -9.36402e-04   7.48837e-05 DIIS
   @DF-RHF iter   3:  -243.66389808286544   -6.37336e-05   2.75938e-05 DIIS
   @DF-RHF iter   4:  -243.66390755692072   -9.47406e-06   7.09447e-06 DIIS
   @DF-RHF iter   5:  -243.66390851930882   -9.62388e-07   1.83097e-06 DIIS
   @DF-RHF iter   6:  -243.66390857105208   -5.17433e-08   6.80465e-07 DIIS
   @DF-RHF iter   7:  -243.66390857976324   -8.71117e-09   1.36089e-07 DIIS
   @DF-RHF iter   8:  -243.66390858010840   -3.45153e-10   5.53383e-08 DIIS
   @DF-RHF iter   9:  -243.66390858016587   -5.74687e-11   1.33839e-08 DIIS
   @DF-RHF iter  10:  -243.66390858017095   -5.08749e-12   5.26073e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789431     3Ap   -15.787257  
       4Ap   -11.595723     5Ap   -11.440115     6Ap    -1.535206  
       7Ap    -1.400468     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938348  
      13Ap    -0.861701    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745550    16Ap    -0.727185  
       3App   -0.622280     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.085095    18Ap    -0.058761    19Ap    -0.053774  
       5App   -0.037662    20Ap    -0.032991    21Ap    -0.025082  
      22Ap    -0.011410     6App   -0.011339    23Ap    -0.008156  
      24Ap     0.002459     7App    0.017883    25Ap     0.027643  
      26Ap     0.040189     8App    0.047588    27Ap     0.049881  
      28Ap     0.060654     9App    0.061505    10App    0.071985  
      29Ap     0.074054    30Ap     0.092903    31Ap     0.098797  
      11App    0.101467    12App    0.118207    32Ap     0.119099  
      33Ap     0.121323    13App    0.123517    34Ap     0.131712  
      14App    0.139597    35Ap     0.140126    36Ap     0.150822  
      37Ap     0.152947    15App    0.163763    38Ap     0.165979  
      39Ap     0.171224    40Ap     0.173080    16App    0.183674  
      41Ap     0.187159    17App    0.190637    42Ap     0.204012  
      43Ap     0.216188    44Ap     0.220689    45Ap     0.225970  
      18App    0.228423    46Ap     0.240179    47Ap     0.252759  
      19App    0.257065    48Ap     0.258705    49Ap     0.274741  
      50Ap     0.283651    20App    0.284413    51Ap     0.300317  
      21App    0.308505    52Ap     0.316255    53Ap     0.324793  
      22App    0.329718    23App    0.338038    54Ap     0.343210  
      55Ap     0.352597    56Ap     0.361808    57Ap     0.369541  
      58Ap     0.379863    24App    0.381847    59Ap     0.395340  
      60Ap     0.407462    25App    0.413524    61Ap     0.415150  
      62Ap     0.417826    63Ap     0.428342    26App    0.440546  
      64Ap     0.442506    65Ap     0.449169    66Ap     0.456586  
      27App    0.475717    67Ap     0.488932    68Ap     0.513803  
      28App    0.522565    69Ap     0.525335    29App    0.537966  
      70Ap     0.561871    30App    0.562119    71Ap     0.570215  
      31App    0.588336    72Ap     0.595770    32App    0.606566  
      73Ap     0.615739    33App    0.618153    74Ap     0.619243  
      34App    0.629446    75Ap     0.633606    76Ap     0.645638  
      77Ap     0.652809    35App    0.653761    78Ap     0.679479  
      79Ap     0.692434    80Ap     0.706724    81Ap     0.715612  
      36App    0.737779    82Ap     0.752459    83Ap     0.761301  
      37App    0.762803    84Ap     0.768462    38App    0.786999  
      85Ap     0.791768    86Ap     0.810446    87Ap     0.831958  
      88Ap     0.864501    89Ap     0.883560    90Ap     0.897178  
      39App    0.927128    91Ap     0.934505    92Ap     0.951265  
      40App    0.961773    93Ap     0.967669    41App    0.981487  
      94Ap     0.981795    95Ap     1.010118    96Ap     1.018003  
      97Ap     1.040938    42App    1.055519    43App    1.065263  
      98Ap     1.071758    44App    1.088980    99Ap     1.102936  
      45App    1.112272   100Ap     1.131545   101Ap     1.148045  
      46App    1.167662   102Ap     1.181884   103Ap     1.202625  
      47App    1.204884    48App    1.240762   104Ap     1.249752  
     105Ap     1.283216    49App    1.286928   106Ap     1.303619  
     107Ap     1.337490    50App    1.368644   108Ap     1.369217  
     109Ap     1.379593   110Ap     1.410779   111Ap     1.437651  
     112Ap     1.463127   113Ap     1.491481    51App    1.505539  
     114Ap     1.517555    52App    1.553955   115Ap     1.569436  
     116Ap     1.598713   117Ap     1.619993   118Ap     1.633442  
      53App    1.639573   119Ap     1.671907    54App    1.679664  
      55App    1.714359   120Ap     1.731498   121Ap     1.843885  
      56App    1.849801    57App    1.862793   122Ap     1.867662  
      58App    1.873950    59App    1.875211   123Ap     1.875250  
     124Ap     1.877247    60App    1.881847    61App    1.893320  
     125Ap     1.898003   126Ap     1.914496   127Ap     1.931632  
     128Ap     1.941326   129Ap     1.958205    62App    1.979944  
     130Ap     1.988528   131Ap     1.991748   132Ap     2.003001  
     133Ap     2.041623   134Ap     2.107285    63App    2.174746  
      64App    2.209504   135Ap     2.210006    65App    2.214452  
     136Ap     2.218513   137Ap     2.258716   138Ap     2.266889  
     139Ap     2.300837   140Ap     2.384228   141Ap     2.409396  
     142Ap     2.454644   143Ap     2.530949    66App    2.549931  
      67App    2.602060   144Ap     2.632582    68App    2.689351  
     145Ap     2.756570   146Ap     2.799907   147Ap     2.831062  
     148Ap     2.883142    69App    2.883822   149Ap     2.914320  
     150Ap     2.930814   151Ap     2.974586    70App    2.991895  
      71App    3.002937   152Ap     3.030949   153Ap     3.044403  
     154Ap     3.055481    72App    3.064572    73App    3.138401  
      74App    3.158009   155Ap     3.158363    75App    3.186079  
     156Ap     3.205150   157Ap     3.236258   158Ap     3.273927  
      76App    3.281239   159Ap     3.283906    77App    3.295152  
      78App    3.299029   160Ap     3.309638    79App    3.325759  
     161Ap     3.334353    80App    3.352967   162Ap     3.366303  
     163Ap     3.418757   164Ap     3.428993   165Ap     3.463488  
      81App    3.486690    82App    3.521794   166Ap     3.549652  
     167Ap     3.567468   168Ap     3.586995    83App    3.590026  
      84App    3.629409   169Ap     3.638456    85App    3.657528  
     170Ap     3.663085   171Ap     3.694972    86App    3.735227  
     172Ap     3.745962   173Ap     3.799904    87App    3.822667  
     174Ap     3.876479    88App    3.901616   175Ap     3.929704  
      89App    3.932469   176Ap     3.942744    90App    4.018874  
     177Ap     4.032068    91App    4.042543   178Ap     4.052306  
     179Ap     4.095191   180Ap     4.111863    92App    4.124423  
     181Ap     4.135626    93App    4.179598    94App    4.206273  
     182Ap     4.206352    95App    4.215709   183Ap     4.231568  
     184Ap     4.238393    96App    4.238977   185Ap     4.274768  
      97App    4.288045   186Ap     4.310692    98App    4.345742  
     187Ap     4.355936    99App    4.387406   188Ap     4.428114  
     189Ap     4.431825   100App    4.454214   190Ap     4.468090  
     191Ap     4.505088   192Ap     4.531582   193Ap     4.563872  
     194Ap     4.577590   195Ap     4.604054   196Ap     4.628125  
     101App    4.670941   197Ap     4.713605   198Ap     4.821159  
     199Ap     4.870079   200Ap     4.917487   201Ap     4.941138  
     202Ap     4.946388   102App    4.969058   103App    4.980918  
     203Ap     4.992863   104App    5.014889   204Ap     5.027389  
     105App    5.041547   106App    5.075689   205Ap     5.109808  
     107App    5.142244   108App    5.201974   206Ap     5.245975  
     109App    5.270876   207Ap     5.271644   208Ap     5.334939  
     209Ap     5.385576   110App    5.393606   111App    5.399753  
     210Ap     5.456673   211Ap     5.497526   112App    5.515847  
     212Ap     5.555603   213Ap     5.566127   113App    5.571081  
     114App    5.610479   214Ap     5.633077   215Ap     5.674074  
     115App    5.744413   216Ap     5.775957   116App    5.795273  
     217Ap     5.819180   117App    5.851023   118App    5.866650  
     218Ap     5.885395   219Ap     5.940871   220Ap     5.986045  
     119App    6.012866   221Ap     6.035404   120App    6.085315  
     222Ap     6.106859   223Ap     6.148575   224Ap     6.173507  
     225Ap     6.319528   226Ap     6.441750   227Ap     6.600032  
     228Ap     6.736955   229Ap     6.815994   230Ap     6.969406  
     231Ap     7.048837   232Ap     7.128996   233Ap     7.165430  
     234Ap     7.318699   121App   10.039184   235Ap    10.045062  
     236Ap    10.091270   122App   10.097142   123App   10.097487  
     237Ap    10.097494   124App   10.098457   238Ap    10.099566  
     239Ap    10.106221   240Ap    10.121159   125App   12.575631  
     241Ap    12.576159   126App   12.582048   242Ap    12.593534  
     243Ap    12.628755   244Ap    16.920638   245Ap    24.412613  
     246Ap    24.735617   247Ap    34.019710   248Ap    34.075092  
     249Ap    34.525628   127App   84.030419   250Ap    84.036318  
     251Ap    84.086975   252Ap    88.099467   253Ap   288.904786  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390858017095

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988292046487004
    Two-Electron Energy =                 266.3918887401503639
    Total Energy =                       -243.6639085801709825



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 15:57:02 2019
Module time:
	user time   =      59.67 seconds =       0.99 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    4436.19 seconds =      73.94 minutes
	system time =      73.10 seconds =       1.22 minutes
	total time  =       1592 seconds =      26.53 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:57:02 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639085801709541 [Eh]
	 Singles Energy            =      -0.0000000000001105 [Eh]
	 Same-Spin Energy          =      -0.2392799175414001 [Eh]
	 Opposite-Spin Energy      =      -0.8067308606686384 [Eh]
	 Correlation Energy        =      -1.0460107782101491 [Eh]
	 Total Energy              =    -244.7099193583811143 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797599725138000 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680770328023660 [Eh]
	 SCS Correlation Energy    =      -1.0478370053162767 [Eh]
	 SCS Total Energy          =    -244.7117455854872219 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:57:06 2019
Module time:
	user time   =      13.16 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4449.35 seconds =      74.16 minutes
	system time =      73.56 seconds =       1.23 minutes
	total time  =       1596 seconds =      26.60 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70991935838111)

   ==> 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 g5
*** at Tue Mar 12 15:57:06 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.532065405361     1.990883194052     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13963  B =      0.00379  C =      0.00369 [cm^-1]
  Rotational constants: A =   4186.14059  B =    113.62559  C =    110.70302 [MHz]
  Nuclear repulsion =  284.750814393941482

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7790496175E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41419822891817   -2.88414e+02   2.53577e-01 
   @DF-RHF iter   1:  -423.10650985095833   -1.34692e+02   2.48968e-01 
   @DF-RHF iter   2:  -415.31069428698271    7.79582e+00   2.05670e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -500.84097061452286   -8.55303e+01   1.25784e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -436.00416334859796    6.48368e+01   9.69001e-02 DIIS
   @DF-RHF iter   5:  -397.06523938726230    3.89389e+01   1.45610e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -514.94078611154475   -1.17876e+02   8.65794e-02 DIIS
   @DF-RHF iter   7:  -520.69858604158833   -5.75780e+00   6.33576e-02 DIIS
   @DF-RHF iter   8:  -531.47425202265185   -1.07757e+01   3.63998e-02 DIIS
   @DF-RHF iter   9:  -540.10551319241245   -8.63126e+00   7.73206e-03 DIIS
   @DF-RHF iter  10:  -540.20048469688049   -9.49715e-02   2.90938e-03 DIIS
   @DF-RHF iter  11:  -540.21185119924280   -1.13665e-02   9.73070e-04 DIIS
   @DF-RHF iter  12:  -540.21388332136394   -2.03212e-03   5.04796e-04 DIIS
   @DF-RHF iter  13:  -540.21436061736551   -4.77296e-04   2.82437e-04 DIIS
   @DF-RHF iter  14:  -540.21459136718704   -2.30750e-04   5.00325e-05 DIIS
   @DF-RHF iter  15:  -540.21459910179840   -7.73461e-06   1.97260e-05 DIIS
   @DF-RHF iter  16:  -540.21460014472450   -1.04293e-06   3.93637e-06 DIIS
   @DF-RHF iter  17:  -540.21460022730446   -8.25800e-08   1.33969e-06 DIIS
   @DF-RHF iter  18:  -540.21460023392490   -6.62044e-09   4.81532e-07 DIIS
   @DF-RHF iter  19:  -540.21460023440977   -4.84874e-10   1.39106e-07 DIIS
   @DF-RHF iter  20:  -540.21460023446923   -5.94582e-11   5.28285e-08 DIIS
   @DF-RHF iter  21:  -540.21460023447980   -1.05729e-11   1.77213e-08 DIIS
   @DF-RHF iter  22:  -540.21460023448003   -2.27374e-13   5.05845e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.705860     2Ap   -15.693719     3Ap   -15.684811  
       4Ap   -11.503769     5Ap   -11.363208     6Ap    -7.540278  
       7Ap    -5.389420     8Ap    -5.388288     1App   -5.388177  
       9Ap    -2.082969    10Ap    -2.082611     2App   -2.082495  
       3App   -2.081326    11Ap    -2.081323    12Ap    -1.428743  
      13Ap    -1.294186    14Ap    -1.277060    15Ap    -1.045565  
      16Ap    -0.943508    17Ap    -0.882614    18Ap    -0.842646  
      19Ap    -0.772877    20Ap    -0.758691     4App   -0.735095  
      21Ap    -0.708205    22Ap    -0.686104     5App   -0.657740  
      23Ap    -0.642038     6App   -0.529508     7App   -0.496387  
      24Ap    -0.209379    25Ap    -0.206086     8App   -0.205641  

    Virtual:                                                              

      26Ap     0.077809     9App    0.102025    27Ap     0.110923  
      28Ap     0.136402    29Ap     0.155457    30Ap     0.171728  
      10App    0.194180    31Ap     0.201348    32Ap     0.224633  
      33Ap     0.278935    34Ap     0.316145    35Ap     0.412473  
      36Ap     0.418650    37Ap     0.462128    11App    0.556787  
      38Ap     0.570921    39Ap     0.589921    40Ap     0.609736  
      12App    0.627262    41Ap     0.639757    42Ap     0.656878  
      43Ap     0.684750    44Ap     0.721051    13App    0.723194  
      45Ap     0.735344    46Ap     0.778468    47Ap     0.781353  
      48Ap     0.785648    14App    0.787426    49Ap     0.789402  
      15App    0.789417    50Ap     0.792379    16App    0.805066  
      51Ap     0.826043    52Ap     0.828862    53Ap     0.863374  
      17App    0.909595    54Ap     0.928447    18App    0.940319  
      55Ap     0.962315    56Ap     1.003492    19App    1.023227  
      57Ap     1.034834    58Ap     1.055934    59Ap     1.196786  
      60Ap     1.214482    61Ap     1.292156    20App    1.309117  
      21App    1.379389    62Ap     1.395198    22App    1.405019  
      23App    1.476145    24App    1.496237    63Ap     1.503055  
      64Ap     1.527745    65Ap     1.604389    25App    1.700001  
      26App    1.759297    66Ap     1.836537    67Ap     1.889858  
      27App    1.939105    68Ap     1.971060    28App    1.982117  
      69Ap     2.018176    29App    2.040101    70Ap     2.046120  
      71Ap     2.068788    72Ap     2.101183    73Ap     2.106678  
      30App    2.155587    74Ap     2.191474    75Ap     2.202497  
      76Ap     2.258091    77Ap     2.366848    78Ap     2.424041  
      31App    2.511728    79Ap     2.516962    80Ap     2.526711  
      81Ap     2.594766    82Ap     2.656973    32App    2.693865  
      83Ap     2.727690    33App    2.749623    34App    2.781930  
      35App    2.872140    84Ap     2.888236    36App    3.021128  
      37App    3.070782    85Ap     3.156648    38App    3.202551  
      86Ap     3.227862    87Ap     3.259992    88Ap     3.285187  
      89Ap     3.355029    90Ap     3.440494    91Ap     3.488432  
      92Ap     3.514253    93Ap     3.909295    94Ap     3.969359  
      39App   19.323292    95Ap    19.326689    96Ap    19.379489  
      97Ap    56.548093  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21460023448003

   => Energetics <=

    Nuclear Repulsion Energy =            284.7508143939414822
    One-Electron Energy =               -1413.1501746969715896
    Two-Electron Energy =                 588.1847600685500765
    Total Energy =                       -540.2146002344800308


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.532065405361     1.990883194052     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13963  B =      0.00379  C =      0.00369 [cm^-1]
  Rotational constants: A =   4186.14059  B =    113.62559  C =    110.70302 [MHz]
  Nuclear repulsion =  284.750814393941482

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5154474217E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.35371404629632   -5.40354e+02   1.34214e-02 
   @DF-RHF iter   1:  -540.50679472463003   -1.53081e-01   4.53695e-04 
   @DF-RHF iter   2:  -540.50862872714777   -1.83400e-03   9.12535e-05 DIIS
   @DF-RHF iter   3:  -540.50878829870851   -1.59572e-04   3.63983e-05 DIIS
   @DF-RHF iter   4:  -540.50880872701919   -2.04283e-05   9.91075e-06 DIIS
   @DF-RHF iter   5:  -540.50881168409956   -2.95708e-06   2.69070e-06 DIIS
   @DF-RHF iter   6:  -540.50881185201649   -1.67917e-07   9.68242e-07 DIIS
   @DF-RHF iter   7:  -540.50881188868641   -3.66699e-08   2.30205e-07 DIIS
   @DF-RHF iter   8:  -540.50881189116217   -2.47576e-09   1.00854e-07 DIIS
   @DF-RHF iter   9:  -540.50881189149982   -3.37650e-10   2.22359e-08 DIIS
   @DF-RHF iter  10:  -540.50881189152074   -2.09184e-11   1.00638e-08 DIIS
   @DF-RHF iter  11:  -540.50881189152358   -2.84217e-12   2.06575e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.699921     2Ap   -15.690052     3Ap   -15.679397  
       4Ap   -11.497296     5Ap   -11.354274     6Ap    -7.567409  
       7Ap    -5.416052     8Ap    -5.415377     1App   -5.415299  
       9Ap    -2.110009    10Ap    -2.109779     2App   -2.109691  
       3App   -2.108932    11Ap    -2.108930    12Ap    -1.437376  
      13Ap    -1.303783    14Ap    -1.287300    15Ap    -1.051254  
      16Ap    -0.946309    17Ap    -0.878869    18Ap    -0.838980  
      19Ap    -0.768460    20Ap    -0.755113     4App   -0.732255  
      21Ap    -0.709736    22Ap    -0.703059     5App   -0.654814  
      23Ap    -0.639690     6App   -0.526650     7App   -0.493763  
      24Ap    -0.230248    25Ap    -0.227109     8App   -0.226722  

    Virtual:                                                              

      26Ap     0.003234    27Ap     0.030366    28Ap     0.049191  
      29Ap     0.072827    30Ap     0.075872     9App    0.077727  
      10App    0.090315    31Ap     0.096278    11App    0.105043  
      32Ap     0.114112    33Ap     0.121478    34Ap     0.133124  
      12App    0.140896    35Ap     0.143282    36Ap     0.147480  
      13App    0.151475    37Ap     0.182571    14App    0.185162  
      38Ap     0.190356    39Ap     0.196416    15App    0.198360  
      40Ap     0.203874    41Ap     0.220848    16App    0.226479  
      42Ap     0.241444    43Ap     0.246761    17App    0.250376  
      44Ap     0.253996    45Ap     0.259464    46Ap     0.264332  
      18App    0.266486    47Ap     0.278266    19App    0.283462  
      48Ap     0.290181    20App    0.291099    49Ap     0.301706  
      50Ap     0.310472    21App    0.317829    51Ap     0.318027  
      52Ap     0.324260    53Ap     0.338570    22App    0.339130  
      54Ap     0.339819    55Ap     0.359111    56Ap     0.368497  
      23App    0.379187    57Ap     0.388265    24App    0.401484  
      58Ap     0.402828    59Ap     0.408188    25App    0.411819  
      60Ap     0.418899    26App    0.426263    61Ap     0.440024  
      62Ap     0.448666    63Ap     0.458573    27App    0.460532  
      64Ap     0.464535    65Ap     0.469643    28App    0.471488  
      66Ap     0.493863    67Ap     0.497347    68Ap     0.507380  
      29App    0.510995    69Ap     0.511394    70Ap     0.515406  
      30App    0.528852    71Ap     0.530231    72Ap     0.545464  
      73Ap     0.548586    74Ap     0.573220    31App    0.575240  
      75Ap     0.605841    76Ap     0.610814    32App    0.618146  
      33App    0.622292    34App    0.623040    77Ap     0.623840  
      78Ap     0.628330    79Ap     0.638353    35App    0.639001  
      80Ap     0.660843    36App    0.664794    81Ap     0.668757  
      82Ap     0.701357    37App    0.705763    83Ap     0.713961  
      84Ap     0.736144    38App    0.743758    85Ap     0.778397  
      86Ap     0.798566    87Ap     0.807021    39App    0.822805  
      88Ap     0.843169    89Ap     0.848717    90Ap     0.858447  
      40App    0.859006    91Ap     0.878849    41App    0.881677  
      92Ap     0.885671    93Ap     0.912887    94Ap     0.931988  
      95Ap     0.958198    96Ap     0.986566    97Ap     1.002837  
      42App    1.017189    98Ap     1.033905    99Ap     1.043841  
      43App    1.052590   100Ap     1.073288    44App    1.081856  
     101Ap     1.085859   102Ap     1.102581   103Ap     1.123330  
     104Ap     1.137524    45App    1.147422    46App    1.157279  
     105Ap     1.168821    47App    1.181736    48App    1.209124  
     106Ap     1.221408   107Ap     1.233862   108Ap     1.262128  
      49App    1.265076    50App    1.285114   109Ap     1.285304  
      51App    1.286508   110Ap     1.286660    52App    1.291780  
     111Ap     1.292286    53App    1.298510   112Ap     1.309831  
     113Ap     1.314482    54App    1.334090   114Ap     1.372913  
      55App    1.378935   115Ap     1.385393   116Ap     1.406652  
     117Ap     1.435179    56App    1.463108   118Ap     1.465940  
     119Ap     1.469139   120Ap     1.510234   121Ap     1.534452  
     122Ap     1.567217    57App    1.598017   123Ap     1.598508  
      58App    1.602988   124Ap     1.603056   125Ap     1.620007  
      59App    1.651499   126Ap     1.663790   127Ap     1.672673  
     128Ap     1.704666   129Ap     1.720931   130Ap     1.722153  
      60App    1.727008   131Ap     1.767849    61App    1.778966  
      62App    1.805911   132Ap     1.818593    63App    1.928834  
     133Ap     1.929793    64App    1.935487   134Ap     1.935669  
      65App    1.947601   135Ap     1.964835    66App    1.986023  
     136Ap     1.996758   137Ap     2.022986   138Ap     2.039009  
      67App    2.077580   139Ap     2.079020   140Ap     2.089281  
     141Ap     2.103199   142Ap     2.139249   143Ap     2.206011  
      68App    2.266047   144Ap     2.346697   145Ap     2.396253  
     146Ap     2.480767   147Ap     2.505447   148Ap     2.550801  
     149Ap     2.628766    69App    2.648004    70App    2.699475  
     150Ap     2.726822    71App    2.784595   151Ap     2.851185  
     152Ap     2.893152   153Ap     2.923680    72App    2.970426  
     154Ap     2.983854   155Ap     3.016653   156Ap     3.018817  
     157Ap     3.071886    73App    3.077514    74App    3.096865  
     158Ap     3.124548   159Ap     3.139743   160Ap     3.153933  
      75App    3.162810    76App    3.225780    77App    3.245919  
     161Ap     3.253865    78App    3.284002   162Ap     3.297306  
     163Ap     3.333450   164Ap     3.369385    79App    3.378796  
     165Ap     3.380720    80App    3.389256    81App    3.395622  
     166Ap     3.406498    82App    3.422345   167Ap     3.427315  
      83App    3.452416   168Ap     3.459701   169Ap     3.513202  
     170Ap     3.524011   171Ap     3.561488    84App    3.571137  
      85App    3.615996   172Ap     3.644240    86App    3.646707  
      87App    3.647570   173Ap     3.647585    88App    3.648846  
     174Ap     3.652364   175Ap     3.656133   176Ap     3.662680  
     177Ap     3.680070   178Ap     3.688881    89App    3.690817  
      90App    3.719551   179Ap     3.738351    91App    3.746709  
     180Ap     3.759236   181Ap     3.789976    92App    3.834060  
     182Ap     3.844342   183Ap     3.890653    93App    3.917870  
     184Ap     3.965643    94App    3.995036   185Ap     4.020528  
     186Ap     4.036850    95App    4.041321    96App    4.110844  
     187Ap     4.130809    97App    4.140505   188Ap     4.146708  
     189Ap     4.196102    98App    4.223967   190Ap     4.226125  
      99App    4.270406   100App    4.298321   191Ap     4.301575  
     101App    4.319002   192Ap     4.321302   193Ap     4.333875  
     102App    4.338084   194Ap     4.372930   103App    4.385467  
     195Ap     4.416819   104App    4.441078   196Ap     4.449188  
     105App    4.480005   197Ap     4.522871   198Ap     4.524952  
     106App    4.541736   199Ap     4.565218   200Ap     4.598356  
     201Ap     4.629744   202Ap     4.659263   203Ap     4.676085  
     204Ap     4.699396   205Ap     4.722252   107App    4.758768  
     206Ap     4.813840   207Ap     4.861673   208Ap     4.912311  
     209Ap     4.970336   210Ap     5.006927   211Ap     5.030717  
     212Ap     5.056258   108App    5.069649   109App    5.075584  
     213Ap     5.092010   110App    5.107891   214Ap     5.122676  
     111App    5.137604   112App    5.180564   215Ap     5.211179  
     113App    5.236407   114App    5.293541   216Ap     5.341093  
     217Ap     5.360707   115App    5.361592   218Ap     5.435749  
     219Ap     5.475671   116App    5.491502   117App    5.493393  
     220Ap     5.550903   221Ap     5.592034   118App    5.612968  
     222Ap     5.650997   119App    5.656678   223Ap     5.660715  
     120App    5.704805   224Ap     5.722538   225Ap     5.770315  
     121App    5.842447   226Ap     5.869127   122App    5.893309  
     227Ap     5.916572   123App    5.938582   124App    5.962871  
     228Ap     5.974658   229Ap     6.044032   230Ap     6.086942  
     125App    6.116139   231Ap     6.134133   126App    6.182681  
     232Ap     6.200623   233Ap     6.244948   234Ap     6.270923  
     235Ap     6.419822   236Ap     6.541353   237Ap     6.700203  
     238Ap     6.832630   239Ap     6.917915   240Ap     7.073263  
     241Ap     7.148401   242Ap     7.225816   243Ap     7.265819  
     244Ap     7.418136   245Ap    24.510646   246Ap    24.821900  
     247Ap    34.114395   248Ap    34.178017   249Ap    34.624650  
     127App   35.395517   250Ap    35.400468   251Ap    35.443138  
     252Ap    43.638962   253Ap   118.847595  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50881189152358

   => Energetics <=

    Nuclear Repulsion Energy =            284.7508143939414822
    One-Electron Energy =               -1413.1314403884434796
    Two-Electron Energy =                 587.8718141029784192
    Total Energy =                       -540.5088118915235782



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:   261.3522      Y:    94.0556      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -270.7598      Y:   -96.9140      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.4076      Y:    -2.8584      Z:     0.0000     Total:     9.8322

  Dipole Moment: [D]
     X:   -23.9116      Y:    -7.2653      Z:     0.0000     Total:    24.9910


*** tstop() called on g5 at Tue Mar 12 15:57:27 2019
Module time:
	user time   =      64.33 seconds =       1.07 minutes
	system time =       0.85 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    4513.71 seconds =      75.23 minutes
	system time =      74.41 seconds =       1.24 minutes
	total time  =       1617 seconds =      26.95 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:57:27 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5088118915235782 [Eh]
	 Singles Energy            =      -0.0000000000000241 [Eh]
	 Same-Spin Energy          =      -0.4519233127589011 [Eh]
	 Opposite-Spin Energy      =      -1.1882459979592943 [Eh]
	 Correlation Energy        =      -1.6401693107182194 [Eh]
	 Total Energy              =    -542.1489812022417709 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1506411042529670 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4258951975511531 [Eh]
	 SCS Correlation Energy    =      -1.5765363018041441 [Eh]
	 SCS Total Energy          =    -542.0853481933277180 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:57:32 2019
Module time:
	user time   =      16.61 seconds =       0.28 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4530.33 seconds =      75.51 minutes
	system time =      74.98 seconds =       1.25 minutes
	total time  =       1622 seconds =      27.03 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14898120224177)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045744366487        0.000000000000        0.000000000000
        2     -542.148981202242      -64.782095186317      -64.782095186317

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.9   -64.782095
Molecule: Setting geometry variable R to 4.000000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:57:33 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.631894184986     1.996732532362     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13938  B =      0.00367  C =      0.00358 [cm^-1]
  Rotational constants: A =   4178.57798  B =    110.05805  C =    107.30892 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7792128292E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96799205020786   -3.09680e+01   2.41880e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -159.82990975267154   -1.28862e+02   2.71768e-01 
   @DF-RHF iter   2:  -290.15994561546376   -1.30330e+02   1.56415e-01 DIIS
   @DF-RHF iter   3:  -295.15704407137838   -4.99710e+00   3.31233e-02 DIIS
   @DF-RHF iter   4:  -296.67606707356174   -1.51902e+00   8.13399e-03 DIIS
   @DF-RHF iter   5:  -296.72290857632794   -4.68415e-02   1.58580e-03 DIIS
   @DF-RHF iter   6:  -296.72577639550121   -2.86782e-03   1.40062e-04 DIIS
   @DF-RHF iter   7:  -296.72582925782490   -5.28623e-05   2.40339e-05 DIIS
   @DF-RHF iter   8:  -296.72583201928364   -2.76146e-06   5.28941e-06 DIIS
   @DF-RHF iter   9:  -296.72583211504815   -9.57645e-08   5.88855e-07 DIIS
   @DF-RHF iter  10:  -296.72583211645269   -1.40454e-09   1.88651e-07 DIIS
   @DF-RHF iter  11:  -296.72583211652136   -6.86668e-11   1.27007e-08 DIIS
   @DF-RHF iter  12:  -296.72583211652210   -7.38964e-13   1.93756e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435266     2Ap    -5.283768     3Ap    -5.283584  
       1App   -5.283565     4Ap    -1.977286     5Ap    -1.977231  
       2App   -1.977212     3App   -1.977017     6Ap    -1.977017  
       7Ap    -0.582301     4App   -0.103874     8Ap    -0.103847  
       9Ap    -0.103369  

    Virtual:                                                              

      10Ap     0.162819    11Ap     0.213213    12Ap     0.249476  
      13Ap     0.299205     5App    0.307150    14Ap     0.315279  
      15Ap     0.375676    16Ap     0.401624    17Ap     0.421394  
       6App    0.472528    18Ap     0.476324    19Ap     0.553816  
      20Ap     0.571903     7App    0.596711    21Ap     0.613653  
      22Ap     0.668833    23Ap     0.675363     8App    0.693521  
      24Ap     0.725698    25Ap     0.773595     9App    0.775418  
      26Ap     0.823021    10App    0.823656    27Ap     0.846978  
      28Ap     0.851450    29Ap     0.866516    11App    0.891352  
      30Ap     0.891357    12App    0.891497    31Ap     0.891850  
      32Ap     0.897225    13App    0.933880    33Ap     0.984411  
      34Ap     1.028368    35Ap     1.067058    36Ap     1.160737  
      37Ap     1.187942    38Ap     1.307916    39Ap     1.355988  
      14App    1.595925    40Ap     1.659905    41Ap     1.732221  
      42Ap     1.772801    43Ap     1.818748    44Ap     1.830528  
      45Ap     1.853347    46Ap     1.933386    15App    2.017486  
      47Ap     2.020373    16App    2.107108    48Ap     2.138911  
      17App    2.146287    49Ap     2.170270    18App    2.222878  
      50Ap     2.249327    19App    2.256695    51Ap     2.292487  
      20App    2.302814    52Ap     2.350350    21App    2.356524  
      53Ap     2.399969    54Ap     2.431655    55Ap     2.442122  
      22App    2.469074    56Ap     2.506182    23App    2.530522  
      57Ap     2.657717    58Ap     2.707417    59Ap     2.731876  
      24App    2.762975    60Ap     2.782869    61Ap     2.919846  
      25App    2.919930    26App    2.933077    62Ap     3.008703  
      63Ap     3.036730    64Ap     3.121166    27App    3.193922  
      65Ap     3.203113    66Ap     3.230485    67Ap     3.290466  
      68Ap     3.326219    69Ap     3.426706    70Ap     3.503440  
      28App    3.522157    71Ap     3.574645    72Ap     3.655260  
      73Ap     3.955847    29App    3.987028    30App    4.013380  
      31App    4.073418    32App    4.116413    33App    4.143829  
      34App    4.187116    35App    4.294701    74Ap     4.320720  
      75Ap     4.353993    36App    4.422072    76Ap     4.426984  
      37App    4.449607    77Ap     4.508745    78Ap     4.673918  
      79Ap     4.831171    80Ap     4.941029    81Ap     5.054800  
      82Ap     5.102381    38App    5.244128    83Ap     5.274864  
      84Ap     5.477209    85Ap     5.900224    86Ap     6.245834  
      87Ap     6.278421    88Ap     6.369092    89Ap     6.406710  
      39App   19.427696    90Ap    19.430386    91Ap    19.474989  
      92Ap    19.509644    93Ap    19.741110    94Ap    26.745659  
      95Ap    26.883138    96Ap    26.984180    97Ap    56.650038  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72583211652210

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3209889925410607
    Two-Electron Energy =                 228.5951568760189616
    Total Energy =                       -296.7258321165220991


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.631894184986     1.996732532362     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13938  B =      0.00367  C =      0.00358 [cm^-1]
  Rotational constants: A =   4178.57798  B =    110.05805  C =    107.30892 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5197398346E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73036065678309   -2.96730e+02   1.24128e-03 
   @DF-RHF iter   1:  -296.74248545332284   -1.21248e-02   1.63652e-04 
   @DF-RHF iter   2:  -296.74354423807432   -1.05878e-03   4.96623e-05 DIIS
   @DF-RHF iter   3:  -296.74368307080317   -1.38833e-04   9.38524e-06 DIIS
   @DF-RHF iter   4:  -296.74368593817746   -2.86737e-06   3.28076e-06 DIIS
   @DF-RHF iter   5:  -296.74368622684187   -2.88664e-07   6.00892e-07 DIIS
   @DF-RHF iter   6:  -296.74368624853111   -2.16892e-08   3.19424e-07 DIIS
   @DF-RHF iter   7:  -296.74368625099510   -2.46399e-09   5.81813e-08 DIIS
   @DF-RHF iter   8:  -296.74368625122327   -2.28169e-10   9.10790e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464901     1App   -5.313085     2Ap    -5.313085  
       3Ap    -5.313085     4Ap    -2.006984     5Ap    -2.006983  
       2App   -2.006983     6Ap    -2.006981     3App   -2.006981  
       7Ap    -0.607904     4App   -0.126284     8Ap    -0.126277  
       9Ap    -0.126247  

    Virtual:                                                              

      10Ap     0.111514    11Ap     0.141421    12Ap     0.169948  
       5App    0.182800    13Ap     0.184271    14Ap     0.192497  
      15Ap     0.199133     6App    0.199508    16Ap     0.217579  
      17Ap     0.227167    18Ap     0.248101     7App    0.255940  
      19Ap     0.269087     8App    0.278488    20Ap     0.281598  
      21Ap     0.298353    22Ap     0.303576    23Ap     0.310906  
       9App    0.322854    10App    0.325993    24Ap     0.339080  
      11App    0.345318    25Ap     0.347672    12App    0.353478  
      26Ap     0.357568    27Ap     0.361929    28Ap     0.370310  
      29Ap     0.376556    30Ap     0.391034    13App    0.405966  
      31Ap     0.411145    14App    0.412014    32Ap     0.416465  
      15App    0.420510    33Ap     0.434526    34Ap     0.451119  
      35Ap     0.455961    16App    0.457968    36Ap     0.469117  
      17App    0.477653    37Ap     0.481104    38Ap     0.486227  
      39Ap     0.500380    18App    0.516404    40Ap     0.526129  
      19App    0.531544    41Ap     0.537811    42Ap     0.551219  
      20App    0.552233    43Ap     0.556397    21App    0.569390  
      44Ap     0.576275    22App    0.577097    45Ap     0.583388  
      46Ap     0.594194    47Ap     0.616449    48Ap     0.630532  
      49Ap     0.641784    23App    0.645586    50Ap     0.649374  
      51Ap     0.655496    24App    0.665241    52Ap     0.671733  
      53Ap     0.683298    25App    0.710951    54Ap     0.711135  
      55Ap     0.717836    26App    0.718947    56Ap     0.719739  
      27App    0.726155    57Ap     0.730866    28App    0.737322  
      29App    0.741536    58Ap     0.745471    59Ap     0.764161  
      30App    0.766789    60Ap     0.776722    31App    0.790492  
      61Ap     0.794925    62Ap     0.809997    63Ap     0.818578  
      64Ap     0.825816    65Ap     0.846739    66Ap     0.862877  
      32App    0.867991    67Ap     0.874872    68Ap     0.880527  
      33App    0.904442    69Ap     0.928999    34App    0.931970  
      70Ap     0.963842    71Ap     0.980957    35App    0.991054  
      72Ap     1.008120    73Ap     1.024371    74Ap     1.029740  
      75Ap     1.057510    76Ap     1.097069    77Ap     1.112582  
      36App    1.124864    78Ap     1.137210    79Ap     1.193174  
      80Ap     1.244498    81Ap     1.305668    37App    1.319803  
      82Ap     1.346975    38App    1.379052    83Ap     1.380759  
      39App    1.386999    84Ap     1.387067    40App    1.387204  
      85Ap     1.389782    41App    1.391101    86Ap     1.399054  
      42App    1.408712    87Ap     1.414161    88Ap     1.428384  
      89Ap     1.431795    43App    1.455162    90Ap     1.462961  
      91Ap     1.480703    44App    1.487143    45App    1.489145  
      92Ap     1.493312    93Ap     1.511528    46App    1.525038  
      94Ap     1.540228    95Ap     1.573243    96Ap     1.578282  
      47App    1.587469    97Ap     1.594703    48App    1.611080  
      98Ap     1.627704    99Ap     1.643361    49App    1.648785  
     100Ap     1.650650    50App    1.676149   101Ap     1.686465  
     102Ap     1.689841    51App    1.697684   103Ap     1.704348  
      52App    1.707117   104Ap     1.707356   105Ap     1.732144  
     106Ap     1.747520    53App    1.749177   107Ap     1.766241  
      54App    1.795431   108Ap     1.800192   109Ap     1.811473  
     110Ap     1.826771   111Ap     1.859094   112Ap     1.882569  
      55App    1.887740   113Ap     1.888208   114Ap     1.909012  
      56App    1.935518   115Ap     1.939269    57App    2.019114  
     116Ap     2.019688    58App    2.029616   117Ap     2.030454  
      59App    2.037714   118Ap     2.053489   119Ap     2.072334  
     120Ap     2.099571   121Ap     2.137330    60App    2.153193  
     122Ap     2.167862   123Ap     2.215271    61App    2.224102  
     124Ap     2.250965    62App    2.258822   125Ap     2.369030  
     126Ap     2.404716    63App    2.456308   127Ap     2.466178  
      64App    2.474255   128Ap     2.494368   129Ap     2.549418  
     130Ap     2.581343   131Ap     2.592289    65App    2.678225  
     132Ap     2.689304    66App    2.758780   133Ap     2.787714  
     134Ap     2.865843   135Ap     2.946405   136Ap     2.975659  
     137Ap     3.129947   138Ap     3.182910   139Ap     3.188234  
     140Ap     3.308372   141Ap     3.338854   142Ap     3.544487  
     143Ap     3.589534    67App    3.708074   144Ap     3.736164  
      68App    3.749029   145Ap     3.749043    69App    3.749116  
     146Ap     3.750490    70App    3.750833   147Ap     3.758289  
     148Ap     3.781749    71App    3.784974    72App    3.829376  
      73App    3.906169   149Ap     3.918639    74App    3.924977  
      75App    3.939980    76App    3.969570   150Ap     3.985139  
      77App    4.010146   151Ap     4.016905    78App    4.099821  
      79App    4.105664   152Ap     4.109632   153Ap     4.126667  
     154Ap     4.144970   155Ap     4.210350   156Ap     4.231539  
      80App    4.257049   157Ap     4.279514   158Ap     4.304656  
      81App    4.320377   159Ap     4.323836   160Ap     4.394893  
      82App    4.401666    83App    4.441838   161Ap     4.452712  
      84App    4.469983   162Ap     4.484192   163Ap     4.526021  
      85App    4.558448   164Ap     4.571768   165Ap     4.628042  
     166Ap     4.660650    86App    4.668116    87App    4.671712  
     167Ap     4.676551    88App    4.700964   168Ap     4.726818  
      89App    4.729916   169Ap     4.747056    90App    4.769245  
      91App    4.775296   170Ap     4.784150   171Ap     4.802696  
     172Ap     4.818860   173Ap     4.857503    92App    4.862794  
      93App    4.870620   174Ap     4.873079    94App    4.908906  
      95App    4.914032   175Ap     4.919204   176Ap     4.933594  
      96App    4.934861   177Ap     4.949033    97App    4.951571  
      98App    4.960840   178Ap     4.960914   179Ap     4.980696  
      99App    4.993134   180Ap     5.005914   181Ap     5.038946  
     182Ap     5.057739   100App    5.093758   183Ap     5.094906  
     184Ap     5.119519   101App    5.125214   185Ap     5.163527  
     102App    5.199733   186Ap     5.200796   187Ap     5.255705  
     188Ap     5.262239   103App    5.307999   189Ap     5.316939  
     190Ap     5.353213   191Ap     5.394816   192Ap     5.462768  
     193Ap     5.487963   104App    5.515876   194Ap     5.521129  
     195Ap     5.563973   196Ap     5.591560   197Ap     5.637213  
     198Ap     5.703954   199Ap     5.811644   200Ap     5.863287  
     201Ap     5.887280   202Ap     5.950894   203Ap     5.958998  
     105App    6.002098   204Ap     6.099881   106App    6.116360  
     205Ap     6.228622   206Ap     6.242617   107App    6.260011  
     108App    6.345124   207Ap     6.381668   109App    6.401743  
     110App    6.485293   208Ap     6.502108   111App    6.503411  
     112App    6.545615   209Ap     6.584762   113App    6.631410  
     210Ap     6.649712   114App    6.787653   211Ap     6.793473  
     212Ap     6.822652   115App    6.823680   213Ap     6.963437  
     214Ap     7.004788   116App    7.089693   215Ap     7.146348  
     216Ap     7.167132   117App    7.233595   118App    7.327219  
     217Ap     7.335383   119App    7.369739   120App    7.412992  
     121App    7.448069   122App    7.453656   218Ap     7.488549  
     123App    7.549118   124App    7.597279   219Ap     7.625693  
     220Ap     7.702661   125App    7.779665   221Ap     7.868133  
     126App    7.924290   222Ap     7.957082   223Ap     7.985951  
     224Ap     8.086001   225Ap     8.129826   226Ap     8.208709  
     227Ap     8.365076   228Ap     8.406719   229Ap     8.716510  
     230Ap     8.751196   231Ap     8.865208   232Ap     8.883952  
     233Ap     8.969182   234Ap     9.462054   235Ap     9.501843  
     236Ap     9.543444   237Ap     9.617637   238Ap     9.842041  
     239Ap     9.866661   240Ap    11.509307   241Ap    11.700007  
     242Ap    14.972096   243Ap    15.023718   244Ap    15.379669  
     127App   35.497485   245Ap    35.502428   246Ap    35.543804  
     247Ap    43.736460   248Ap    67.400312   249Ap    67.589004  
     250Ap    94.724225   251Ap    94.801360   252Ap    95.264036  
     253Ap   118.948849  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74368625122327

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6358120414951145
    Two-Electron Energy =                 227.8921257902718764
    Total Energy =                       -296.7436862512232665



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:   266.0684      Y:    94.3319      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -276.7135      Y:   -98.1059      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.6451      Y:    -3.7740      Z:     0.0000     Total:    11.2943

  Dipole Moment: [D]
     X:   -27.0570      Y:    -9.5926      Z:     0.0000     Total:    28.7071


*** tstop() called on g5 at Tue Mar 12 15:57:51 2019
Module time:
	user time   =      55.05 seconds =       0.92 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4586.14 seconds =      76.44 minutes
	system time =      75.63 seconds =       1.26 minutes
	total time  =       1641 seconds =      27.35 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:57:51 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436862512232665 [Eh]
	 Singles Energy            =      -0.0000000000002692 [Eh]
	 Same-Spin Energy          =      -0.2117031281175317 [Eh]
	 Opposite-Spin Energy      =      -0.3803548350204724 [Eh]
	 Correlation Energy        =      -0.5920579631382733 [Eh]
	 Total Energy              =    -297.3357442143615117 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705677093725106 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4564258020245668 [Eh]
	 SCS Correlation Energy    =      -0.5269935113973466 [Eh]
	 SCS Total Energy          =    -297.2706797626206026 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:57:55 2019
Module time:
	user time   =      12.10 seconds =       0.20 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4598.24 seconds =      76.64 minutes
	system time =      75.99 seconds =       1.27 minutes
	total time  =       1645 seconds =      27.42 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33574421436151)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:57:55 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         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)           5.631894184986     1.996732532362     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13938  B =      0.00367  C =      0.00358 [cm^-1]
  Rotational constants: A =   4178.57798  B =    110.05805  C =    107.30892 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7792128292E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127058141615   -2.41091e+02   8.26424e-02 
   @DF-RHF iter   1:  -243.22960030019630   -2.13833e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36107257709023   -1.31472e-01   4.30374e-03 DIIS
   @DF-RHF iter   3:  -243.38497104389131   -2.38985e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723915805548   -2.26811e-03   2.55720e-04 DIIS
   @DF-RHF iter   5:  -243.38738932346376   -1.50165e-04   9.15706e-05 DIIS
   @DF-RHF iter   6:  -243.38741429441421   -2.49710e-05   2.13373e-05 DIIS
   @DF-RHF iter   7:  -243.38741554476044   -1.25035e-06   6.06798e-06 DIIS
   @DF-RHF iter   8:  -243.38741563343262   -8.86722e-08   1.57440e-06 DIIS
   @DF-RHF iter   9:  -243.38741564007907   -6.64645e-09   4.42883e-07 DIIS
   @DF-RHF iter  10:  -243.38741564066197   -5.82901e-10   1.55628e-07 DIIS
   @DF-RHF iter  11:  -243.38741564072762   -6.56541e-11   4.43395e-08 DIIS
   @DF-RHF iter  12:  -243.38741564073442   -6.79279e-12   1.71306e-08 DIIS
   @DF-RHF iter  13:  -243.38741564073547   -1.05160e-12   5.94675e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793842     2Ap   -15.792119     3Ap   -15.791977  
       4Ap   -11.601079     5Ap   -11.447496     6Ap    -1.525462  
       7Ap    -1.389838     8Ap    -1.375725     9Ap    -1.136076  
      10Ap    -1.037861    11Ap    -0.979944    12Ap    -0.940645  
      13Ap    -0.865170    14Ap    -0.861587     1App   -0.827972  
      15Ap    -0.801285     2App   -0.746795    16Ap    -0.727889  
       3App   -0.623848     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.019954     5App    0.006778    18Ap     0.014666  
      19Ap     0.028106    20Ap     0.046639    21Ap     0.073883  
      22Ap     0.088584    23Ap     0.114918     6App    0.116607  
      24Ap     0.119038    25Ap     0.163752     7App    0.165937  
      26Ap     0.183117    27Ap     0.189114    28Ap     0.226265  
      29Ap     0.314518    30Ap     0.325961    31Ap     0.368794  
       8App    0.470427    32Ap     0.496838    33Ap     0.519441  
       9App    0.533819    34Ap     0.545121    35Ap     0.565053  
      36Ap     0.575728    37Ap     0.696961    38Ap     0.701478  
      10App    0.723508    39Ap     0.724632    40Ap     0.742718  
      41Ap     0.775813    42Ap     0.786143    11App    0.817742  
      12App    0.839295    43Ap     0.857189    44Ap     0.878536  
      45Ap     0.910073    13App    0.927057    46Ap     0.934594  
      47Ap     0.945682    14App    0.981540    48Ap     0.981593  
      15App    0.983755    49Ap     0.983759    50Ap     0.990973  
      16App    1.084938    51Ap     1.086904    52Ap     1.097044  
      53Ap     1.107097    54Ap     1.133883    55Ap     1.195043  
      17App    1.219654    18App    1.288369    56Ap     1.297580  
      19App    1.300200    20App    1.378070    21App    1.397813  
      57Ap     1.404805    58Ap     1.433848    59Ap     1.515106  
      22App    1.618360    23App    1.666594    60Ap     1.743869  
      61Ap     1.786391    24App    1.849555    62Ap     1.882401  
      25App    1.891278    63Ap     1.927381    26App    1.939906  
      64Ap     1.951740    65Ap     1.975982    66Ap     2.001680  
      67Ap     2.013041    27App    2.066013    68Ap     2.093314  
      69Ap     2.106327    70Ap     2.164572    71Ap     2.269979  
      72Ap     2.331335    73Ap     2.416989    28App    2.423634  
      74Ap     2.430881    75Ap     2.502276    76Ap     2.562009  
      29App    2.595257    77Ap     2.631580    30App    2.652802  
      31App    2.686291    32App    2.778284    78Ap     2.801657  
      33App    2.927553    34App    2.972888    79Ap     3.067704  
      35App    3.115648    80Ap     3.138303    81Ap     3.164785  
      82Ap     3.182305    83Ap     3.259213    84Ap     3.339292  
      85Ap     3.388502    86Ap     3.419564    87Ap     3.808793  
      88Ap     3.873076    36App    7.733567    89Ap     7.734653  
      90Ap     7.753474    91Ap     9.157564    37App   10.165035  
      92Ap    10.165050    93Ap    10.165466    38App   10.165466  
      94Ap    10.167457    39App   53.947963    95Ap    53.952467  
      96Ap    54.030420    97Ap   128.350163  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741564073547

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388503419846757
    Two-Electron Energy =                 266.1084028169218527
    Total Energy =                       -243.3874156407354690


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.631894184986     1.996732532362     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13938  B =      0.00367  C =      0.00358 [cm^-1]
  Rotational constants: A =   4178.57798  B =    110.05805  C =    107.30892 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5197398346E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52209561968911   -2.43522e+02   1.33614e-02 
   @DF-RHF iter   1:  -243.66289749419948   -1.40802e-01   4.22543e-04 
   @DF-RHF iter   2:  -243.66383387476563   -9.36381e-04   7.48787e-05 DIIS
   @DF-RHF iter   3:  -243.66389760701276   -6.37322e-05   2.77666e-05 DIIS
   @DF-RHF iter   4:  -243.66390708043730   -9.47342e-06   7.09469e-06 DIIS
   @DF-RHF iter   5:  -243.66390804281340   -9.62376e-07   1.83116e-06 DIIS
   @DF-RHF iter   6:  -243.66390809456135   -5.17479e-08   6.80449e-07 DIIS
   @DF-RHF iter   7:  -243.66390810327272   -8.71137e-09   1.36075e-07 DIIS
   @DF-RHF iter   8:  -243.66390810361688   -3.44158e-10   5.53297e-08 DIIS
   @DF-RHF iter   9:  -243.66390810367369   -5.68150e-11   1.33811e-08 DIIS
   @DF-RHF iter  10:  -243.66390810367895   -5.25802e-12   5.26012e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789431     3Ap   -15.787257  
       4Ap   -11.595723     5Ap   -11.440115     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938348  
      13Ap    -0.861701    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622280     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.085117    18Ap    -0.058764    19Ap    -0.053466  
       5App   -0.036826    20Ap    -0.032820    21Ap    -0.024663  
       6App   -0.011453    22Ap    -0.011420    23Ap    -0.008163  
      24Ap     0.001960     7App    0.017822    25Ap     0.026860  
      26Ap     0.039922     8App    0.047567    27Ap     0.049559  
      28Ap     0.060484     9App    0.061413    10App    0.072084  
      29Ap     0.073914    30Ap     0.093313    31Ap     0.098980  
      11App    0.102577    12App    0.118217    32Ap     0.118846  
      33Ap     0.121457    13App    0.123456    34Ap     0.131780  
      14App    0.139723    35Ap     0.139977    36Ap     0.150125  
      37Ap     0.152901    15App    0.162351    38Ap     0.165551  
      39Ap     0.170441    40Ap     0.172295    16App    0.183098  
      41Ap     0.184613    17App    0.190246    42Ap     0.203708  
      43Ap     0.215828    44Ap     0.220841    45Ap     0.225515  
      18App    0.227973    46Ap     0.240041    47Ap     0.251854  
      19App    0.256925    48Ap     0.258428    49Ap     0.274667  
      50Ap     0.282776    20App    0.283411    51Ap     0.300112  
      21App    0.307956    52Ap     0.316195    53Ap     0.324564  
      22App    0.329663    23App    0.337750    54Ap     0.341813  
      55Ap     0.351783    56Ap     0.360937    57Ap     0.368766  
      58Ap     0.378763    24App    0.381452    59Ap     0.394004  
      60Ap     0.406125    25App    0.412825    61Ap     0.414118  
      62Ap     0.417546    63Ap     0.428255    64Ap     0.439871  
      26App    0.440453    65Ap     0.448652    66Ap     0.456680  
      27App    0.475289    67Ap     0.487627    68Ap     0.514080  
      28App    0.521211    69Ap     0.525359    29App    0.537901  
      30App    0.561596    70Ap     0.561792    71Ap     0.569961  
      31App    0.589011    72Ap     0.596970    32App    0.608186  
      73Ap     0.616757    33App    0.619611    74Ap     0.620106  
      34App    0.629578    75Ap     0.634110    76Ap     0.644694  
      77Ap     0.650651    35App    0.653701    78Ap     0.674405  
      79Ap     0.691947    80Ap     0.706035    81Ap     0.714653  
      36App    0.737761    82Ap     0.752202    83Ap     0.761062  
      37App    0.762260    84Ap     0.768329    38App    0.786722  
      85Ap     0.791472    86Ap     0.809736    87Ap     0.830690  
      88Ap     0.864096    89Ap     0.882456    90Ap     0.894103  
      39App    0.927112    91Ap     0.932793    92Ap     0.950729  
      40App    0.961701    93Ap     0.966016    94Ap     0.980858  
      41App    0.981376    95Ap     1.008996    96Ap     1.017616  
      97Ap     1.038939    42App    1.055439    43App    1.065256  
      98Ap     1.071472    44App    1.088950    99Ap     1.103099  
      45App    1.112136   100Ap     1.131395   101Ap     1.144855  
      46App    1.167343   102Ap     1.180229   103Ap     1.201996  
      47App    1.204823    48App    1.240504   104Ap     1.244519  
     105Ap     1.283131    49App    1.286696   106Ap     1.302693  
     107Ap     1.337578    50App    1.368401   108Ap     1.368778  
     109Ap     1.379387   110Ap     1.410161   111Ap     1.437209  
     112Ap     1.462862   113Ap     1.491444    51App    1.505435  
     114Ap     1.516991    52App    1.553471   115Ap     1.569328  
     116Ap     1.598723   117Ap     1.619980   118Ap     1.633374  
      53App    1.639551   119Ap     1.671214    54App    1.679464  
      55App    1.714221   120Ap     1.731465   121Ap     1.844867  
      56App    1.849825    57App    1.864539   122Ap     1.868627  
      58App    1.875566    59App    1.876876   123Ap     1.876903  
     124Ap     1.878150    60App    1.881416    61App    1.892868  
     125Ap     1.894426   126Ap     1.910523   127Ap     1.931638  
     128Ap     1.940772   129Ap     1.954850    62App    1.979715  
     130Ap     1.988103   131Ap     1.991537   132Ap     2.002320  
     133Ap     2.041039   134Ap     2.106824    63App    2.174712  
      64App    2.211184   135Ap     2.211531    65App    2.216139  
     136Ap     2.219644   137Ap     2.256643   138Ap     2.262283  
     139Ap     2.299660   140Ap     2.383914   141Ap     2.408920  
     142Ap     2.453577   143Ap     2.530637    66App    2.549503  
      67App    2.601977   144Ap     2.631377    68App    2.689291  
     145Ap     2.755120   146Ap     2.799637   147Ap     2.830221  
     148Ap     2.882118    69App    2.883801   149Ap     2.913229  
     150Ap     2.930153   151Ap     2.974483    70App    2.991890  
      71App    3.002790   152Ap     3.030797   153Ap     3.044207  
     154Ap     3.055341    72App    3.064519    73App    3.138340  
      74App    3.157997   155Ap     3.158221    75App    3.186058  
     156Ap     3.204792   157Ap     3.235587   158Ap     3.273654  
      76App    3.281220   159Ap     3.283858    77App    3.295050  
      78App    3.299026   160Ap     3.306979    79App    3.325720  
     161Ap     3.333527    80App    3.352743   162Ap     3.365739  
     163Ap     3.418507   164Ap     3.428667   165Ap     3.463426  
      81App    3.486685    82App    3.521756   166Ap     3.549497  
     167Ap     3.567039   168Ap     3.586973    83App    3.589993  
      84App    3.629348   169Ap     3.638379    85App    3.657475  
     170Ap     3.662981   171Ap     3.694682    86App    3.735222  
     172Ap     3.745866   173Ap     3.799675    87App    3.822630  
     174Ap     3.876404    88App    3.901594   175Ap     3.929692  
      89App    3.932433   176Ap     3.942656    90App    4.018789  
     177Ap     4.031994    91App    4.042531   178Ap     4.052208  
     179Ap     4.094483   180Ap     4.110102    92App    4.124416  
     181Ap     4.133879    93App    4.179560   182Ap     4.206169  
      94App    4.206270    95App    4.215644   183Ap     4.231116  
     184Ap     4.237283    96App    4.238974   185Ap     4.274071  
      97App    4.287995   186Ap     4.310264    98App    4.345592  
     187Ap     4.355906    99App    4.387334   188Ap     4.428042  
     189Ap     4.431743   100App    4.454169   190Ap     4.467708  
     191Ap     4.504999   192Ap     4.531389   193Ap     4.563551  
     194Ap     4.577392   195Ap     4.604017   196Ap     4.627803  
     101App    4.670924   197Ap     4.713311   198Ap     4.821124  
     199Ap     4.869749   200Ap     4.917437   201Ap     4.941032  
     202Ap     4.946032   102App    4.968444   103App    4.980907  
     203Ap     4.992686   104App    5.014805   204Ap     5.027275  
     105App    5.041387   106App    5.075338   205Ap     5.109722  
     107App    5.142182   108App    5.201964   206Ap     5.245701  
     109App    5.270852   207Ap     5.271532   208Ap     5.334819  
     209Ap     5.385490   110App    5.393525   111App    5.399671  
     210Ap     5.456523   211Ap     5.497288   112App    5.515842  
     212Ap     5.555483   213Ap     5.566096   113App    5.571073  
     114App    5.610431   214Ap     5.633000   215Ap     5.673903  
     115App    5.744374   216Ap     5.775536   116App    5.795239  
     217Ap     5.819074   117App    5.850998   118App    5.866641  
     218Ap     5.885263   219Ap     5.940858   220Ap     5.986005  
     119App    6.012864   221Ap     6.035254   120App    6.085296  
     222Ap     6.106660   223Ap     6.148449   224Ap     6.173029  
     225Ap     6.318961   226Ap     6.441692   227Ap     6.599861  
     228Ap     6.736640   229Ap     6.815564   230Ap     6.969291  
     231Ap     7.048502   232Ap     7.128500   233Ap     7.164933  
     234Ap     7.318665   121App   10.040520   235Ap    10.046354  
     236Ap    10.091212   122App   10.098896   123App   10.099240  
     237Ap    10.099245   124App   10.099823   238Ap    10.100376  
     239Ap    10.105660   240Ap    10.121127   125App   12.577337  
     241Ap    12.577728   126App   12.583787   242Ap    12.593493  
     243Ap    12.625529   244Ap    16.917269   245Ap    24.412379  
     246Ap    24.735453   247Ap    34.018960   248Ap    34.074445  
     249Ap    34.524268   127App   84.031777   250Ap    84.037623  
     251Ap    84.086314   252Ap    88.095208   253Ap   288.902156  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390810367895

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988343779391471
    Two-Electron Energy =                 266.3918943899328156
    Total Energy =                       -243.6639081036789776



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 15:58:14 2019
Module time:
	user time   =      58.56 seconds =       0.98 minutes
	system time =       0.73 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    4656.83 seconds =      77.61 minutes
	system time =      76.73 seconds =       1.28 minutes
	total time  =       1664 seconds =      27.73 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:58:14 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639081036789491 [Eh]
	 Singles Energy            =      -0.0000000000001104 [Eh]
	 Same-Spin Energy          =      -0.2392783681530611 [Eh]
	 Opposite-Spin Energy      =      -0.8067250468805536 [Eh]
	 Correlation Energy        =      -1.0460034150337252 [Eh]
	 Total Energy              =    -244.7099115187126870 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797594560510204 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680700562566642 [Eh]
	 SCS Correlation Energy    =      -1.0478295123077950 [Eh]
	 SCS Total Energy          =    -244.7117376159867490 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:58:18 2019
Module time:
	user time   =      13.35 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4670.18 seconds =      77.84 minutes
	system time =      77.20 seconds =       1.29 minutes
	total time  =       1668 seconds =      27.80 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70991151871269)

   ==> 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 g5
*** at Tue Mar 12 15:58:18 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.631894184986     1.996732532362     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13938  B =      0.00367  C =      0.00358 [cm^-1]
  Rotational constants: A =   4178.57798  B =    110.05805  C =    107.30892 [MHz]
  Nuclear repulsion =  283.249634962429070

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7792128292E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41373073584697   -2.88414e+02   2.48530e-01 
   @DF-RHF iter   1:  -422.72483934877744   -1.34311e+02   2.45434e-01 
   @DF-RHF iter   2:  -414.96388549437592    7.76095e+00   2.04627e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -501.28845791298943   -8.63246e+01   1.21907e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -434.26798434693478    6.70205e+01   9.25186e-02 DIIS
   @DF-RHF iter   5:  -394.19094175133421    4.00770e+01   1.47601e-01 DIIS
   @DF-RHF iter   6:  -395.53163573978526   -1.34069e+00   1.46216e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   7:  -516.29191859342461   -1.20760e+02   8.07463e-02 DIIS
   @DF-RHF iter   8:  -521.05502445300851   -4.76311e+00   6.24995e-02 DIIS
   @DF-RHF iter   9:  -536.08045077280144   -1.50254e+01   2.76214e-02 DIIS
   @DF-RHF iter  10:  -540.04245083727051   -3.96200e+00   9.96617e-03 DIIS
   @DF-RHF iter  11:  -540.19197359044006   -1.49523e-01   3.71017e-03 DIIS
   @DF-RHF iter  12:  -540.21004862896893   -1.80750e-02   7.37345e-04 DIIS
   @DF-RHF iter  13:  -540.21171719005929   -1.66856e-03   4.14701e-04 DIIS
   @DF-RHF iter  14:  -540.21207797373359   -3.60784e-04   2.40173e-04 DIIS
   @DF-RHF iter  15:  -540.21222032086121   -1.42347e-04   1.04924e-04 DIIS
   @DF-RHF iter  16:  -540.21224784761523   -2.75268e-05   4.60732e-05 DIIS
   @DF-RHF iter  17:  -540.21225290645486   -5.05884e-06   9.40345e-06 DIIS
   @DF-RHF iter  18:  -540.21225318793461   -2.81480e-07   3.33047e-06 DIIS
   @DF-RHF iter  19:  -540.21225323185672   -4.39221e-08   7.22416e-07 DIIS
   @DF-RHF iter  20:  -540.21225323461908   -2.76236e-09   1.39447e-07 DIIS
   @DF-RHF iter  21:  -540.21225323469730   -7.82165e-11   4.66368e-08 DIIS
   @DF-RHF iter  22:  -540.21225323470787   -1.05729e-11   1.48680e-08 DIIS
   @DF-RHF iter  23:  -540.21225323470901   -1.13687e-12   3.93500e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.707626     2Ap   -15.695814     3Ap   -15.687480  
       4Ap   -11.505903     5Ap   -11.364659     6Ap    -7.537488  
       7Ap    -5.386574     8Ap    -5.385521     1App   -5.385424  
       9Ap    -2.080118    10Ap    -2.079783     2App   -2.079682  
       3App   -2.078593    11Ap    -2.078591    12Ap    -1.430827  
      13Ap    -1.296136    14Ap    -1.279365    15Ap    -1.047308  
      16Ap    -0.945489    17Ap    -0.884720    18Ap    -0.844809  
      19Ap    -0.774739    20Ap    -0.761224     4App   -0.736948  
      21Ap    -0.710086    22Ap    -0.683477     5App   -0.659465  
      23Ap    -0.643539     6App   -0.531527     7App   -0.498543  
      24Ap    -0.206685    25Ap    -0.203561     8App   -0.203151  

    Virtual:                                                              

      26Ap     0.076240     9App    0.100013    27Ap     0.109395  
      28Ap     0.134053    29Ap     0.153477    30Ap     0.169606  
      10App    0.192909    31Ap     0.199663    32Ap     0.221782  
      33Ap     0.276862    34Ap     0.314175    35Ap     0.410313  
      36Ap     0.416722    37Ap     0.460219    11App    0.555285  
      38Ap     0.571554    39Ap     0.588098    40Ap     0.607987  
      12App    0.625361    41Ap     0.637841    42Ap     0.655024  
      43Ap     0.681893    44Ap     0.723398    13App    0.725570  
      45Ap     0.733719    46Ap     0.777783    47Ap     0.783409  
      48Ap     0.788108    14App    0.790030    49Ap     0.791625  
      15App    0.791952    50Ap     0.791952    16App    0.803699  
      51Ap     0.823263    52Ap     0.827341    53Ap     0.861677  
      17App    0.907772    54Ap     0.923422    18App    0.937947  
      55Ap     0.959786    56Ap     0.998256    19App    1.021233  
      57Ap     1.032852    58Ap     1.048723    59Ap     1.194593  
      60Ap     1.211993    61Ap     1.290065    20App    1.307445  
      21App    1.377696    62Ap     1.392881    22App    1.402296  
      23App    1.473938    24App    1.494038    63Ap     1.500918  
      64Ap     1.525727    65Ap     1.602680    25App    1.698665  
      26App    1.757471    66Ap     1.834691    67Ap     1.886969  
      27App    1.937385    68Ap     1.969370    28App    1.980315  
      69Ap     2.016423    29App    2.037713    70Ap     2.044108  
      71Ap     2.066901    72Ap     2.099190    73Ap     2.104145  
      30App    2.153875    74Ap     2.189277    75Ap     2.200442  
      76Ap     2.256129    77Ap     2.364645    78Ap     2.422073  
      31App    2.510130    79Ap     2.515269    80Ap     2.523550  
      81Ap     2.592447    82Ap     2.654842    32App    2.691696  
      83Ap     2.725090    33App    2.747558    34App    2.779737  
      35App    2.870208    84Ap     2.886621    36App    3.019171  
      37App    3.068617    85Ap     3.154965    38App    3.200948  
      86Ap     3.226156    87Ap     3.257972    88Ap     3.282701  
      89Ap     3.352602    90Ap     3.438029    91Ap     3.485259  
      92Ap     3.512222    93Ap     3.906971    94Ap     3.967101  
      39App   19.326019    95Ap    19.328581    96Ap    19.372907  
      97Ap    56.547819  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21225323470901

   => Energetics <=

    Nuclear Repulsion Energy =            283.2496349624290701
    One-Electron Energy =               -1410.1340630541117207
    Two-Electron Energy =                 586.6721748569735837
    Total Energy =                       -540.2122532347090100


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.631894184986     1.996732532362     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13938  B =      0.00367  C =      0.00358 [cm^-1]
  Rotational constants: A =   4178.57798  B =    110.05805  C =    107.30892 [MHz]
  Nuclear repulsion =  283.249634962429070

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5197398346E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.35138470144489   -5.40351e+02   1.34207e-02 
   @DF-RHF iter   1:  -540.50472994185202   -1.53345e-01   4.54491e-04 
   @DF-RHF iter   2:  -540.50658765494563   -1.85771e-03   9.16019e-05 DIIS
   @DF-RHF iter   3:  -540.50674906019378   -1.61405e-04   3.64245e-05 DIIS
   @DF-RHF iter   4:  -540.50676945478256   -2.03946e-05   9.89398e-06 DIIS
   @DF-RHF iter   5:  -540.50677230541373   -2.85063e-06   2.60595e-06 DIIS
   @DF-RHF iter   6:  -540.50677245240740   -1.46994e-07   9.14890e-07 DIIS
   @DF-RHF iter   7:  -540.50677248240038   -2.99930e-08   2.14513e-07 DIIS
   @DF-RHF iter   8:  -540.50677248449279   -2.09241e-09   9.60766e-08 DIIS
   @DF-RHF iter   9:  -540.50677248480451   -3.11729e-10   2.14780e-08 DIIS
   @DF-RHF iter  10:  -540.50677248482566   -2.11458e-11   9.81707e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.701559     2Ap   -15.691969     3Ap   -15.681806  
       4Ap   -11.499250     5Ap   -11.355634     6Ap    -7.565465  
       7Ap    -5.414095     8Ap    -5.413437     1App   -5.413366  
       9Ap    -2.108049    10Ap    -2.107825     2App   -2.107744  
       3App   -2.107005    11Ap    -2.107003    12Ap    -1.439285  
      13Ap    -1.305570    14Ap    -1.289407    15Ap    -1.052862  
      16Ap    -0.948133    17Ap    -0.880785    18Ap    -0.840969  
      19Ap    -0.770177    20Ap    -0.757386     4App   -0.733961  
      21Ap    -0.707784    22Ap    -0.704794     5App   -0.656426  
      23Ap    -0.641099     6App   -0.528511     7App   -0.495733  
      24Ap    -0.228068    25Ap    -0.225192     8App   -0.224844  

    Virtual:                                                              

      26Ap     0.002086    27Ap     0.029330    28Ap     0.047781  
      29Ap     0.071732    30Ap     0.074763     9App    0.076271  
      10App    0.089353    31Ap     0.094268    11App    0.105213  
      32Ap     0.113907    33Ap     0.122223    34Ap     0.131972  
      12App    0.139651    35Ap     0.141436    36Ap     0.146244  
      13App    0.150026    37Ap     0.180549    14App    0.183590  
      38Ap     0.189245    39Ap     0.194721    15App    0.197040  
      40Ap     0.202365    41Ap     0.219494    16App    0.225371  
      42Ap     0.240239    43Ap     0.246044    17App    0.251134  
      44Ap     0.252787    45Ap     0.258168    46Ap     0.263440  
      18App    0.265289    47Ap     0.276287    19App    0.281263  
      48Ap     0.288814    20App    0.289271    49Ap     0.300357  
      50Ap     0.308896    21App    0.316067    51Ap     0.316619  
      52Ap     0.322686    53Ap     0.337125    22App    0.337667  
      54Ap     0.337951    55Ap     0.357795    56Ap     0.366729  
      23App    0.377284    57Ap     0.386763    24App    0.400005  
      58Ap     0.401188    59Ap     0.406493    25App    0.410599  
      60Ap     0.417207    26App    0.424525    61Ap     0.438627  
      62Ap     0.447173    63Ap     0.456547    27App    0.459938  
      64Ap     0.461912    65Ap     0.465088    28App    0.469683  
      66Ap     0.489660    67Ap     0.495230    68Ap     0.507055  
      29App    0.508724    69Ap     0.509903    70Ap     0.514701  
      30App    0.527059    71Ap     0.528083    72Ap     0.543141  
      73Ap     0.547656    74Ap     0.572370    31App    0.573356  
      75Ap     0.604820    76Ap     0.610388    32App    0.616035  
      33App    0.621726    34App    0.624079    77Ap     0.625020  
      78Ap     0.625523    79Ap     0.636657    35App    0.639767  
      80Ap     0.659103    36App    0.662098    81Ap     0.666512  
      82Ap     0.696667    37App    0.703687    83Ap     0.711754  
      84Ap     0.733771    38App    0.741697    85Ap     0.776329  
      86Ap     0.796965    87Ap     0.805101    39App    0.821411  
      88Ap     0.841924    89Ap     0.847582    90Ap     0.856591  
      40App    0.856792    91Ap     0.873692    41App    0.879738  
      92Ap     0.883974    93Ap     0.909796    94Ap     0.929506  
      95Ap     0.956276    96Ap     0.984112    97Ap     0.998949  
      42App    1.015645    98Ap     1.030452    99Ap     1.041747  
      43App    1.050926   100Ap     1.071340   101Ap     1.079080  
      44App    1.079752   102Ap     1.100023   103Ap     1.119917  
     104Ap     1.134974    45App    1.145778    46App    1.155636  
     105Ap     1.166650    47App    1.180072    48App    1.207212  
     106Ap     1.219100   107Ap     1.232011   108Ap     1.260334  
      49App    1.263725   109Ap     1.284585    50App    1.286953  
      51App    1.288383   110Ap     1.288437    52App    1.291442  
     111Ap     1.292084    53App    1.296881   112Ap     1.307126  
     113Ap     1.312070    54App    1.332034   114Ap     1.369463  
      55App    1.377013   115Ap     1.382818   116Ap     1.401786  
     117Ap     1.431566    56App    1.461083   118Ap     1.464033  
     119Ap     1.467342   120Ap     1.507931   121Ap     1.531378  
     122Ap     1.564830   123Ap     1.596579    57App    1.597335  
      58App    1.602947   124Ap     1.603973   125Ap     1.617774  
      59App    1.649059   126Ap     1.660691   127Ap     1.671236  
     128Ap     1.703040   129Ap     1.717549   130Ap     1.720053  
      60App    1.725524   131Ap     1.765383    61App    1.776636  
      62App    1.804031   132Ap     1.817144    63App    1.930567  
     133Ap     1.931428   134Ap     1.935160    64App    1.937204  
      65App    1.945893   135Ap     1.961939    66App    1.984162  
     136Ap     1.992623   137Ap     2.021271   138Ap     2.037153  
      67App    2.075543   139Ap     2.076957   140Ap     2.087109  
     141Ap     2.101146   142Ap     2.136711   143Ap     2.203586  
      68App    2.264443   144Ap     2.343964   145Ap     2.393865  
     146Ap     2.478826   147Ap     2.503129   148Ap     2.547963  
     149Ap     2.626621    69App    2.645689    70App    2.697407  
     150Ap     2.724185    71App    2.782789   151Ap     2.848228  
     152Ap     2.891221   153Ap     2.921068    72App    2.968983  
     154Ap     2.980915   155Ap     3.013247   156Ap     3.016894  
     157Ap     3.069980    73App    3.076161    74App    3.094995  
     158Ap     3.122623   159Ap     3.137692   160Ap     3.151831  
      75App    3.160804    76App    3.224278    77App    3.244432  
     161Ap     3.251890    78App    3.282086   162Ap     3.295468  
     163Ap     3.331004   164Ap     3.367280    79App    3.376962  
     165Ap     3.378764    80App    3.387520    81App    3.393650  
     166Ap     3.403081    82App    3.420316   167Ap     3.424450  
      83App    3.450153   168Ap     3.456977   169Ap     3.511117  
     170Ap     3.521988   171Ap     3.559538    84App    3.569822  
      85App    3.614218   172Ap     3.643806    86App    3.648604  
      87App    3.649477   173Ap     3.649488    88App    3.650113  
     174Ap     3.651944   175Ap     3.656262   176Ap     3.660739  
     177Ap     3.679120   178Ap     3.684800    89App    3.688680  
      90App    3.717878   179Ap     3.736256    91App    3.745151  
     180Ap     3.757074   181Ap     3.787889    92App    3.832184  
     182Ap     3.842398   183Ap     3.888747    93App    3.916032  
     184Ap     3.964061    94App    3.993237   185Ap     4.018878  
     186Ap     4.034976    95App    4.038886    96App    4.109129  
     187Ap     4.128699    97App    4.138528   188Ap     4.144861  
     189Ap     4.193915    98App    4.222039   190Ap     4.223833  
      99App    4.268750   100App    4.296654   191Ap     4.299695  
     101App    4.317022   192Ap     4.319545   193Ap     4.330677  
     102App    4.335792   194Ap     4.370359   103App    4.383488  
     195Ap     4.414058   104App    4.439009   196Ap     4.447400  
     105App    4.478219   197Ap     4.521118   198Ap     4.523084  
     106App    4.540244   199Ap     4.562970   200Ap     4.596418  
     201Ap     4.627641   202Ap     4.657067   203Ap     4.673978  
     204Ap     4.697525   205Ap     4.720197   107App    4.757300  
     206Ap     4.811432   207Ap     4.857149   208Ap     4.910520  
     209Ap     4.968058   210Ap     5.005285   211Ap     5.029063  
     212Ap     5.053455   108App    5.067751   109App    5.072987  
     213Ap     5.089914   110App    5.106104   214Ap     5.120747  
     111App    5.135623   112App    5.177977   215Ap     5.208984  
     113App    5.234570   114App    5.291904   216Ap     5.339066  
     217Ap     5.359028   115App    5.359999   218Ap     5.433497  
     219Ap     5.474026   116App    5.489627   117App    5.491437  
     220Ap     5.549054   221Ap     5.590025   118App    5.611100  
     222Ap     5.649039   119App    5.655311   223Ap     5.658873  
     120App    5.703020   224Ap     5.720943   225Ap     5.768299  
     121App    5.840472   226Ap     5.866991   122App    5.891254  
     227Ap     5.914569   123App    5.937100   124App    5.960994  
     228Ap     5.972975   229Ap     6.041867   230Ap     6.084852  
     125App    6.113972   231Ap     6.132012   126App    6.180723  
     232Ap     6.198684   233Ap     6.243011   234Ap     6.268517  
     235Ap     6.417152   236Ap     6.539342   237Ap     6.698005  
     238Ap     6.830456   239Ap     6.915406   240Ap     7.070928  
     241Ap     7.146126   242Ap     7.223604   243Ap     7.262973  
     244Ap     7.416087   245Ap    24.508479   246Ap    24.820352  
     247Ap    34.111878   248Ap    34.175210   249Ap    34.621262  
     127App   35.397106   250Ap    35.402013   251Ap    35.443028  
     252Ap    43.635913   253Ap   118.848256  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50677248482566

   => Energetics <=

    Nuclear Repulsion Energy =            283.2496349624290701
    One-Electron Energy =               -1410.1024278982970372
    Two-Electron Energy =                 586.3460204510422500
    Total Energy =                       -540.5067724848256603



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:   266.0684      Y:    94.3319      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -275.6972      Y:   -97.2161      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.6288      Y:    -2.8842      Z:     0.0000     Total:    10.0515

  Dipole Moment: [D]
     X:   -24.4739      Y:    -7.3309      Z:     0.0000     Total:    25.5483


*** tstop() called on g5 at Tue Mar 12 15:58:40 2019
Module time:
	user time   =      63.35 seconds =       1.06 minutes
	system time =       0.85 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    4733.56 seconds =      78.89 minutes
	system time =      78.05 seconds =       1.30 minutes
	total time  =       1690 seconds =      28.17 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:58:40 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5067724848256603 [Eh]
	 Singles Energy            =      -0.0000000000003864 [Eh]
	 Same-Spin Energy          =      -0.4518006860029485 [Eh]
	 Opposite-Spin Energy      =      -1.1880652793792126 [Eh]
	 Correlation Energy        =      -1.6398659653825476 [Eh]
	 Total Energy              =    -542.1466384502082292 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1506002286676495 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4256783352550551 [Eh]
	 SCS Correlation Energy    =      -1.5762785639230910 [Eh]
	 SCS Total Energy          =    -542.0830510487487572 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:58:45 2019
Module time:
	user time   =      16.50 seconds =       0.28 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4750.06 seconds =      79.17 minutes
	system time =      78.64 seconds =       1.31 minutes
	total time  =       1695 seconds =      28.25 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14663845020823)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045655733074        0.000000000000        0.000000000000
        2     -542.146638450208      -63.367614337399      -63.367614337399

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.0   -63.367614
Molecule: Setting geometry variable R to 4.100000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:58:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.731722964611     2.002581870671     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13914  B =      0.00356  C =      0.00347 [cm^-1]
  Rotational constants: A =   4171.37808  B =    106.65033  C =    104.06234 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7793482787E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.94841956767340   -3.09484e+01   2.38969e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -159.30874900489715   -1.28360e+02   2.69645e-01 
   @DF-RHF iter   2:  -290.16241348929987   -1.30854e+02   1.55386e-01 DIIS
   @DF-RHF iter   3:  -295.15326270277421   -4.99085e+00   3.31781e-02 DIIS
   @DF-RHF iter   4:  -296.67614299301204   -1.52288e+00   8.08672e-03 DIIS
   @DF-RHF iter   5:  -296.72282672559618   -4.66837e-02   1.59402e-03 DIIS
   @DF-RHF iter   6:  -296.72568674293120   -2.86002e-03   1.36611e-04 DIIS
   @DF-RHF iter   7:  -296.72573607423510   -4.93313e-05   2.34365e-05 DIIS
   @DF-RHF iter   8:  -296.72573854588882   -2.47165e-06   5.07532e-06 DIIS
   @DF-RHF iter   9:  -296.72573863103662   -8.51478e-08   4.81895e-07 DIIS
   @DF-RHF iter  10:  -296.72573863199528   -9.58664e-10   1.70147e-07 DIIS
   @DF-RHF iter  11:  -296.72573863204940   -5.41149e-11   1.16515e-08 DIIS
   @DF-RHF iter  12:  -296.72573863205002   -6.25278e-13   1.80696e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435009     2Ap    -5.283502     3Ap    -5.283330  
       1App   -5.283315     4Ap    -1.977019     5Ap    -1.976966  
       2App   -1.976950     3App   -1.976769     6Ap    -1.976769  
       7Ap    -0.582094     4App   -0.103672     8Ap    -0.103651  
       9Ap    -0.103229  

    Virtual:                                                              

      10Ap     0.161698    11Ap     0.212036    12Ap     0.247622  
      13Ap     0.297803     5App    0.306299    14Ap     0.313794  
      15Ap     0.373442    16Ap     0.400513    17Ap     0.419449  
       6App    0.470997    18Ap     0.474689    19Ap     0.552511  
      20Ap     0.570834     7App    0.595590    21Ap     0.612359  
      22Ap     0.667603    23Ap     0.674204     8App    0.691966  
      24Ap     0.723807    25Ap     0.772192     9App    0.773788  
      26Ap     0.823064    10App    0.823829    27Ap     0.845163  
      28Ap     0.849296    29Ap     0.863704    11App    0.891569  
      30Ap     0.891573    12App    0.891686    31Ap     0.891909  
      32Ap     0.895177    13App    0.932286    33Ap     0.982319  
      34Ap     1.021784    35Ap     1.064980    36Ap     1.158714  
      37Ap     1.185546    38Ap     1.306414    39Ap     1.354629  
      14App    1.595022    40Ap     1.658761    41Ap     1.731178  
      42Ap     1.770081    43Ap     1.816820    44Ap     1.828109  
      45Ap     1.851543    46Ap     1.932016    15App    2.016431  
      47Ap     2.018874    16App    2.106154    48Ap     2.137019  
      17App    2.143726    49Ap     2.168597    18App    2.221891  
      50Ap     2.248202    19App    2.255792    51Ap     2.289956  
      20App    2.300851    52Ap     2.348218    21App    2.354943  
      53Ap     2.398861    54Ap     2.429804    55Ap     2.439675  
      22App    2.467515    56Ap     2.504701    23App    2.528986  
      57Ap     2.656167    58Ap     2.705950    59Ap     2.729992  
      24App    2.761355    60Ap     2.781498    61Ap     2.917506  
      25App    2.918438    26App    2.931281    62Ap     3.006632  
      63Ap     3.034785    64Ap     3.118794    27App    3.192645  
      65Ap     3.201061    66Ap     3.228788    67Ap     3.288973  
      68Ap     3.324356    69Ap     3.425309    70Ap     3.502124  
      28App    3.521087    71Ap     3.573177    72Ap     3.653687  
      73Ap     3.954477    29App    3.985638    30App    4.011468  
      31App    4.071649    32App    4.114830    33App    4.142599  
      34App    4.184891    35App    4.293066    74Ap     4.319068  
      75Ap     4.351475    36App    4.420361    76Ap     4.425674  
      37App    4.447930    77Ap     4.506964    78Ap     4.672320  
      79Ap     4.829313    80Ap     4.939219    81Ap     5.053400  
      82Ap     5.100641    38App    5.243155    83Ap     5.273821  
      84Ap     5.475572    85Ap     5.898412    86Ap     6.244583  
      87Ap     6.276181    88Ap     6.367400    89Ap     6.404773  
      39App   19.427939    90Ap    19.429957    91Ap    19.467008  
      92Ap    19.507748    93Ap    19.740046    94Ap    26.743834  
      95Ap    26.881643    96Ap    26.982216    97Ap    56.647747  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72573863205002

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3269252831053109
    Two-Electron Energy =                 228.6011866510552863
    Total Energy =                       -296.7257386320500245


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.731722964611     2.002581870671     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13914  B =      0.00356  C =      0.00347 [cm^-1]
  Rotational constants: A =   4171.37808  B =    106.65033  C =    104.06234 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5233698340E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73026812094963   -2.96730e+02   1.24522e-03 
   @DF-RHF iter   1:  -296.74249523458155   -1.22271e-02   1.64425e-04 
   @DF-RHF iter   2:  -296.74355922760583   -1.06399e-03   4.97730e-05 DIIS
   @DF-RHF iter   3:  -296.74369799285677   -1.38765e-04   9.28499e-06 DIIS
   @DF-RHF iter   4:  -296.74370077824864   -2.78539e-06   3.14929e-06 DIIS
   @DF-RHF iter   5:  -296.74370104459246   -2.66344e-07   5.50504e-07 DIIS
   @DF-RHF iter   6:  -296.74370106383140   -1.92389e-08   2.73369e-07 DIIS
   @DF-RHF iter   7:  -296.74370106562833   -1.79693e-09   5.78988e-08 DIIS
   @DF-RHF iter   8:  -296.74370106584297   -2.14641e-10   9.09553e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464946     2Ap    -5.313130     1App   -5.313130  
       3Ap    -5.313129     4Ap    -2.007029     5Ap    -2.007028  
       2App   -2.007028     6Ap    -2.007026     3App   -2.007026  
       7Ap    -0.607937     4App   -0.126313     8Ap    -0.126307  
       9Ap    -0.126279  

    Virtual:                                                              

      10Ap     0.110690    11Ap     0.140664    12Ap     0.168689  
       5App    0.182740    13Ap     0.183978    14Ap     0.192805  
      15Ap     0.198241     6App    0.198690    16Ap     0.216451  
      17Ap     0.225874    18Ap     0.246922     7App    0.254867  
      19Ap     0.268143     8App    0.277341    20Ap     0.280258  
      21Ap     0.296883    22Ap     0.302671    23Ap     0.309509  
       9App    0.321908    10App    0.324985    24Ap     0.338316  
      11App    0.344887    25Ap     0.346896    12App    0.352091  
      26Ap     0.356140    27Ap     0.359723    28Ap     0.369149  
      29Ap     0.374885    30Ap     0.389112    13App    0.403750  
      31Ap     0.409723    14App    0.410751    32Ap     0.415210  
      15App    0.419477    33Ap     0.433050    34Ap     0.449893  
      35Ap     0.453912    16App    0.455727    36Ap     0.467798  
      17App    0.476804    37Ap     0.480099    38Ap     0.484997  
      39Ap     0.497469    18App    0.515361    40Ap     0.524394  
      19App    0.530743    41Ap     0.536190    42Ap     0.549693  
      20App    0.551295    43Ap     0.553915    21App    0.565700  
      44Ap     0.573584    22App    0.575168    45Ap     0.581916  
      46Ap     0.593373    47Ap     0.613918    48Ap     0.630867  
      49Ap     0.639842    23App    0.644475    50Ap     0.648899  
      51Ap     0.652335    24App    0.663885    52Ap     0.668810  
      53Ap     0.682805    54Ap     0.707974    25App    0.709974  
      55Ap     0.716474    26App    0.718570    56Ap     0.720040  
      27App    0.725243    57Ap     0.731911    28App    0.736037  
      29App    0.740067    58Ap     0.742479    59Ap     0.759740  
      30App    0.764996    60Ap     0.774725    31App    0.788935  
      61Ap     0.792949    62Ap     0.806702    63Ap     0.816748  
      64Ap     0.824356    65Ap     0.845331    66Ap     0.860846  
      32App    0.866216    67Ap     0.872884    68Ap     0.878981  
      33App    0.902757    34App    0.929027    69Ap     0.929040  
      70Ap     0.961773    71Ap     0.974691    35App    0.989520  
      72Ap     1.006793    73Ap     1.017430    74Ap     1.028596  
      75Ap     1.054977    76Ap     1.094729    77Ap     1.111042  
      36App    1.123900    78Ap     1.131398    79Ap     1.191530  
      80Ap     1.242061    81Ap     1.304131    37App    1.318573  
      82Ap     1.345939    38App    1.377887    83Ap     1.380066  
      39App    1.386961    84Ap     1.387002    40App    1.387100  
      85Ap     1.388686    41App    1.390002    86Ap     1.396761  
      42App    1.407678    87Ap     1.410690    88Ap     1.424115  
      89Ap     1.430071    43App    1.453994    90Ap     1.461128  
      91Ap     1.478093    44App    1.485578    45App    1.488037  
      92Ap     1.490092    93Ap     1.509494    46App    1.523610  
      94Ap     1.536861    95Ap     1.571674    96Ap     1.576424  
      47App    1.585578    97Ap     1.592887    48App    1.609746  
      98Ap     1.626133    99Ap     1.641488    49App    1.647446  
     100Ap     1.648938    50App    1.674356   101Ap     1.684704  
     102Ap     1.688276    51App    1.697366   103Ap     1.702636  
      52App    1.705355   104Ap     1.706572   105Ap     1.730358  
     106Ap     1.742381    53App    1.747697   107Ap     1.765535  
      54App    1.793902   108Ap     1.795535   109Ap     1.809879  
     110Ap     1.824122   111Ap     1.855904   112Ap     1.880674  
      55App    1.886190   113Ap     1.886450   114Ap     1.907048  
      56App    1.933559   115Ap     1.937630    57App    2.017833  
     116Ap     2.018560    58App    2.029555   117Ap     2.030082  
      59App    2.037589   118Ap     2.050497   119Ap     2.071101  
     120Ap     2.092664   121Ap     2.136009    60App    2.151869  
     122Ap     2.165067   123Ap     2.213911    61App    2.222311  
     124Ap     2.249458    62App    2.256799   125Ap     2.367357  
     126Ap     2.402191    63App    2.454892   127Ap     2.463719  
      64App    2.472380   128Ap     2.492908   129Ap     2.547952  
     130Ap     2.579695   131Ap     2.590990    65App    2.676675  
     132Ap     2.687734    66App    2.757341   133Ap     2.785928  
     134Ap     2.864231   135Ap     2.944609   136Ap     2.972947  
     137Ap     3.128214   138Ap     3.180468   139Ap     3.186743  
     140Ap     3.306568   141Ap     3.336549   142Ap     3.542325  
     143Ap     3.587671    67App    3.707177   144Ap     3.734889  
      68App    3.748985   145Ap     3.748995    69App    3.749044  
     146Ap     3.750025    70App    3.750299   147Ap     3.756153  
     148Ap     3.777021    71App    3.783960    72App    3.828271  
      73App    3.904632   149Ap     3.917526    74App    3.923607  
      75App    3.938855    76App    3.967413   150Ap     3.983697  
      77App    4.008466   151Ap     4.015891    78App    4.098672  
      79App    4.104806   152Ap     4.107465   153Ap     4.125497  
     154Ap     4.143443   155Ap     4.208486   156Ap     4.229750  
      80App    4.255955   157Ap     4.277944   158Ap     4.303447  
      81App    4.319002   159Ap     4.322724   160Ap     4.393281  
      82App    4.400254    83App    4.440531   161Ap     4.451018  
      84App    4.468601   162Ap     4.483069   163Ap     4.524637  
      85App    4.557136   164Ap     4.569517   165Ap     4.626296  
     166Ap     4.658548    86App    4.666738    87App    4.670386  
     167Ap     4.675113    88App    4.699432   168Ap     4.724685  
      89App    4.728742   169Ap     4.745275    90App    4.767406  
      91App    4.773903   170Ap     4.782833   171Ap     4.801165  
     172Ap     4.817745   173Ap     4.856232    92App    4.861482  
      93App    4.869407   174Ap     4.871269    94App    4.907111  
      95App    4.912584   175Ap     4.918216   176Ap     4.931801  
      96App    4.933214   177Ap     4.945883    97App    4.950290  
     178Ap     4.958390    98App    4.958960   179Ap     4.976934  
      99App    4.991615   180Ap     5.004509   181Ap     5.037643  
     182Ap     5.055985   183Ap     5.092553   100App    5.092648  
     184Ap     5.116278   101App    5.123543   185Ap     5.162355  
     186Ap     5.197773   102App    5.198266   187Ap     5.254586  
     188Ap     5.260733   103App    5.306647   189Ap     5.315355  
     190Ap     5.351402   191Ap     5.392898   192Ap     5.461263  
     193Ap     5.486347   104App    5.514824   194Ap     5.519181  
     195Ap     5.562655   196Ap     5.589007   197Ap     5.635446  
     198Ap     5.702639   199Ap     5.810103   200Ap     5.861655  
     201Ap     5.885618   202Ap     5.948656   203Ap     5.957145  
     105App    6.001052   204Ap     6.097112   106App    6.115207  
     205Ap     6.227365   206Ap     6.240861   107App    6.258713  
     108App    6.343673   207Ap     6.380179   109App    6.400216  
     110App    6.483303   208Ap     6.500563   111App    6.502194  
     112App    6.543915   209Ap     6.582868   113App    6.629637  
     210Ap     6.648389   114App    6.785894   211Ap     6.791667  
     212Ap     6.821329   115App    6.822137   213Ap     6.961983  
     214Ap     7.003228   116App    7.088418   215Ap     7.144958  
     216Ap     7.165496   117App    7.231987   118App    7.325583  
     217Ap     7.333797   119App    7.368257   120App    7.411521  
     121App    7.446338   122App    7.451890   218Ap     7.487048  
     123App    7.547470   124App    7.595574   219Ap     7.624069  
     220Ap     7.701102   125App    7.778219   221Ap     7.866467  
     126App    7.923389   222Ap     7.955302   223Ap     7.984665  
     224Ap     8.084295   225Ap     8.128334   226Ap     8.206196  
     227Ap     8.363409   228Ap     8.404845   229Ap     8.714559  
     230Ap     8.749726   231Ap     8.862806   232Ap     8.882287  
     233Ap     8.966665   234Ap     9.460732   235Ap     9.499564  
     236Ap     9.541564   237Ap     9.615845   238Ap     9.839739  
     239Ap     9.864773   240Ap    11.508296   241Ap    11.698483  
     242Ap    14.970525   243Ap    15.021486   244Ap    15.377507  
     127App   35.497091   245Ap    35.501997   246Ap    35.541871  
     247Ap    43.732253   248Ap    67.398621   249Ap    67.587825  
     250Ap    94.722184   251Ap    94.798914   252Ap    95.261140  
     253Ap   118.947733  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74370106584297

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6347857507654453
    Two-Electron Energy =                 227.8910846849225038
    Total Energy =                       -296.7437010658429699



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:   270.7847      Y:    94.6083      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -281.6184      Y:   -98.3933      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.8338      Y:    -3.7851      Z:     0.0000     Total:    11.4759

  Dipole Moment: [D]
     X:   -27.5367      Y:    -9.6206      Z:     0.0000     Total:    29.1689


*** tstop() called on g5 at Tue Mar 12 15:59:04 2019
Module time:
	user time   =      55.32 seconds =       0.92 minutes
	system time =       0.61 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    4806.02 seconds =      80.10 minutes
	system time =      79.27 seconds =       1.32 minutes
	total time  =       1714 seconds =      28.57 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:59:04 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437010658429699 [Eh]
	 Singles Energy            =      -0.0000000000002864 [Eh]
	 Same-Spin Energy          =      -0.2116803398417546 [Eh]
	 Opposite-Spin Energy      =      -0.3802913638405589 [Eh]
	 Correlation Energy        =      -0.5919717036826000 [Eh]
	 Total Energy              =    -297.3356727695255586 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705601132805848 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4563496366086707 [Eh]
	 SCS Correlation Energy    =      -0.5269097498895420 [Eh]
	 SCS Total Energy          =    -297.2706108157325389 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:59:08 2019
Module time:
	user time   =      12.23 seconds =       0.20 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4818.25 seconds =      80.30 minutes
	system time =      79.64 seconds =       1.33 minutes
	total time  =       1718 seconds =      28.63 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33567276952556)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:59:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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)           5.731722964611     2.002581870671     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13914  B =      0.00356  C =      0.00347 [cm^-1]
  Rotational constants: A =   4171.37808  B =    106.65033  C =    104.06234 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7793482787E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127066806747   -2.41091e+02   8.26424e-02 
   @DF-RHF iter   1:  -243.22959883574825   -2.13833e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36107107921464   -1.31472e-01   4.24451e-03 DIIS
   @DF-RHF iter   3:  -243.38496945306127   -2.38984e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723756041648   -2.26811e-03   2.56586e-04 DIIS
   @DF-RHF iter   5:  -243.38738772466542   -1.50164e-04   9.38012e-05 DIIS
   @DF-RHF iter   6:  -243.38741269546264   -2.49708e-05   2.12651e-05 DIIS
   @DF-RHF iter   7:  -243.38741394579850   -1.25034e-06   5.98274e-06 DIIS
   @DF-RHF iter   8:  -243.38741403446906   -8.86706e-08   1.56361e-06 DIIS
   @DF-RHF iter   9:  -243.38741404111516   -6.64610e-09   4.45982e-07 DIIS
   @DF-RHF iter  10:  -243.38741404169821   -5.83043e-10   1.59527e-07 DIIS
   @DF-RHF iter  11:  -243.38741404176383   -6.56257e-11   4.51237e-08 DIIS
   @DF-RHF iter  12:  -243.38741404177080   -6.96332e-12   1.71306e-08 DIIS
   @DF-RHF iter  13:  -243.38741404177185   -1.05160e-12   6.00893e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793842     2Ap   -15.792119     3Ap   -15.791976  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525462  
       7Ap    -1.389838     8Ap    -1.375725     9Ap    -1.136076  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940646  
      13Ap    -0.865170    14Ap    -0.861587     1App   -0.827972  
      15Ap    -0.801285     2App   -0.746795    16Ap    -0.727889  
       3App   -0.623849     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.018908     5App    0.006778    18Ap     0.015724  
      19Ap     0.028164    20Ap     0.047275    21Ap     0.073999  
      22Ap     0.087982    23Ap     0.114936     6App    0.116607  
      24Ap     0.119308    25Ap     0.165280     7App    0.167465  
      26Ap     0.181790    27Ap     0.187727    28Ap     0.225551  
      29Ap     0.314436    30Ap     0.325715    31Ap     0.368769  
       8App    0.470427    32Ap     0.496811    33Ap     0.519386  
       9App    0.533819    34Ap     0.545102    35Ap     0.564993  
      36Ap     0.575523    37Ap     0.696953    38Ap     0.701453  
      10App    0.723508    39Ap     0.724587    40Ap     0.742700  
      41Ap     0.775734    42Ap     0.786134    11App    0.817742  
      12App    0.839295    43Ap     0.857610    44Ap     0.878732  
      45Ap     0.909113    13App    0.927058    46Ap     0.935158  
      47Ap     0.945642    48Ap     0.983176    14App    0.983277  
      49Ap     0.985367    15App    0.985370    50Ap     0.989670  
      16App    1.086549    51Ap     1.087957    52Ap     1.096921  
      53Ap     1.106052    54Ap     1.130565    55Ap     1.195038  
      17App    1.219654    18App    1.288366    56Ap     1.297402  
      19App    1.300199    20App    1.378069    21App    1.397812  
      57Ap     1.404736    58Ap     1.433844    59Ap     1.515063  
      22App    1.618360    23App    1.666594    60Ap     1.743838  
      61Ap     1.786134    24App    1.849555    62Ap     1.882385  
      25App    1.891278    63Ap     1.927365    26App    1.939906  
      64Ap     1.951732    65Ap     1.975955    66Ap     2.001517  
      67Ap     2.013000    27App    2.066013    68Ap     2.093299  
      69Ap     2.106314    70Ap     2.164529    71Ap     2.269875  
      72Ap     2.331169    73Ap     2.416562    28App    2.423634  
      74Ap     2.430860    75Ap     2.501885    76Ap     2.561884  
      29App    2.595256    77Ap     2.631198    30App    2.652801  
      31App    2.686290    32App    2.778284    78Ap     2.801620  
      33App    2.927552    34App    2.972887    79Ap     3.067676  
      35App    3.115648    80Ap     3.138287    81Ap     3.164741  
      82Ap     3.182287    83Ap     3.258879    84Ap     3.338991  
      85Ap     3.388022    86Ap     3.419512    87Ap     3.808737  
      88Ap     3.872986    36App    7.735252    89Ap     7.736047  
      90Ap     7.751629    91Ap     9.157305    92Ap    10.166738  
      37App   10.166750    93Ap    10.167156    38App   10.167157  
      94Ap    10.168343    39App   53.949654    95Ap    53.953014  
      96Ap    54.017346    97Ap   128.347843  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741404177185

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388362916622555
    Two-Electron Energy =                 266.1083903655630252
    Total Energy =                       -243.3874140417718763


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.731722964611     2.002581870671     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13914  B =      0.00356  C =      0.00347 [cm^-1]
  Rotational constants: A =   4171.37808  B =    106.65033  C =    104.06234 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5233698340E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52211435454197   -2.43522e+02   1.33603e-02 
   @DF-RHF iter   1:  -243.66289709610621   -1.40783e-01   4.22520e-04 
   @DF-RHF iter   2:  -243.66383344327511   -9.36347e-04   7.48737e-05 DIIS
   @DF-RHF iter   3:  -243.66389717296227   -6.37297e-05   2.75914e-05 DIIS
   @DF-RHF iter   4:  -243.66390664562758   -9.47267e-06   7.09484e-06 DIIS
   @DF-RHF iter   5:  -243.66390760796975   -9.62342e-07   1.83134e-06 DIIS
   @DF-RHF iter   6:  -243.66390765971994   -5.17502e-08   6.80434e-07 DIIS
   @DF-RHF iter   7:  -243.66390766843082   -8.71088e-09   1.36062e-07 DIIS
   @DF-RHF iter   8:  -243.66390766877481   -3.43988e-10   5.53222e-08 DIIS
   @DF-RHF iter   9:  -243.66390766883228   -5.74687e-11   1.33788e-08 DIIS
   @DF-RHF iter  10:  -243.66390766883765   -5.37170e-12   5.25960e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789430     3Ap   -15.787256  
       4Ap   -11.595722     5Ap   -11.440115     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938348  
      13Ap    -0.861701    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622280     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.085130    18Ap    -0.058770    19Ap    -0.053161  
       5App   -0.035984    20Ap    -0.032628    21Ap    -0.024258  
       6App   -0.011563    22Ap    -0.011409    23Ap    -0.008163  
      24Ap     0.001475     7App    0.017765    25Ap     0.026033  
      26Ap     0.039681     8App    0.047548    27Ap     0.049270  
      28Ap     0.060339     9App    0.061333    10App    0.072219  
      29Ap     0.073789    30Ap     0.093663    31Ap     0.099223  
      11App    0.103676    12App    0.118240    32Ap     0.118624  
      33Ap     0.121589    13App    0.123378    34Ap     0.131769  
      35Ap     0.139621    14App    0.139922    36Ap     0.149573  
      37Ap     0.152901    15App    0.161021    38Ap     0.165125  
      39Ap     0.169372    40Ap     0.171646    16App    0.182516  
      41Ap     0.182571    17App    0.189911    42Ap     0.203486  
      43Ap     0.215453    44Ap     0.220962    45Ap     0.225093  
      18App    0.227540    46Ap     0.239874    47Ap     0.250944  
      19App    0.256787    48Ap     0.258147    49Ap     0.274576  
      50Ap     0.281934    20App    0.282404    51Ap     0.299850  
      21App    0.307438    52Ap     0.316104    53Ap     0.324297  
      22App    0.329610    23App    0.337484    54Ap     0.340285  
      55Ap     0.350935    56Ap     0.360104    57Ap     0.367859  
      58Ap     0.377849    24App    0.381075    59Ap     0.392503  
      60Ap     0.404942    25App    0.412141    61Ap     0.413146  
      62Ap     0.417336    63Ap     0.428172    64Ap     0.437689  
      26App    0.440368    65Ap     0.448189    66Ap     0.456767  
      27App    0.474851    67Ap     0.486659    68Ap     0.514343  
      28App    0.519906    69Ap     0.525410    29App    0.537843  
      30App    0.561069    70Ap     0.561699    71Ap     0.569703  
      31App    0.589657    72Ap     0.597971    32App    0.609401  
      73Ap     0.617720    74Ap     0.621069    33App    0.621201  
      34App    0.629793    75Ap     0.634875    76Ap     0.643865  
      77Ap     0.648779    35App    0.653795    78Ap     0.669292  
      79Ap     0.691782    80Ap     0.705475    81Ap     0.714109  
      36App    0.737746    82Ap     0.751987    83Ap     0.760796  
      37App    0.761795    84Ap     0.768219    38App    0.786492  
      85Ap     0.791147    86Ap     0.809117    87Ap     0.829356  
      88Ap     0.863703    89Ap     0.880949    90Ap     0.891349  
      39App    0.927100    91Ap     0.931156    92Ap     0.950091  
      40App    0.961637    93Ap     0.964646    94Ap     0.979993  
      41App    0.981271    95Ap     1.007834    96Ap     1.017236  
      97Ap     1.037020    42App    1.055362    43App    1.065249  
      98Ap     1.071301    44App    1.088924    99Ap     1.103720  
      45App    1.112002   100Ap     1.131039   101Ap     1.141985  
      46App    1.167050   102Ap     1.178736   103Ap     1.201385  
      47App    1.204768   104Ap     1.239933    48App    1.240263  
     105Ap     1.283056    49App    1.286477   106Ap     1.301946  
     107Ap     1.337687    50App    1.368169   108Ap     1.368388  
     109Ap     1.379179   110Ap     1.409601   111Ap     1.436854  
     112Ap     1.462588   113Ap     1.491382    51App    1.505333  
     114Ap     1.516499    52App    1.553011   115Ap     1.569224  
     116Ap     1.598734   117Ap     1.619936   118Ap     1.633297  
      53App    1.639530   119Ap     1.670611    54App    1.679266  
      55App    1.714086   120Ap     1.731426   121Ap     1.845644  
      56App    1.849834    57App    1.866188   122Ap     1.869719  
      58App    1.877157    59App    1.878484   123Ap     1.878504  
     124Ap     1.879204    60App    1.881321   125Ap     1.891361  
      61App    1.892502   126Ap     1.906944   127Ap     1.931649  
     128Ap     1.940069   129Ap     1.951866    62App    1.979523  
     130Ap     1.987708   131Ap     1.991393   132Ap     2.001773  
     133Ap     2.040577   134Ap     2.106447    63App    2.174677  
      64App    2.212783   135Ap     2.213030    65App    2.217803  
     136Ap     2.221111   137Ap     2.254798   138Ap     2.257504  
     139Ap     2.298885   140Ap     2.383720   141Ap     2.408454  
     142Ap     2.452489   143Ap     2.530350    66App    2.549125  
      67App    2.601906   144Ap     2.630242    68App    2.689239  
     145Ap     2.753457   146Ap     2.799390   147Ap     2.829404  
     148Ap     2.880957    69App    2.883783   149Ap     2.912161  
     150Ap     2.929583   151Ap     2.974387    70App    2.991885  
      71App    3.002661   152Ap     3.030628   153Ap     3.044013  
     154Ap     3.055223    72App    3.064473    73App    3.138284  
      74App    3.157986   155Ap     3.158065    75App    3.186040  
     156Ap     3.204478   157Ap     3.235041   158Ap     3.273385  
      76App    3.281203   159Ap     3.283812    77App    3.294952  
      78App    3.299024   160Ap     3.304253    79App    3.325684  
     161Ap     3.332850    80App    3.352545   162Ap     3.365185  
     163Ap     3.418273   164Ap     3.428374   165Ap     3.463365  
      81App    3.486680    82App    3.521724   166Ap     3.549337  
     167Ap     3.566673   168Ap     3.586965    83App    3.589961  
      84App    3.629294   169Ap     3.638305    85App    3.657427  
     170Ap     3.662897   171Ap     3.694406    86App    3.735217  
     172Ap     3.745754   173Ap     3.799475    87App    3.822596  
     174Ap     3.876336    88App    3.901576   175Ap     3.929693  
      89App    3.932401   176Ap     3.942588    90App    4.018711  
     177Ap     4.031950    91App    4.042519   178Ap     4.052099  
     179Ap     4.093933   180Ap     4.108623    92App    4.124409  
     181Ap     4.132414    93App    4.179526   182Ap     4.206004  
      94App    4.206268    95App    4.215585   183Ap     4.230527  
     184Ap     4.236369    96App    4.238972   185Ap     4.273459  
      97App    4.287950   186Ap     4.309904    98App    4.345452  
     187Ap     4.355872    99App    4.387267   188Ap     4.428001  
     189Ap     4.431659   100App    4.454127   190Ap     4.467359  
     191Ap     4.504911   192Ap     4.531216   193Ap     4.563254  
     194Ap     4.577240   195Ap     4.603972   196Ap     4.627533  
     101App    4.670909   197Ap     4.713026   198Ap     4.821096  
     199Ap     4.869417   200Ap     4.917394   201Ap     4.940912  
     202Ap     4.945667   102App    4.967880   103App    4.980898  
     203Ap     4.992521   104App    5.014723   204Ap     5.027171  
     105App    5.041237   106App    5.075027   205Ap     5.109659  
     107App    5.142126   108App    5.201954   206Ap     5.245438  
     109App    5.270829   207Ap     5.271426   208Ap     5.334705  
     209Ap     5.385405   110App    5.393451   111App    5.399595  
     210Ap     5.456395   211Ap     5.497065   112App    5.515837  
     212Ap     5.555375   213Ap     5.566068   113App    5.571066  
     114App    5.610389   214Ap     5.632927   215Ap     5.673747  
     115App    5.744339   216Ap     5.775158   116App    5.795208  
     217Ap     5.818978   117App    5.850975   118App    5.866634  
     218Ap     5.885137   219Ap     5.940846   220Ap     5.985967  
     119App    6.012862   221Ap     6.035115   120App    6.085278  
     222Ap     6.106475   223Ap     6.148334   224Ap     6.172556  
     225Ap     6.318427   226Ap     6.441643   227Ap     6.599689  
     228Ap     6.736341   229Ap     6.815134   230Ap     6.969205  
     231Ap     7.048183   232Ap     7.127956   233Ap     7.164402  
     234Ap     7.318633   121App   10.041777   235Ap    10.047607  
     236Ap    10.090970   122App   10.100588   123App   10.100927  
     237Ap    10.100931   124App   10.101223   238Ap    10.101497  
     239Ap    10.105599   240Ap    10.120893   125App   12.578952  
     241Ap    12.579264   126App   12.585466   242Ap    12.593789  
     243Ap    12.622373   244Ap    16.914673   245Ap    24.412193  
     246Ap    24.735289   247Ap    34.018229   248Ap    34.073832  
     249Ap    34.523067   127App   84.033067   250Ap    84.038869  
     251Ap    84.085820   252Ap    88.091890   253Ap   288.900195  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390766883765

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988391352269446
    Two-Electron Energy =                 266.3918995820619102
    Total Energy =                       -243.6639076688376804



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 15:59:27 2019
Module time:
	user time   =      58.91 seconds =       0.98 minutes
	system time =       0.81 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    4877.19 seconds =      81.29 minutes
	system time =      80.45 seconds =       1.34 minutes
	total time  =       1737 seconds =      28.95 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:59:27 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639076688376520 [Eh]
	 Singles Energy            =      -0.0000000000001104 [Eh]
	 Same-Spin Energy          =      -0.2392769279817995 [Eh]
	 Opposite-Spin Energy      =      -0.8067196414196502 [Eh]
	 Correlation Energy        =      -1.0459965694015601 [Eh]
	 Total Energy              =    -244.7099042382392042 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797589759939332 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680635697035802 [Eh]
	 SCS Correlation Energy    =      -1.0478225456976238 [Eh]
	 SCS Total Energy          =    -244.7117302145352653 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:59:31 2019
Module time:
	user time   =      13.13 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4890.32 seconds =      81.51 minutes
	system time =      80.92 seconds =       1.35 minutes
	total time  =       1741 seconds =      29.02 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70990423823920)

   ==> 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 g5
*** at Tue Mar 12 15:59:31 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            5.731722964611     2.002581870671     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13914  B =      0.00356  C =      0.00347 [cm^-1]
  Rotational constants: A =   4171.37808  B =    106.65033  C =    104.06234 [MHz]
  Nuclear repulsion =  281.795847159013988

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7793482787E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.39568250932132   -2.88396e+02   2.47401e-01 
   @DF-RHF iter   1:  -422.27319251484460   -1.33878e+02   2.48647e-01 
   @DF-RHF iter   2:  -414.28401077493891    7.98918e+00   2.12023e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -501.42782098867258   -8.71438e+01   1.20807e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -433.25219839131449    6.81756e+01   9.09620e-02 DIIS
   @DF-RHF iter   5:  -393.09152394429611    4.01607e+01   1.50037e-01 DIIS
   @DF-RHF iter   6:  -394.27030037775910   -1.17878e+00   1.45433e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   7:  -515.41661387772263   -1.21146e+02   8.28925e-02 DIIS
   @DF-RHF iter   8:  -520.35603629001037   -4.93942e+00   6.34977e-02 DIIS
   @DF-RHF iter   9:  -531.11485888562299   -1.07588e+01   3.84933e-02 DIIS
   @DF-RHF iter  10:  -540.11623661847818   -9.00138e+00   7.85003e-03 DIIS
   @DF-RHF iter  11:  -540.19510534701794   -7.88687e-02   3.10147e-03 DIIS
   @DF-RHF iter  12:  -540.20897240461215   -1.38671e-02   5.92581e-04 DIIS
   @DF-RHF iter  13:  -540.20984827128711   -8.75867e-04   2.67349e-04 DIIS
   @DF-RHF iter  14:  -540.20995500968570   -1.06738e-04   1.05965e-04 DIIS
   @DF-RHF iter  15:  -540.20998582390587   -3.08142e-05   4.01760e-05 DIIS
   @DF-RHF iter  16:  -540.20999006492912   -4.24102e-06   1.43526e-05 DIIS
   @DF-RHF iter  17:  -540.20999077600277   -7.11074e-07   3.02024e-06 DIIS
   @DF-RHF iter  18:  -540.20999080520210   -2.91993e-08   1.39947e-06 DIIS
   @DF-RHF iter  19:  -540.20999081001287   -4.81077e-09   6.31263e-07 DIIS
   @DF-RHF iter  20:  -540.20999081087780   -8.64929e-10   1.08154e-07 DIIS
   @DF-RHF iter  21:  -540.20999081092111   -4.33147e-11   3.86150e-08 DIIS
   @DF-RHF iter  22:  -540.20999081092589   -4.77485e-12   1.43396e-08 DIIS
   @DF-RHF iter  23:  -540.20999081092589    0.00000e+00   3.65742e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.709325     2Ap   -15.697828     3Ap   -15.690024  
       4Ap   -11.507950     5Ap   -11.366064     6Ap    -7.534766  
       7Ap    -5.383796     8Ap    -5.382823     1App   -5.382739  
       9Ap    -2.077336    10Ap    -2.077024     2App   -2.076936  
       3App   -2.075932    11Ap    -2.075930    12Ap    -1.432830  
      13Ap    -1.298016    14Ap    -1.281568    15Ap    -1.048989  
      16Ap    -0.947394    17Ap    -0.886744    18Ap    -0.846884  
      19Ap    -0.776531    20Ap    -0.763647     4App   -0.738735  
      21Ap    -0.711896    22Ap    -0.680926     5App   -0.661127  
      23Ap    -0.644992     6App   -0.533468     7App   -0.500609  
      24Ap    -0.204093    25Ap    -0.201110     8App   -0.200732  

    Virtual:                                                              

      26Ap     0.074715     9App    0.098079    27Ap     0.107915  
      28Ap     0.131761    29Ap     0.151549    30Ap     0.167595  
      10App    0.191679    31Ap     0.198053    32Ap     0.219132  
      33Ap     0.274870    34Ap     0.312294    35Ap     0.408244  
      36Ap     0.414871    37Ap     0.458380    11App    0.553830  
      38Ap     0.572416    39Ap     0.586366    40Ap     0.606296  
      12App    0.623532    41Ap     0.635989    42Ap     0.653238  
      43Ap     0.679282    44Ap     0.725732    13App    0.727877  
      45Ap     0.732648    46Ap     0.776551    47Ap     0.784947  
      48Ap     0.789958    49Ap     0.792470    14App    0.792560  
      50Ap     0.794407    15App    0.794414    16App    0.802375  
      51Ap     0.820650    52Ap     0.825870    53Ap     0.860039  
      17App    0.906014    54Ap     0.918254    18App    0.935679  
      55Ap     0.957382    56Ap     0.993150    19App    1.019315  
      57Ap     1.030978    58Ap     1.042774    59Ap     1.192511  
      60Ap     1.209695    61Ap     1.288057    20App    1.305829  
      21App    1.376061    62Ap     1.390674    22App    1.399695  
      23App    1.471823    24App    1.491932    63Ap     1.498864  
      64Ap     1.523793    65Ap     1.601038    25App    1.697370  
      26App    1.755710    66Ap     1.832907    67Ap     1.884252  
      27App    1.935725    68Ap     1.967739    28App    1.978580  
      69Ap     2.014729    29App    2.035432    70Ap     2.042179  
      71Ap     2.065088    72Ap     2.097243    73Ap     2.101796  
      30App    2.152222    74Ap     2.187184    75Ap     2.198464  
      76Ap     2.254244    77Ap     2.362534    78Ap     2.420182  
      31App    2.508585    79Ap     2.513641    80Ap     2.520542  
      81Ap     2.590251    82Ap     2.652814    32App    2.689613  
      83Ap     2.722646    33App    2.745570    34App    2.777642  
      35App    2.868350    84Ap     2.885066    36App    3.017290  
      37App    3.066540    85Ap     3.153343    38App    3.199401  
      86Ap     3.224511    87Ap     3.256031    88Ap     3.280329  
      89Ap     3.350303    90Ap     3.435670    91Ap     3.482326  
      92Ap     3.510282    93Ap     3.904746    94Ap     3.964951  
      39App   19.328681    95Ap    19.330583    96Ap    19.367176  
      97Ap    56.547991  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20999081092589

   => Energetics <=

    Nuclear Repulsion Energy =            281.7958471590139879
    One-Electron Energy =               -1407.2141480744476212
    Two-Electron Energy =                 585.2083101045076319
    Total Energy =                       -540.2099908109258877


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.731722964611     2.002581870671     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13914  B =      0.00356  C =      0.00347 [cm^-1]
  Rotational constants: A =   4171.37808  B =    106.65033  C =    104.06234 [MHz]
  Nuclear repulsion =  281.795847159013931

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5233698340E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34913911808962   -5.40349e+02   1.34200e-02 
   @DF-RHF iter   1:  -540.50273566576686   -1.53597e-01   4.55263e-04 
   @DF-RHF iter   2:  -540.50461869169987   -1.88303e-03   9.19519e-05 DIIS
   @DF-RHF iter   3:  -540.50478241767587   -1.63726e-04   3.64395e-05 DIIS
   @DF-RHF iter   4:  -540.50480286771835   -2.04500e-05   9.90830e-06 DIIS
   @DF-RHF iter   5:  -540.50480564921497   -2.78150e-06   2.53502e-06 DIIS
   @DF-RHF iter   6:  -540.50480577967016   -1.30455e-07   8.71319e-07 DIIS
   @DF-RHF iter   7:  -540.50480580412500   -2.44548e-08   1.98101e-07 DIIS
   @DF-RHF iter   8:  -540.50480580581791   -1.69291e-09   9.05576e-08 DIIS
   @DF-RHF iter   9:  -540.50480580609144   -2.73531e-10   2.05299e-08 DIIS
   @DF-RHF iter  10:  -540.50480580611145   -2.00089e-11   9.50050e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.703140     2Ap   -15.693820     3Ap   -15.684112  
       4Ap   -11.501131     5Ap   -11.356956     6Ap    -7.563577  
       7Ap    -5.412192     8Ap    -5.411554     1App   -5.411488  
       9Ap    -2.106143    10Ap    -2.105925     2App   -2.105851  
       3App   -2.105135    11Ap    -2.105133    12Ap    -1.441127  
      13Ap    -1.307299    14Ap    -1.291429    15Ap    -1.054418  
      16Ap    -0.949895    17Ap    -0.882633    18Ap    -0.842885  
      19Ap    -0.771837    20Ap    -0.759573     4App   -0.735611  
      21Ap    -0.706513    22Ap    -0.705851     5App   -0.657985  
      23Ap    -0.642469     6App   -0.530305     7App   -0.497628  
      24Ap    -0.225978    25Ap    -0.223337     8App   -0.223022  

    Virtual:                                                              

      26Ap     0.000964    27Ap     0.028313    28Ap     0.046388  
      29Ap     0.070652    30Ap     0.073642     9App    0.074813  
      10App    0.088414    31Ap     0.092273    11App    0.105420  
      32Ap     0.113672    33Ap     0.122830    34Ap     0.130910  
      12App    0.138430    35Ap     0.139653    36Ap     0.145064  
      13App    0.148617    37Ap     0.178580    14App    0.182025  
      38Ap     0.188106    39Ap     0.193081    15App    0.195737  
      40Ap     0.200953    41Ap     0.218203    16App    0.224293  
      42Ap     0.239023    43Ap     0.245207    44Ap     0.251554  
      17App    0.251922    45Ap     0.256975    46Ap     0.262746  
      18App    0.264128    47Ap     0.274351    19App    0.279167  
      48Ap     0.287473    20App    0.287483    49Ap     0.299025  
      50Ap     0.307332    21App    0.314347    51Ap     0.315053  
      52Ap     0.321148    53Ap     0.335384    22App    0.336256  
      54Ap     0.336433    55Ap     0.356505    56Ap     0.364950  
      23App    0.375370    57Ap     0.385288    24App    0.398465  
      58Ap     0.399595    59Ap     0.404827    25App    0.409399  
      60Ap     0.415562    26App    0.422868    61Ap     0.437203  
      62Ap     0.445341    63Ap     0.454356    64Ap     0.458510  
      27App    0.459536    65Ap     0.461962    28App    0.467948  
      66Ap     0.485910    67Ap     0.493130    68Ap     0.506080  
      29App    0.506441    69Ap     0.508725    70Ap     0.514114  
      30App    0.525361    71Ap     0.525691    72Ap     0.540829  
      73Ap     0.546882    31App    0.571409    74Ap     0.572359  
      75Ap     0.603578    76Ap     0.609511    32App    0.613172  
      33App    0.621191    77Ap     0.621259    34App    0.625112  
      78Ap     0.626530    79Ap     0.637117    35App    0.641049  
      80Ap     0.657317    36App    0.659639    81Ap     0.664249  
      82Ap     0.691458    37App    0.701706    83Ap     0.709685  
      84Ap     0.731613    38App    0.739771    85Ap     0.774388  
      86Ap     0.795317    87Ap     0.803218    39App    0.820060  
      88Ap     0.840450    89Ap     0.846517    90Ap     0.854466  
      40App    0.854687    91Ap     0.870016    41App    0.877880  
      92Ap     0.882517    93Ap     0.907142    94Ap     0.927127  
      95Ap     0.954411    96Ap     0.981465    97Ap     0.995183  
      42App    1.014148    98Ap     1.027120    99Ap     1.039726  
      43App    1.049314   100Ap     1.069401   101Ap     1.072383  
      44App    1.077721   102Ap     1.097720   103Ap     1.116812  
     104Ap     1.132430    45App    1.144178    46App    1.154043  
     105Ap     1.164494    47App    1.178458    48App    1.205355  
     106Ap     1.216947   107Ap     1.230295   108Ap     1.258747  
      49App    1.262291   109Ap     1.283642    50App    1.288768  
      51App    1.290204   110Ap     1.290231    52App    1.291208  
     111Ap     1.292452    53App    1.295584   112Ap     1.304877  
     113Ap     1.310126    54App    1.330070   114Ap     1.365048  
      55App    1.375160   115Ap     1.380155   116Ap     1.396997  
     117Ap     1.428840    56App    1.459140   118Ap     1.462166  
     119Ap     1.465610   120Ap     1.505603   121Ap     1.528645  
     122Ap     1.562502   123Ap     1.594385    57App    1.596066  
      58App    1.603481   124Ap     1.605203   125Ap     1.615792  
      59App    1.646734   126Ap     1.658034   127Ap     1.670381  
     128Ap     1.701417   129Ap     1.713802   130Ap     1.718578  
      60App    1.724089   131Ap     1.763088    61App    1.774395  
      62App    1.802227   132Ap     1.815724    63App    1.932192  
     133Ap     1.932967   134Ap     1.935115    64App    1.938790  
      65App    1.944448   135Ap     1.959390    66App    1.982373  
     136Ap     1.988194   137Ap     2.019596   138Ap     2.035234  
      67App    2.073589   139Ap     2.074973   140Ap     2.085088  
     141Ap     2.099118   142Ap     2.134332   143Ap     2.201228  
      68App    2.262888   144Ap     2.341375   145Ap     2.391625  
     146Ap     2.476981   147Ap     2.500914   148Ap     2.545209  
     149Ap     2.624560    69App    2.643480    70App    2.695430  
     150Ap     2.721665    71App    2.781047   151Ap     2.845212  
     152Ap     2.889362   153Ap     2.918548    72App    2.967584  
     154Ap     2.977972   155Ap     3.009986   156Ap     3.015062  
     157Ap     3.068140    73App    3.074846    74App    3.093195  
     158Ap     3.120747   159Ap     3.135713   160Ap     3.149823  
      75App    3.158878    76App    3.222822    77App    3.242991  
     161Ap     3.249974    78App    3.280239   162Ap     3.293699  
     163Ap     3.328723   164Ap     3.365239    79App    3.375185  
     165Ap     3.376884    80App    3.385834    81App    3.391757  
     166Ap     3.399561    82App    3.418367   167Ap     3.421828  
      83App    3.447993   168Ap     3.454414   169Ap     3.509129  
     170Ap     3.520051   171Ap     3.557657    84App    3.568541  
      85App    3.612496   172Ap     3.642668    86App    3.650455  
      87App    3.651314   173Ap     3.651336    88App    3.651505  
     174Ap     3.652431   175Ap     3.656448   176Ap     3.658994  
     177Ap     3.678226   178Ap     3.680846    89App    3.686625  
      90App    3.716271   179Ap     3.734242    91App    3.743644  
     180Ap     3.755047   181Ap     3.785878    92App    3.830370  
     182Ap     3.840517   183Ap     3.886927    93App    3.914257  
     184Ap     3.962531    94App    3.991504   185Ap     4.017293  
     186Ap     4.033189    95App    4.036549    96App    4.107471  
     187Ap     4.126683    97App    4.136626   188Ap     4.143074  
     189Ap     4.191759    98App    4.220175   190Ap     4.221634  
      99App    4.267150   100App    4.295041   191Ap     4.297868  
     101App    4.315095   192Ap     4.317777   193Ap     4.327668  
     102App    4.333613   194Ap     4.367951   103App    4.381584  
     195Ap     4.411453   104App    4.437032   196Ap     4.445668  
     105App    4.476499   197Ap     4.519411   198Ap     4.521298  
     106App    4.538800   199Ap     4.560806   200Ap     4.594555  
     201Ap     4.625621   202Ap     4.654998   203Ap     4.671965  
     204Ap     4.695712   205Ap     4.718250   107App    4.755875  
     206Ap     4.809210   207Ap     4.853509   208Ap     4.908867  
     209Ap     4.965820   210Ap     5.003703   211Ap     5.027491  
     212Ap     5.050606   108App    5.065837   109App    5.070602  
     213Ap     5.087896   110App    5.104377   214Ap     5.118891  
     111App    5.133714   112App    5.175519   215Ap     5.206903  
     113App    5.232800   114App    5.290319   216Ap     5.337110  
     217Ap     5.357405   115App    5.358457   218Ap     5.431339  
     219Ap     5.472433   116App    5.487805   117App    5.489571  
     220Ap     5.547279   221Ap     5.588092   118App    5.609299  
     222Ap     5.647163   119App    5.653982   223Ap     5.657097  
     120App    5.701298   224Ap     5.719400   225Ap     5.766366  
     121App    5.838567   226Ap     5.864955   122App    5.889283  
     227Ap     5.912645   123App    5.935663   124App    5.959185  
     228Ap     5.971350   229Ap     6.039785   230Ap     6.082843  
     125App    6.111889   231Ap     6.129978   126App    6.178838  
     232Ap     6.196819   233Ap     6.241147   234Ap     6.266182  
     235Ap     6.414590   236Ap     6.537409   237Ap     6.695880  
     238Ap     6.828362   239Ap     6.912967   240Ap     7.068711  
     241Ap     7.143934   242Ap     7.221400   243Ap     7.260167  
     244Ap     7.414116   245Ap    24.506430   246Ap    24.818842  
     247Ap    34.109438   248Ap    34.172524   249Ap    34.618100  
     127App   35.398638   250Ap    35.403512   251Ap    35.443078  
     252Ap    43.633637   253Ap   118.849077  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50480580611145

   => Energetics <=

    Nuclear Repulsion Energy =            281.7958471590139311
    One-Electron Energy =               -1407.1694006490024549
    Two-Electron Energy =                 584.8687476838771317
    Total Energy =                       -540.5048058061114489



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:   270.7847      Y:    94.6083      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -280.6340      Y:   -97.5177      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.8493      Y:    -2.9094      Z:     0.0000     Total:    10.2700

  Dipole Moment: [D]
     X:   -25.0344      Y:    -7.3949      Z:     0.0000     Total:    26.1038


*** tstop() called on g5 at Tue Mar 12 15:59:51 2019
Module time:
	user time   =      62.70 seconds =       1.04 minutes
	system time =       0.84 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    4953.05 seconds =      82.55 minutes
	system time =      81.77 seconds =       1.36 minutes
	total time  =       1761 seconds =      29.35 minutes

*** tstart() called on g5
*** at Tue Mar 12 15:59:51 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5048058061114489 [Eh]
	 Singles Energy            =      -0.0000000000003773 [Eh]
	 Same-Spin Energy          =      -0.4516909459834118 [Eh]
	 Opposite-Spin Energy      =      -1.1879011237858397 [Eh]
	 Correlation Energy        =      -1.6395920697696287 [Eh]
	 Total Energy              =    -542.1443978758810545 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1505636486611373 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4254813485430076 [Eh]
	 SCS Correlation Energy    =      -1.5760449972045221 [Eh]
	 SCS Total Energy          =    -542.0808508033160251 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 15:59:56 2019
Module time:
	user time   =      16.16 seconds =       0.27 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4969.21 seconds =      82.82 minutes
	system time =      82.30 seconds =       1.37 minutes
	total time  =       1766 seconds =      29.43 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14439787588105)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045577007765        0.000000000000        0.000000000000
        2     -542.144397875881      -62.011033541202      -62.011033541202

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.1   -62.011034
Molecule: Setting geometry variable R to 4.200000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 15:59:57 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            5.831551744235     2.008431208980     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13891  B =      0.00345  C =      0.00337 [cm^-1]
  Rotational constants: A =   4164.51788  B =    103.39339  C =    100.95523 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7794594987E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.93241168102589   -3.09324e+01   2.39554e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -158.86798800369107   -1.27936e+02   2.71248e-01 
   @DF-RHF iter   2:  -290.16454640939588   -1.31297e+02   1.56493e-01 DIIS
   @DF-RHF iter   3:  -295.14974571050971   -4.98520e+00   3.38188e-02 DIIS
   @DF-RHF iter   4:  -296.67628248947352   -1.52654e+00   8.03503e-03 DIIS
   @DF-RHF iter   5:  -296.72274725845472   -4.64648e-02   1.61192e-03 DIIS
   @DF-RHF iter   6:  -296.72559374364369   -2.84649e-03   1.30577e-04 DIIS
   @DF-RHF iter   7:  -296.72563937448689   -4.56308e-05   2.21589e-05 DIIS
   @DF-RHF iter   8:  -296.72564155740588   -2.18292e-06   4.81443e-06 DIIS
   @DF-RHF iter   9:  -296.72564163284864   -7.54428e-08   4.25255e-07 DIIS
   @DF-RHF iter  10:  -296.72564163349307   -6.44434e-10   1.50044e-07 DIIS
   @DF-RHF iter  11:  -296.72564163353388   -4.08136e-11   1.05533e-08 DIIS
   @DF-RHF iter  12:  -296.72564163353417   -2.84217e-13   1.71959e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.434747     2Ap    -5.283229     3Ap    -5.283072  
       1App   -5.283059     4Ap    -1.976745     5Ap    -1.976696  
       2App   -1.976683     3App   -1.976517     6Ap    -1.976517  
       7Ap    -0.581886     4App   -0.103469     8Ap    -0.103453  
       9Ap    -0.103086  

    Virtual:                                                              

      10Ap     0.160601    11Ap     0.210885    12Ap     0.245831  
      13Ap     0.296448     5App    0.305465    14Ap     0.312349  
      15Ap     0.371324    16Ap     0.399445    17Ap     0.417581  
       6App    0.469516    18Ap     0.473128    19Ap     0.551298  
      20Ap     0.569797     7App    0.594497    21Ap     0.611100  
      22Ap     0.666526    23Ap     0.673156     8App    0.690460  
      24Ap     0.722036    25Ap     0.770975     9App    0.772213  
      26Ap     0.823191    10App    0.824006    27Ap     0.843312  
      28Ap     0.847033    29Ap     0.860717    11App    0.891786  
      30Ap     0.891789    12App    0.891879    31Ap     0.892018  
      32Ap     0.893973    13App    0.930746    33Ap     0.980282  
      34Ap     1.015908    35Ap     1.063064    36Ap     1.156818  
      37Ap     1.183338    38Ap     1.304964    39Ap     1.353312  
      14App    1.594139    40Ap     1.657648    41Ap     1.730161  
      42Ap     1.767474    43Ap     1.814958    44Ap     1.825887  
      45Ap     1.849853    46Ap     1.930690    15App    2.015401  
      47Ap     2.017430    16App    2.105226    48Ap     2.135204  
      17App    2.141273    49Ap     2.166993    18App    2.220927  
      50Ap     2.247108    19App    2.254906    51Ap     2.287616  
      20App    2.298955    52Ap     2.346193    21App    2.353417  
      53Ap     2.397790    54Ap     2.428025    55Ap     2.437338  
      22App    2.466009    56Ap     2.503286    23App    2.527512  
      57Ap     2.654666    58Ap     2.704532    59Ap     2.728186  
      24App    2.759791    60Ap     2.780173    61Ap     2.915297  
      25App    2.916996    26App    2.929552    62Ap     3.004663  
      63Ap     3.032952    64Ap     3.116618    27App    3.191405  
      65Ap     3.199158    66Ap     3.227160    67Ap     3.287524  
      68Ap     3.322586    69Ap     3.423958    70Ap     3.500851  
      28App    3.520042    71Ap     3.571758    72Ap     3.652188  
      73Ap     3.953153    29App    3.984284    30App    4.009638  
      31App    4.069942    32App    4.113302    33App    4.141404  
      34App    4.182762    35App    4.291486    74Ap     4.317482  
      75Ap     4.349099    36App    4.418713    76Ap     4.424410  
      37App    4.446312    77Ap     4.505267    78Ap     4.670791  
      79Ap     4.827527    80Ap     4.937474    81Ap     5.052046  
      82Ap     5.098964    38App    5.242204    83Ap     5.272802  
      84Ap     5.473994    85Ap     5.896665    86Ap     6.243368  
      87Ap     6.274036    88Ap     6.365771    89Ap     6.402916  
      39App   19.428188    90Ap    19.429683    91Ap    19.459938  
      92Ap    19.506002    93Ap    19.739008    94Ap    26.742089  
      95Ap    26.880199    96Ap    26.980342    97Ap    56.645923  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72564163353417

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3329630199116309
    Two-Electron Energy =                 228.6073213863774640
    Total Energy =                       -296.7256416335341669


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.831551744235     2.008431208980     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13891  B =      0.00345  C =      0.00337 [cm^-1]
  Rotational constants: A =   4164.51788  B =    103.39339  C =    100.95523 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5264329929E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73017026578907   -2.96730e+02   1.24904e-03 
   @DF-RHF iter   1:  -296.74250451172378   -1.23342e-02   1.65253e-04 
   @DF-RHF iter   2:  -296.74357488439114   -1.07037e-03   4.99261e-05 DIIS
   @DF-RHF iter   3:  -296.74371379336083   -1.38909e-04   9.22991e-06 DIIS
   @DF-RHF iter   4:  -296.74371650710970   -2.71375e-06   3.04209e-06 DIIS
   @DF-RHF iter   5:  -296.74371675471110   -2.47601e-07   5.02933e-07 DIIS
   @DF-RHF iter   6:  -296.74371677148872   -1.67776e-08   2.23147e-07 DIIS
   @DF-RHF iter   7:  -296.74371677278674   -1.29802e-09   5.77712e-08 DIIS
   @DF-RHF iter   8:  -296.74371677297347   -1.86731e-10   9.12540e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464994     2Ap    -5.313178     1App   -5.313178  
       3Ap    -5.313177     4Ap    -2.007077     5Ap    -2.007076  
       2App   -2.007076     6Ap    -2.007074     3App   -2.007074  
       7Ap    -0.607973     4App   -0.126344     8Ap    -0.126339  
       9Ap    -0.126313  

    Virtual:                                                              

      10Ap     0.109877    11Ap     0.139917    12Ap     0.167444  
       5App    0.182670    13Ap     0.183678    14Ap     0.193054  
      15Ap     0.197364     6App    0.197886    16Ap     0.215333  
      17Ap     0.224609    18Ap     0.245760     7App    0.253814  
      19Ap     0.267212     8App    0.276209    20Ap     0.278938  
      21Ap     0.295420    22Ap     0.301798    23Ap     0.308134  
       9App    0.320947    10App    0.324007    24Ap     0.337449  
      11App    0.344488    25Ap     0.346215    12App    0.350788  
      26Ap     0.354680    27Ap     0.357619    28Ap     0.367994  
      29Ap     0.373246    30Ap     0.387183    13App    0.401488  
      31Ap     0.408336    14App    0.409558    32Ap     0.413902  
      15App    0.418477    33Ap     0.431604    34Ap     0.448657  
      35Ap     0.451907    16App    0.453526    36Ap     0.466532  
      17App    0.475973    37Ap     0.479109    38Ap     0.483764  
      39Ap     0.494699    18App    0.514319    40Ap     0.522763  
      19App    0.529999    41Ap     0.534584    42Ap     0.548262  
      20App    0.550376    43Ap     0.551511    21App    0.562141  
      44Ap     0.570852    22App    0.573330    45Ap     0.580429  
      46Ap     0.592581    47Ap     0.610640    48Ap     0.630953  
      49Ap     0.637888    23App    0.643378    50Ap     0.648005  
      51Ap     0.649962    24App    0.662582    52Ap     0.666603  
      53Ap     0.682162    54Ap     0.705103    25App    0.709031  
      55Ap     0.715100    26App    0.718047    56Ap     0.720222  
      27App    0.723712    57Ap     0.733142    28App    0.734773  
      29App    0.739031    58Ap     0.739679    59Ap     0.755448  
      30App    0.763468    60Ap     0.772770    31App    0.787410  
      61Ap     0.790971    62Ap     0.803530    63Ap     0.815116  
      64Ap     0.822946    65Ap     0.843787    66Ap     0.858917  
      32App    0.864486    67Ap     0.871184    68Ap     0.877496  
      33App    0.901116    34App    0.926310    69Ap     0.929315  
      70Ap     0.959471    71Ap     0.968554    35App    0.988029  
      72Ap     1.005326    73Ap     1.011351    74Ap     1.027580  
      75Ap     1.052544    76Ap     1.092479    77Ap     1.109420  
      36App    1.122959    78Ap     1.126065    79Ap     1.189934  
      80Ap     1.239718    81Ap     1.302668    37App    1.317376  
      82Ap     1.344840    38App    1.376749    83Ap     1.379317  
      39App    1.386920    84Ap     1.386943    40App    1.387015  
      85Ap     1.387856    41App    1.389140    86Ap     1.394776  
      42App    1.406671    87Ap     1.407564    88Ap     1.419849  
      89Ap     1.428553    43App    1.452856    90Ap     1.459373  
      91Ap     1.475266    44App    1.484004    45App    1.487024  
      92Ap     1.487402    93Ap     1.507647    46App    1.522221  
      94Ap     1.533585    95Ap     1.570143    96Ap     1.574546  
      47App    1.583749    97Ap     1.591145    48App    1.608454  
      98Ap     1.624574    99Ap     1.639646    49App    1.646150  
     100Ap     1.647297    50App    1.672632   101Ap     1.682941  
     102Ap     1.686848    51App    1.697048   103Ap     1.701048  
      52App    1.703649   104Ap     1.705827   105Ap     1.728025  
     106Ap     1.737673    53App    1.746258   107Ap     1.765397  
     108Ap     1.790955    54App    1.792427   109Ap     1.808264  
     110Ap     1.821951   111Ap     1.852832   112Ap     1.878832  
      55App    1.884666   113Ap     1.884887   114Ap     1.905313  
      56App    1.931683   115Ap     1.936607    57App    2.016586  
     116Ap     2.017400    58App    2.029461   117Ap     2.029795  
      59App    2.037466   118Ap     2.048123   119Ap     2.069707  
     120Ap     2.086246   121Ap     2.134763    60App    2.150593  
     122Ap     2.162047   123Ap     2.212596    61App    2.220588  
     124Ap     2.247908    62App    2.254916   125Ap     2.365764  
     126Ap     2.399657    63App    2.453522   127Ap     2.461446  
      64App    2.470584   128Ap     2.491492   129Ap     2.546521  
     130Ap     2.578106   131Ap     2.589724    65App    2.675176  
     132Ap     2.686212    66App    2.755949   133Ap     2.784188  
     134Ap     2.862691   135Ap     2.942845   136Ap     2.970440  
     137Ap     3.126568   138Ap     3.178157   139Ap     3.185300  
     140Ap     3.304809   141Ap     3.334322   142Ap     3.540214  
     143Ap     3.585902    67App    3.706296   144Ap     3.733643  
      68App    3.748939   145Ap     3.748945    69App    3.748978  
     146Ap     3.749669    70App    3.749881   147Ap     3.754394  
     148Ap     3.772518    71App    3.782971    72App    3.827197  
      73App    3.903127   149Ap     3.916415    74App    3.922300  
      75App    3.937762    76App    3.965345   150Ap     3.982301  
      77App    4.006846   151Ap     4.014902    78App    4.097551  
      79App    4.103965   152Ap     4.105418   153Ap     4.124357  
     154Ap     4.141943   155Ap     4.206647   156Ap     4.228010  
      80App    4.254889   157Ap     4.276415   158Ap     4.302275  
      81App    4.317668   159Ap     4.321631   160Ap     4.391742  
      82App    4.398882    83App    4.439262   161Ap     4.449362  
      84App    4.467268   162Ap     4.481980   163Ap     4.523288  
      85App    4.555863   164Ap     4.567375   165Ap     4.624594  
     166Ap     4.656539    86App    4.665362    87App    4.669137  
     167Ap     4.673712    88App    4.697948   168Ap     4.722645  
      89App    4.727595   169Ap     4.743579    90App    4.765634  
      91App    4.772558   170Ap     4.781537   171Ap     4.799726  
     172Ap     4.816656   173Ap     4.854994    92App    4.860205  
      93App    4.868222   174Ap     4.869583    94App    4.905363  
      95App    4.911192   175Ap     4.917181   176Ap     4.930321  
      96App    4.931617   177Ap     4.943038    97App    4.949059  
     178Ap     4.956035    98App    4.957137   179Ap     4.973511  
      99App    4.990179   180Ap     5.003175   181Ap     5.036394  
     182Ap     5.054247   183Ap     5.090349   100App    5.091567  
     184Ap     5.113219   101App    5.121939   185Ap     5.161214  
     186Ap     5.195021   102App    5.196844   187Ap     5.253488  
     188Ap     5.259301   103App    5.305335   189Ap     5.313766  
     190Ap     5.349632   191Ap     5.391064   192Ap     5.459790  
     193Ap     5.484776   104App    5.513797   194Ap     5.517330  
     195Ap     5.561378   196Ap     5.586623   197Ap     5.633728  
     198Ap     5.701367   199Ap     5.808612   200Ap     5.860062  
     201Ap     5.884009   202Ap     5.946336   203Ap     5.955458  
     105App    6.000028   204Ap     6.094505   106App    6.114084  
     205Ap     6.226146   206Ap     6.239176   107App    6.257454  
     108App    6.342266   207Ap     6.378728   109App    6.398739  
     110App    6.481388   208Ap     6.499066   111App    6.501013  
     112App    6.542282   209Ap     6.581065   113App    6.627929  
     210Ap     6.647104   114App    6.784210   211Ap     6.789939  
     212Ap     6.820050   115App    6.820652   213Ap     6.960566  
     214Ap     7.001728   116App    7.087183   215Ap     7.143618  
     216Ap     7.163901   117App    7.230440   118App    7.324013  
     217Ap     7.332273   119App    7.366818   120App    7.410090  
     121App    7.444673   122App    7.450191   218Ap     7.485598  
     123App    7.545882   124App    7.593932   219Ap     7.622520  
     220Ap     7.699589   125App    7.776814   221Ap     7.864855  
     126App    7.922506   222Ap     7.953571   223Ap     7.983417  
     224Ap     8.082645   225Ap     8.126893   226Ap     8.203815  
     227Ap     8.361796   228Ap     8.403032   229Ap     8.712675  
     230Ap     8.748311   231Ap     8.860471   232Ap     8.880686  
     233Ap     8.964235   234Ap     9.459448   235Ap     9.497348  
     236Ap     9.539784   237Ap     9.614123   238Ap     9.837572  
     239Ap     9.862985   240Ap    11.507305   241Ap    11.697010  
     242Ap    14.968996   243Ap    15.019336   244Ap    15.375467  
     127App   35.496702   245Ap    35.501552   246Ap    35.540064  
     247Ap    43.728752   248Ap    67.397022   249Ap    67.586662  
     250Ap    94.720196   251Ap    94.796570   252Ap    95.258458  
     253Ap   118.946797  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74371677297347

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6336884095696860
    Two-Electron Energy =                 227.8899716365962433
    Total Energy =                       -296.7437167729734711



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:   275.5009      Y:    94.8846      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -286.5233      Y:   -98.6807      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.0225      Y:    -3.7961      Z:     0.0000     Total:    11.6578

  Dipole Moment: [D]
     X:   -28.0163      Y:    -9.6487      Z:     0.0000     Total:    29.6312


*** tstop() called on g5 at Tue Mar 12 16:00:15 2019
Module time:
	user time   =      55.17 seconds =       0.92 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5025.22 seconds =      83.75 minutes
	system time =      82.86 seconds =       1.38 minutes
	total time  =       1785 seconds =      29.75 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:00:15 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437167729734711 [Eh]
	 Singles Energy            =      -0.0000000000003110 [Eh]
	 Same-Spin Energy          =      -0.2116596402547115 [Eh]
	 Opposite-Spin Energy      =      -0.3802340429274268 [Eh]
	 Correlation Energy        =      -0.5918936831824494 [Eh]
	 Total Energy              =    -297.3356104561559050 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705532134182372 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4562808515129121 [Eh]
	 SCS Correlation Energy    =      -0.5268340649314605 [Eh]
	 SCS Total Energy          =    -297.2705508379049206 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:00:19 2019
Module time:
	user time   =      11.88 seconds =       0.20 minutes
	system time =       0.40 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5037.11 seconds =      83.95 minutes
	system time =      83.26 seconds =       1.39 minutes
	total time  =       1789 seconds =      29.82 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33561045615591)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:00:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.831551744235     2.008431208980     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13891  B =      0.00345  C =      0.00337 [cm^-1]
  Rotational constants: A =   4164.51788  B =    103.39339  C =    100.95523 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7794594987E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127070977527   -2.41091e+02   8.26424e-02 
   @DF-RHF iter   1:  -243.22959774802115   -2.13833e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106996929504   -1.31472e-01   4.34939e-03 DIIS
   @DF-RHF iter   3:  -243.38496826864292   -2.38983e-02   1.02587e-03 DIIS
   @DF-RHF iter   4:  -243.38723637012851   -2.26810e-03   2.55718e-04 DIIS
   @DF-RHF iter   5:  -243.38738653348560   -1.50163e-04   9.15693e-05 DIIS
   @DF-RHF iter   6:  -243.38741150417562   -2.49707e-05   2.12651e-05 DIIS
   @DF-RHF iter   7:  -243.38741275450258   -1.25033e-06   5.96251e-06 DIIS
   @DF-RHF iter   8:  -243.38741284317200   -8.86694e-08   1.60225e-06 DIIS
   @DF-RHF iter   9:  -243.38741284981845   -6.64645e-09   4.42881e-07 DIIS
   @DF-RHF iter  10:  -243.38741285040138   -5.82929e-10   1.57252e-07 DIIS
   @DF-RHF iter  11:  -243.38741285046694   -6.55689e-11   4.51238e-08 DIIS
   @DF-RHF iter  12:  -243.38741285047394   -6.99174e-12   1.68982e-08 DIIS
   @DF-RHF iter  13:  -243.38741285047479   -8.52651e-13   5.94667e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791975  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525462  
       7Ap    -1.389839     8Ap    -1.375725     9Ap    -1.136076  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940646  
      13Ap    -0.865170    14Ap    -0.861587     1App   -0.827973  
      15Ap    -0.801285     2App   -0.746795    16Ap    -0.727889  
       3App   -0.623849     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.017969     5App    0.006778    18Ap     0.016795  
      19Ap     0.028222    20Ap     0.047978    21Ap     0.074189  
      22Ap     0.087442    23Ap     0.114959     6App    0.116607  
      24Ap     0.119554    25Ap     0.166819     7App    0.168944  
      26Ap     0.180510    27Ap     0.186698    28Ap     0.224971  
      29Ap     0.314360    30Ap     0.325501    31Ap     0.368749  
       8App    0.470427    32Ap     0.496787    33Ap     0.519339  
       9App    0.533818    34Ap     0.545087    35Ap     0.564941  
      36Ap     0.575339    37Ap     0.696946    38Ap     0.701430  
      10App    0.723508    39Ap     0.724546    40Ap     0.742687  
      41Ap     0.775696    42Ap     0.786219    11App    0.817742  
      12App    0.839295    43Ap     0.858045    44Ap     0.879043  
      45Ap     0.908076    13App    0.927059    46Ap     0.935474  
      47Ap     0.945602    48Ap     0.984753    14App    0.984949  
      49Ap     0.986919    15App    0.986930    50Ap     0.989115  
      16App    1.088106    51Ap     1.089070    52Ap     1.096802  
      53Ap     1.105026    54Ap     1.127951    55Ap     1.195033  
      17App    1.219654    18App    1.288364    56Ap     1.297248  
      19App    1.300198    20App    1.378068    21App    1.397811  
      57Ap     1.404676    58Ap     1.433840    59Ap     1.515029  
      22App    1.618360    23App    1.666594    60Ap     1.743813  
      61Ap     1.785919    24App    1.849555    62Ap     1.882372  
      25App    1.891278    63Ap     1.927354    26App    1.939906  
      64Ap     1.951727    65Ap     1.975934    66Ap     2.001385  
      67Ap     2.012970    27App    2.066012    68Ap     2.093289  
      69Ap     2.106302    70Ap     2.164492    71Ap     2.269783  
      72Ap     2.331024    73Ap     2.416183    28App    2.423634  
      74Ap     2.430843    75Ap     2.501547    76Ap     2.561781  
      29App    2.595256    77Ap     2.630871    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801590  
      33App    2.927552    34App    2.972887    79Ap     3.067653  
      35App    3.115647    80Ap     3.138273    81Ap     3.164704  
      82Ap     3.182272    83Ap     3.258591    84Ap     3.338738  
      85Ap     3.387620    86Ap     3.419472    87Ap     3.808688  
      88Ap     3.872910    36App    7.736875    89Ap     7.737445  
      90Ap     7.750114    91Ap     9.157336    92Ap    10.168373  
      37App   10.168401    93Ap    10.168784    38App   10.168786  
      94Ap    10.169420    39App   53.951284    95Ap    53.953758  
      96Ap    54.005996    97Ap   128.346189  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741285047479

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388256282239809
    Two-Electron Energy =                 266.1083808934218382
    Total Energy =                       -243.3874128504747887


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.831551744235     2.008431208980     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13891  B =      0.00345  C =      0.00337 [cm^-1]
  Rotational constants: A =   4164.51788  B =    103.39339  C =    100.95523 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5264329929E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52213160553814   -2.43522e+02   1.33593e-02 
   @DF-RHF iter   1:  -243.66289674081173   -1.40765e-01   4.22499e-04 
   @DF-RHF iter   2:  -243.66383304694310   -9.36306e-04   7.48687e-05 DIIS
   @DF-RHF iter   3:  -243.66389677326595   -6.37263e-05   2.75901e-05 DIIS
   @DF-RHF iter   4:  -243.66390624510149   -9.47184e-06   7.09494e-06 DIIS
   @DF-RHF iter   5:  -243.66390720739406   -9.62293e-07   1.83149e-06 DIIS
   @DF-RHF iter   6:  -243.66390725914744   -5.17534e-08   6.80421e-07 DIIS
   @DF-RHF iter   7:  -243.66390726785738   -8.70995e-09   1.36050e-07 DIIS
   @DF-RHF iter   8:  -243.66390726820185   -3.44471e-10   5.53158e-08 DIIS
   @DF-RHF iter   9:  -243.66390726825975   -5.78950e-11   1.33769e-08 DIIS
   @DF-RHF iter  10:  -243.66390726826495   -5.20117e-12   5.25916e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789430     3Ap   -15.787256  
       4Ap   -11.595722     5Ap   -11.440114     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938348  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622280     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.085137    18Ap    -0.058778    19Ap    -0.052861  
       5App   -0.035138    20Ap    -0.032415    21Ap    -0.023871  
       6App   -0.011669    22Ap    -0.011375    23Ap    -0.008155  
      24Ap     0.001004     7App    0.017711    25Ap     0.025171  
      26Ap     0.039464     8App    0.047532    27Ap     0.049013  
      28Ap     0.060214     9App    0.061265    10App    0.072393  
      29Ap     0.073678    30Ap     0.093950    31Ap     0.099520  
      11App    0.104749    12App    0.118291    32Ap     0.118432  
      33Ap     0.121729    13App    0.123290    34Ap     0.131634  
      35Ap     0.139145    14App    0.140184    36Ap     0.149102  
      37Ap     0.152941    15App    0.159776    38Ap     0.164703  
      39Ap     0.168044    40Ap     0.171168    41Ap     0.181018  
      16App    0.181935    17App    0.189621    42Ap     0.203328  
      43Ap     0.215061    44Ap     0.221036    45Ap     0.224695  
      18App    0.227121    46Ap     0.239675    47Ap     0.250016  
      19App    0.256650    48Ap     0.257859    49Ap     0.274468  
      50Ap     0.281127    20App    0.281397    51Ap     0.299532  
      21App    0.306956    52Ap     0.315982    53Ap     0.323960  
      22App    0.329557    23App    0.337236    54Ap     0.338660  
      55Ap     0.350079    56Ap     0.359291    57Ap     0.366829  
      58Ap     0.377091    24App    0.380716    59Ap     0.390858  
      60Ap     0.403940    25App    0.411471    61Ap     0.412263  
      62Ap     0.417167    63Ap     0.428088    64Ap     0.435907  
      26App    0.440291    65Ap     0.447764    66Ap     0.456839  
      27App    0.474411    67Ap     0.485981    68Ap     0.514577  
      28App    0.518662    69Ap     0.525480    29App    0.537789  
      30App    0.560565    70Ap     0.561581    71Ap     0.569453  
      31App    0.590300    72Ap     0.598787    32App    0.610196  
      73Ap     0.618548    74Ap     0.622171    33App    0.622846  
      34App    0.630116    75Ap     0.635597    76Ap     0.643444  
      77Ap     0.647188    35App    0.653983    78Ap     0.664384  
      79Ap     0.691812    80Ap     0.705024    81Ap     0.713835  
      36App    0.737733    82Ap     0.751783    83Ap     0.760506  
      37App    0.761401    84Ap     0.768126    38App    0.786299  
      85Ap     0.790792    86Ap     0.808578    87Ap     0.827978  
      88Ap     0.863307    89Ap     0.878977    90Ap     0.889035  
      39App    0.927090    91Ap     0.929590    92Ap     0.949370  
      40App    0.961581    93Ap     0.963525    94Ap     0.979166  
      41App    0.981170    95Ap     1.006691    96Ap     1.016863  
      97Ap     1.035301    42App    1.055292    43App    1.065242  
      98Ap     1.071216    44App    1.088900    99Ap     1.104564  
      45App    1.111870   100Ap     1.130335   101Ap     1.139628  
      46App    1.166782   102Ap     1.177407   103Ap     1.200808  
      47App    1.204718   104Ap     1.236073    48App    1.240038  
     105Ap     1.282980    49App    1.286270   106Ap     1.301341  
     107Ap     1.337774    50App    1.367948   108Ap     1.368028  
     109Ap     1.378973   110Ap     1.409096   111Ap     1.436570  
     112Ap     1.462301   113Ap     1.491292    51App    1.505231  
     114Ap     1.516075    52App    1.552570   115Ap     1.569115  
     116Ap     1.598731   117Ap     1.619857   118Ap     1.633216  
      53App    1.639512   119Ap     1.670083    54App    1.679070  
      55App    1.713956   120Ap     1.731385   121Ap     1.846121  
      56App    1.849831    57App    1.867723   122Ap     1.870913  
      58App    1.878719    59App    1.880035   123Ap     1.880051  
     124Ap     1.880363    60App    1.881542   125Ap     1.888992  
      61App    1.892204   126Ap     1.903860   127Ap     1.931584  
     128Ap     1.939126   129Ap     1.949312    62App    1.979360  
     130Ap     1.987357   131Ap     1.991265   132Ap     2.001393  
     133Ap     2.040198   134Ap     2.106128    63App    2.174644  
      64App    2.214299   135Ap     2.214493    65App    2.219420  
     136Ap     2.222761   137Ap     2.252539   138Ap     2.253813  
     139Ap     2.298251   140Ap     2.383607   141Ap     2.408003  
     142Ap     2.451411   143Ap     2.530084    66App    2.548789  
      67App    2.601845   144Ap     2.629212    68App    2.689194  
     145Ap     2.751689   146Ap     2.799162   147Ap     2.828633  
     148Ap     2.879788    69App    2.883766   149Ap     2.911140  
     150Ap     2.929092   151Ap     2.974294    70App    2.991881  
      71App    3.002546   152Ap     3.030443   153Ap     3.043824  
     154Ap     3.055120    72App    3.064432    73App    3.138234  
     155Ap     3.157901    74App    3.157975    75App    3.186024  
     156Ap     3.204204   157Ap     3.234606   158Ap     3.273118  
      76App    3.281186   159Ap     3.283768    77App    3.294858  
      78App    3.299023   160Ap     3.301572    79App    3.325649  
     161Ap     3.332299    80App    3.352367   162Ap     3.364658  
     163Ap     3.418056   164Ap     3.428111   165Ap     3.463303  
      81App    3.486675    82App    3.521695   166Ap     3.549169  
     167Ap     3.566364   168Ap     3.586963    83App    3.589930  
      84App    3.629246   169Ap     3.638233    85App    3.657382  
     170Ap     3.662834   171Ap     3.694145    86App    3.735213  
     172Ap     3.745620   173Ap     3.799306    87App    3.822566  
     174Ap     3.876275    88App    3.901560   175Ap     3.929699  
      89App    3.932374   176Ap     3.942535    90App    4.018638  
     177Ap     4.031925    91App    4.042509   178Ap     4.051978  
     179Ap     4.093596   180Ap     4.107374    92App    4.124402  
     181Ap     4.131189    93App    4.179496   182Ap     4.205848  
      94App    4.206265    95App    4.215531   183Ap     4.229791  
     184Ap     4.235671    96App    4.238970   185Ap     4.272931  
      97App    4.287910   186Ap     4.309601    98App    4.345319  
     187Ap     4.355834    99App    4.387207   188Ap     4.427984  
     189Ap     4.431566   100App    4.454090   190Ap     4.467041  
     191Ap     4.504826   192Ap     4.531062   193Ap     4.562980  
     194Ap     4.577123   195Ap     4.603921   196Ap     4.627312  
     101App    4.670894   197Ap     4.712768   198Ap     4.821073  
     199Ap     4.869103   200Ap     4.917359   201Ap     4.940777  
     202Ap     4.945332   102App    4.967360   103App    4.980890  
     203Ap     4.992363   104App    5.014644   204Ap     5.027078  
     105App    5.041096   106App    5.074750   205Ap     5.109603  
     107App    5.142076   108App    5.201946   206Ap     5.245183  
     109App    5.270809   207Ap     5.271328   208Ap     5.334597  
     209Ap     5.385323   110App    5.393385   111App    5.399523  
     210Ap     5.456288   211Ap     5.496860   112App    5.515833  
     212Ap     5.555279   213Ap     5.566041   113App    5.571060  
     114App    5.610352   214Ap     5.632860   215Ap     5.673603  
     115App    5.744307   216Ap     5.774822   116App    5.795180  
     217Ap     5.818892   117App    5.850953   118App    5.866627  
     218Ap     5.885018   219Ap     5.940830   220Ap     5.985931  
     119App    6.012860   221Ap     6.034973   120App    6.085262  
     222Ap     6.106303   223Ap     6.148230   224Ap     6.172108  
     225Ap     6.317946   226Ap     6.441601   227Ap     6.599520  
     228Ap     6.736069   229Ap     6.814727   230Ap     6.969141  
     231Ap     7.047889   232Ap     7.127392   233Ap     7.163876  
     234Ap     7.318603   121App   10.042974   235Ap    10.048802  
     236Ap    10.090761   122App   10.102222   123App   10.102548  
     237Ap    10.102556   124App   10.102644   238Ap    10.102791  
     239Ap    10.105905   240Ap    10.120463   125App   12.580482  
     241Ap    12.580758   126App   12.587055   242Ap    12.594347  
     243Ap    12.619492   244Ap    16.912737   245Ap    24.412045  
     246Ap    24.735123   247Ap    34.017516   248Ap    34.073255  
     249Ap    34.522011   127App   84.034304   250Ap    84.040037  
     251Ap    84.085404   252Ap    88.089369   253Ap   288.898800  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390726826495

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988434792852559
    Two-Electron Energy =                 266.3919043266929521
    Total Energy =                       -243.6639072682649498



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 16:00:41 2019
Module time:
	user time   =      59.36 seconds =       0.99 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    5096.50 seconds =      84.94 minutes
	system time =      84.05 seconds =       1.40 minutes
	total time  =       1811 seconds =      30.18 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:00:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639072682649498 [Eh]
	 Singles Energy            =      -0.0000000000001104 [Eh]
	 Same-Spin Energy          =      -0.2392755980774258 [Eh]
	 Opposite-Spin Energy      =      -0.8067146457045516 [Eh]
	 Correlation Energy        =      -1.0459902437820878 [Eh]
	 Total Energy              =    -244.7098975120470357 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797585326924753 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680575748454620 [Eh]
	 SCS Correlation Energy    =      -1.0478161075380477 [Eh]
	 SCS Total Energy          =    -244.7117233758029897 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:00:44 2019
Module time:
	user time   =      13.05 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    5109.55 seconds =      85.16 minutes
	system time =      84.50 seconds =       1.41 minutes
	total time  =       1814 seconds =      30.23 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70989751204704)

   ==> 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 g5
*** at Tue Mar 12 16:00:44 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            5.831551744235     2.008431208980     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13891  B =      0.00345  C =      0.00337 [cm^-1]
  Rotational constants: A =   4164.51788  B =    103.39339  C =    100.95523 [MHz]
  Nuclear repulsion =  280.387233443076013

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7794594987E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.38086053933591   -2.88381e+02   2.44762e-01 
   @DF-RHF iter   1:  -421.89721255939730   -1.33516e+02   2.46765e-01 
   @DF-RHF iter   2:  -413.46923349625837    8.42798e+00   2.07434e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -501.47869813984971   -8.80095e+01   1.19499e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -432.52861535064233    6.89501e+01   8.97289e-02 DIIS
   @DF-RHF iter   5:  -392.02545301443615    4.05032e+01   1.48300e-01 DIIS
   @DF-RHF iter   6:  -393.18652462061510   -1.16107e+00   1.46808e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   7:  -514.37163344826092   -1.21185e+02   8.67373e-02 DIIS
   @DF-RHF iter   8:  -519.62157016499555   -5.24994e+00   6.70007e-02 DIIS
   @DF-RHF iter   9:  -522.37539652348812   -2.75383e+00   5.26760e-02 DIIS
   @DF-RHF iter  10:  -538.89083359331914   -1.65154e+01   1.96180e-02 DIIS
   @DF-RHF iter  11:  -539.20124268245968   -3.10409e-01   1.18549e-02 DIIS
   @DF-RHF iter  12:  -540.08960751976406   -8.88365e-01   8.61201e-03 DIIS
   @DF-RHF iter  13:  -540.17620791704837   -8.66004e-02   4.14399e-03 DIIS
   @DF-RHF iter  14:  -540.19725201093343   -2.10441e-02   2.39883e-03 DIIS
   @DF-RHF iter  15:  -540.20512400012046   -7.87199e-03   1.18147e-03 DIIS
   @DF-RHF iter  16:  -540.20753283533656   -2.40884e-03   3.40118e-04 DIIS
   @DF-RHF iter  17:  -540.20777996719858   -2.47132e-04   1.18316e-04 DIIS
   @DF-RHF iter  18:  -540.20781485951045   -3.48923e-05   2.83803e-05 DIIS
   @DF-RHF iter  19:  -540.20781664788603   -1.78838e-06   8.71687e-06 DIIS
   @DF-RHF iter  20:  -540.20781682895972   -1.81074e-07   2.72437e-06 DIIS
   @DF-RHF iter  21:  -540.20781685104987   -2.20901e-08   5.39089e-07 DIIS
   @DF-RHF iter  22:  -540.20781685206566   -1.01579e-09   1.55122e-07 DIIS
   @DF-RHF iter  23:  -540.20781685216275   -9.70886e-11   3.95865e-08 DIIS
   @DF-RHF iter  24:  -540.20781685217037   -7.61702e-12   1.17625e-08 DIIS
   @DF-RHF iter  25:  -540.20781685217116   -7.95808e-13   3.77800e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.710954     2Ap   -15.699759     3Ap   -15.692443  
       4Ap   -11.509908     5Ap   -11.367420     6Ap    -7.532128  
       7Ap    -5.381103     8Ap    -5.380211     1App   -5.380138  
       9Ap    -2.074638    10Ap    -2.074352     2App   -2.074275  
       3App   -2.073355    11Ap    -2.073353    12Ap    -1.434748  
      13Ap    -1.299822    14Ap    -1.283669    15Ap    -1.050606  
      16Ap    -0.949221    17Ap    -0.888684    18Ap    -0.848870  
      19Ap    -0.778250    20Ap    -0.765957     4App   -0.740454  
      21Ap    -0.713633    22Ap    -0.678463     5App   -0.662724  
      23Ap    -0.646394     6App   -0.535328     7App   -0.502583  
      24Ap    -0.201605    25Ap    -0.198741     8App   -0.198392  

    Virtual:                                                              

      26Ap     0.073237     9App    0.096224    27Ap     0.106484  
      28Ap     0.129536    29Ap     0.149679    30Ap     0.165693  
      10App    0.190492    31Ap     0.196518    32Ap     0.216665  
      33Ap     0.272961    34Ap     0.310501    35Ap     0.406267  
      36Ap     0.413096    37Ap     0.456615    11App    0.552424  
      38Ap     0.573461    39Ap     0.584750    40Ap     0.604664  
      12App    0.621775    41Ap     0.634205    42Ap     0.651519  
      43Ap     0.676889    44Ap     0.727981    13App    0.730108  
      45Ap     0.732174    46Ap     0.775272    47Ap     0.784861  
      48Ap     0.792048    49Ap     0.794563    14App    0.795006  
      50Ap     0.796787    15App    0.796793    16App    0.801096  
      51Ap     0.818204    52Ap     0.824449    53Ap     0.858460  
      17App    0.904323    54Ap     0.913032    18App    0.933517  
      55Ap     0.955101    56Ap     0.988337    19App    1.017475  
      57Ap     1.029207    58Ap     1.037862    59Ap     1.190537  
      60Ap     1.207565    61Ap     1.286133    20App    1.304273  
      21App    1.374486    62Ap     1.388576    22App    1.397220  
      23App    1.469803    24App    1.489919    63Ap     1.496896  
      64Ap     1.521944    65Ap     1.599464    25App    1.696118  
      26App    1.754016    66Ap     1.831189    67Ap     1.881700  
      27App    1.934127    68Ap     1.966170    28App    1.976914  
      69Ap     2.013097    29App    2.033260    70Ap     2.040332  
      71Ap     2.063350    72Ap     2.095344    73Ap     2.099623  
      30App    2.150633    74Ap     2.185193    75Ap     2.196568  
      76Ap     2.252437    77Ap     2.360518    78Ap     2.418373  
      31App    2.507095    79Ap     2.512079    80Ap     2.517695  
      81Ap     2.588181    82Ap     2.650888    32App    2.687618  
      83Ap     2.720356    33App    2.743662    34App    2.775647  
      35App    2.866568    84Ap     2.883574    36App    3.015488  
      37App    3.064554    85Ap     3.151784    38App    3.197913  
      86Ap     3.222930    87Ap     3.254172    88Ap     3.278072  
      89Ap     3.348132    90Ap     3.433421    91Ap     3.479621  
      92Ap     3.508430    93Ap     3.902622    94Ap     3.962910  
      39App   19.331262    95Ap    19.332653    96Ap    19.362361  
      97Ap    56.548541  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20781685217116

   => Energetics <=

    Nuclear Repulsion Energy =            280.3872334430760134
    One-Electron Energy =               -1404.3857396455998696
    Two-Electron Energy =                 583.7906893503527499
    Total Energy =                       -540.2078168521711632


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.831551744235     2.008431208980     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13891  B =      0.00345  C =      0.00337 [cm^-1]
  Rotational constants: A =   4164.51788  B =    103.39339  C =    100.95523 [MHz]
  Nuclear repulsion =  280.387233443076013

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5264329929E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34698080950943   -5.40347e+02   1.34194e-02 
   @DF-RHF iter   1:  -540.50081098700946   -1.53830e-01   4.55999e-04 
   @DF-RHF iter   2:  -540.50272088730821   -1.90990e-03   9.22986e-05 DIIS
   @DF-RHF iter   3:  -540.50288748499293   -1.66598e-04   3.64440e-05 DIIS
   @DF-RHF iter   4:  -540.50290809701301   -2.06120e-05   9.95468e-06 DIIS
   @DF-RHF iter   5:  -540.50291085421657   -2.75720e-06   2.48219e-06 DIIS
   @DF-RHF iter   6:  -540.50291097365402   -1.19437e-07   8.42976e-07 DIIS
   @DF-RHF iter   7:  -540.50291099430649   -2.06525e-08   1.83993e-07 DIIS
   @DF-RHF iter   8:  -540.50291099568017   -1.37368e-09   8.53485e-08 DIIS
   @DF-RHF iter   9:  -540.50291099591323   -2.33058e-10   1.95122e-08 DIIS
   @DF-RHF iter  10:  -540.50291099593198   -1.87583e-11   9.10875e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.704667     2Ap   -15.695608     3Ap   -15.686318  
       4Ap   -11.502944     5Ap   -11.358242     6Ap    -7.561744  
       7Ap    -5.410344     8Ap    -5.409726     1App   -5.409665  
       9Ap    -2.104293    10Ap    -2.104081     2App   -2.104013  
       3App   -2.103320    11Ap    -2.103319    12Ap    -1.442902  
      13Ap    -1.308972    14Ap    -1.293370    15Ap    -1.055926  
      16Ap    -0.951596    17Ap    -0.884417    18Ap    -0.844730  
      19Ap    -0.773440    20Ap    -0.761673     4App   -0.737209  
      21Ap    -0.708110    22Ap    -0.704044     5App   -0.659493  
      23Ap    -0.643800     6App   -0.532035     7App   -0.499453  
      24Ap    -0.223974    25Ap    -0.221542     8App   -0.221256  

    Virtual:                                                              

      26Ap    -0.000135    27Ap     0.027315    28Ap     0.045014  
      29Ap     0.069589    30Ap     0.072511     9App    0.073366  
      10App    0.087496    31Ap     0.090300    11App    0.105655  
      32Ap     0.113409    33Ap     0.123249    34Ap     0.129978  
      12App    0.137234    35Ap     0.137947    36Ap     0.143937  
      13App    0.147245    37Ap     0.176665    14App    0.180471  
      38Ap     0.186937    39Ap     0.191511    15App    0.194456  
      40Ap     0.199619    41Ap     0.216967    16App    0.223249  
      42Ap     0.237810    43Ap     0.244265    44Ap     0.250293  
      17App    0.252722    45Ap     0.255841    46Ap     0.262243  
      18App    0.263004    47Ap     0.272491    19App    0.277191  
      20App    0.285744    48Ap     0.286163    49Ap     0.297709  
      50Ap     0.305771    21App    0.312670    51Ap     0.313323  
      52Ap     0.319645    53Ap     0.333504    22App    0.334894  
      54Ap     0.335093    55Ap     0.355241    56Ap     0.363166  
      23App    0.373446    57Ap     0.383840    24App    0.396869  
      58Ap     0.398075    59Ap     0.403193    25App    0.408216  
      60Ap     0.413955    26App    0.421283    61Ap     0.435716  
      62Ap     0.442984    63Ap     0.451760    64Ap     0.455584  
      27App    0.459337    65Ap     0.459750    28App    0.466290  
      66Ap     0.482475    67Ap     0.491076    29App    0.504160  
      68Ap     0.504695    69Ap     0.507683    70Ap     0.513468  
      71Ap     0.523150    30App    0.523753    72Ap     0.538634  
      73Ap     0.546018    31App    0.569434    74Ap     0.572940  
      75Ap     0.602087    76Ap     0.608097    32App    0.610161  
      77Ap     0.617318    33App    0.620493    34App    0.625987  
      78Ap     0.627733    79Ap     0.638744    35App    0.642501  
      80Ap     0.655453    36App    0.657435    81Ap     0.661837  
      82Ap     0.686105    37App    0.699825    83Ap     0.707757  
      84Ap     0.729625    38App    0.737951    85Ap     0.772598  
      86Ap     0.793666    87Ap     0.801351    39App    0.818750  
      88Ap     0.838761    89Ap     0.845311    90Ap     0.852124  
      40App    0.852681    91Ap     0.867854    41App    0.876095  
      92Ap     0.881253    93Ap     0.904791    94Ap     0.924896  
      95Ap     0.952601    96Ap     0.978537    97Ap     0.991610  
      42App    1.012695    98Ap     1.023879    99Ap     1.037772  
      43App    1.047753   100Ap     1.065614   101Ap     1.067870  
      44App    1.075761   102Ap     1.095578   103Ap     1.113959  
     104Ap     1.129898    45App    1.142622    46App    1.152500  
     105Ap     1.162371    47App    1.176896    48App    1.203554  
     106Ap     1.214934   107Ap     1.228634   108Ap     1.257312  
      49App    1.260777   109Ap     1.282640    50App    1.290432  
      51App    1.290849    52App    1.291975   110Ap     1.291982  
     111Ap     1.293200    53App    1.294908   112Ap     1.303191  
     113Ap     1.308452    54App    1.328192   114Ap     1.359523  
      55App    1.373379   115Ap     1.377599   116Ap     1.392832  
     117Ap     1.426739    56App    1.457275   118Ap     1.460337  
     119Ap     1.463937   120Ap     1.503277   121Ap     1.526194  
     122Ap     1.560231   123Ap     1.592213    57App    1.594596  
      58App    1.604232   124Ap     1.606082   125Ap     1.614223  
      59App    1.644501   126Ap     1.655882   127Ap     1.669886  
     128Ap     1.699739   129Ap     1.710434   130Ap     1.717161  
      60App    1.722701   131Ap     1.760987    61App    1.772234  
      62App    1.800499   132Ap     1.814333    63App    1.933658  
     133Ap     1.933961   134Ap     1.935757    64App    1.939876  
      65App    1.943630   135Ap     1.957270    66App    1.980653  
     136Ap     1.983936   137Ap     2.017969   138Ap     2.033263  
      67App    2.071717   139Ap     2.073090   140Ap     2.083198  
     141Ap     2.097091   142Ap     2.132095   143Ap     2.198953  
      68App    2.261383   144Ap     2.338928   145Ap     2.389497  
     146Ap     2.475217   147Ap     2.498802   148Ap     2.542552  
     149Ap     2.622577    69App    2.641368    70App    2.693538  
     150Ap     2.719271    71App    2.779367   151Ap     2.842193  
     152Ap     2.887569   153Ap     2.916133    72App    2.966228  
     154Ap     2.975098   155Ap     3.006888   156Ap     3.013312  
     157Ap     3.066358    73App    3.073567    74App    3.091463  
     158Ap     3.118921   159Ap     3.133805   160Ap     3.147900  
      75App    3.157026    76App    3.221413    77App    3.241593  
     161Ap     3.248120    78App    3.278459   162Ap     3.291993  
     163Ap     3.326593   164Ap     3.363258    79App    3.373465  
     165Ap     3.375073    80App    3.384198    81App    3.389938  
     166Ap     3.396007    82App    3.416494   167Ap     3.419441  
      83App    3.445928   168Ap     3.452016   169Ap     3.507232  
     170Ap     3.518191   171Ap     3.555841    84App    3.567296  
      85App    3.610829   172Ap     3.641152    86App    3.652256  
      87App    3.652917   173Ap     3.653117    88App    3.653155  
     174Ap     3.653441   175Ap     3.656277   176Ap     3.657880  
     177Ap     3.677193   178Ap     3.677360    89App    3.684650  
      90App    3.714725   179Ap     3.732307    91App    3.742185  
     180Ap     3.753156   181Ap     3.783940    92App    3.828616  
     182Ap     3.838679   183Ap     3.885196    93App    3.912546  
     184Ap     3.961050    94App    3.989833   185Ap     4.015768  
     186Ap     4.031485    95App    4.034307    96App    4.105868  
     187Ap     4.124758    97App    4.134798   188Ap     4.141339  
     189Ap     4.189639    98App    4.218372   190Ap     4.219534  
      99App    4.265606   100App    4.293480   191Ap     4.296093  
     101App    4.313219   192Ap     4.315978   193Ap     4.324887  
     102App    4.331541   194Ap     4.365697   103App    4.379754  
     195Ap     4.408985   104App    4.435140   196Ap     4.443990  
     105App    4.474841   197Ap     4.517753   198Ap     4.519579  
     106App    4.537401   199Ap     4.558722   200Ap     4.592767  
     201Ap     4.623682   202Ap     4.653044   203Ap     4.670042  
     204Ap     4.693962   205Ap     4.716403   107App    4.754492  
     206Ap     4.807162   207Ap     4.850684   208Ap     4.907304  
     209Ap     4.963646   210Ap     5.002183   211Ap     5.025990  
     212Ap     5.047785   108App    5.063894   109App    5.068427  
     213Ap     5.085948   110App    5.102708   214Ap     5.117108  
     111App    5.131876   112App    5.173180   215Ap     5.204912  
     113App    5.231096   114App    5.288787   216Ap     5.335217  
     217Ap     5.355837   115App    5.356964   218Ap     5.429268  
     219Ap     5.470889   116App    5.486037   117App    5.487790  
     220Ap     5.545576   221Ap     5.586236   118App    5.607561  
     222Ap     5.645365   119App    5.652691   223Ap     5.655385  
     120App    5.699637   224Ap     5.717906   225Ap     5.764511  
     121App    5.836732   226Ap     5.863017   122App    5.887393  
     227Ap     5.910796   123App    5.934271   124App    5.957441  
     228Ap     5.969782   229Ap     6.037779   230Ap     6.080911  
     125App    6.109886   231Ap     6.128012   126App    6.177026  
     232Ap     6.195024   233Ap     6.239353   234Ap     6.263936  
     235Ap     6.412162   236Ap     6.535551   237Ap     6.693828  
     238Ap     6.826357   239Ap     6.910619   240Ap     7.066604  
     241Ap     7.141832   242Ap     7.219223   243Ap     7.257459  
     244Ap     7.412220   245Ap    24.504488   246Ap    24.817369  
     247Ap    34.107073   248Ap    34.169955   249Ap    34.615153  
     127App   35.400124   250Ap    35.404946   251Ap    35.443203  
     252Ap    43.632017   253Ap   118.850026  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50291099593198

   => Energetics <=

    Nuclear Repulsion Energy =            280.3872334430760134
    One-Electron Energy =               -1404.3278358877787468
    Two-Electron Energy =                 583.4376914487708063
    Total Energy =                       -540.5029109959319840



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:   275.5009      Y:    94.8846      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -285.5699      Y:   -97.8186      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.0691      Y:    -2.9340      Z:     0.0000     Total:    10.4878

  Dipole Moment: [D]
     X:   -25.5930      Y:    -7.4574      Z:     0.0000     Total:    26.6573


*** tstop() called on g5 at Tue Mar 12 16:01:06 2019
Module time:
	user time   =      63.44 seconds =       1.06 minutes
	system time =       0.94 seconds =       0.02 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    5173.02 seconds =      86.22 minutes
	system time =      85.44 seconds =       1.42 minutes
	total time  =       1836 seconds =      30.60 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:01:06 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5029109959319840 [Eh]
	 Singles Energy            =      -0.0000000000003476 [Eh]
	 Same-Spin Energy          =      -0.4515928255110686 [Eh]
	 Opposite-Spin Energy      =      -1.1877524820166636 [Eh]
	 Correlation Energy        =      -1.6393453075280799 [Eh]
	 Total Energy              =    -542.1422563034600444 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1505309418370229 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4253029784199962 [Eh]
	 SCS Correlation Energy    =      -1.5758339202573668 [Eh]
	 SCS Total Energy          =    -542.0787449161894074 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:01:11 2019
Module time:
	user time   =      16.70 seconds =       0.28 minutes
	system time =       0.61 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5189.72 seconds =      86.50 minutes
	system time =      86.05 seconds =       1.43 minutes
	total time  =       1841 seconds =      30.68 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14225630346004)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045507968203        0.000000000000        0.000000000000
        2     -542.142256303460      -60.710499483000      -60.710499483000

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.2   -60.710499
Molecule: Setting geometry variable R to 4.300000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:01:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            5.931380523860     2.014280547289     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13870  B =      0.00334  C =      0.00327 [cm^-1]
  Rotational constants: A =   4157.97619  B =    100.27878  C =     97.98004 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7795497878E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96417173166071   -3.09642e+01   2.36904e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -158.45348849951037   -1.27489e+02   2.70938e-01 
   @DF-RHF iter   2:  -290.16551899897331   -1.31712e+02   1.56538e-01 DIIS
   @DF-RHF iter   3:  -295.14500306386401   -4.97948e+00   3.33061e-02 DIIS
   @DF-RHF iter   4:  -296.67650047172788   -1.53150e+00   8.14290e-03 DIIS
   @DF-RHF iter   5:  -296.72266810651121   -4.61676e-02   1.60691e-03 DIIS
   @DF-RHF iter   6:  -296.72549940804191   -2.83130e-03   1.28840e-04 DIIS
   @DF-RHF iter   7:  -296.72554129980119   -4.18918e-05   2.19570e-05 DIIS
   @DF-RHF iter   8:  -296.72554320584220   -1.90604e-06   4.54688e-06 DIIS
   @DF-RHF iter   9:  -296.72554327237617   -6.65340e-08   3.70307e-07 DIIS
   @DF-RHF iter  10:  -296.72554327281654   -4.40366e-10   1.25516e-07 DIIS
   @DF-RHF iter  11:  -296.72554327284462   -2.80806e-11   9.40183e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.434486     2Ap    -5.282957     3Ap    -5.282815  
       1App   -5.282805     4Ap    -1.976471     5Ap    -1.976427  
       2App   -1.976416     3App   -1.976268     6Ap    -1.976268  
       7Ap    -0.581680     4App   -0.103270     8Ap    -0.103257  
       9Ap    -0.102944  

    Virtual:                                                              

      10Ap     0.159530    11Ap     0.209761    12Ap     0.244102  
      13Ap     0.295138     5App    0.304651    14Ap     0.310943  
      15Ap     0.369314    16Ap     0.398415    17Ap     0.415788  
       6App    0.468084    18Ap     0.471633    19Ap     0.550158  
      20Ap     0.568780     7App    0.593431    21Ap     0.609876  
      22Ap     0.665562    23Ap     0.672240     8App    0.689005  
      24Ap     0.720374    25Ap     0.769921     9App    0.770696  
      26Ap     0.823373    10App    0.824180    27Ap     0.841424  
      28Ap     0.844714    29Ap     0.857840    11App    0.891999  
      30Ap     0.892001    12App    0.892071    31Ap     0.892157  
      32Ap     0.893317    13App    0.929259    33Ap     0.978290  
      34Ap     1.010721    35Ap     1.061283    36Ap     1.155037  
      37Ap     1.181293    38Ap     1.303566    39Ap     1.352039  
      14App    1.593275    40Ap     1.656565    41Ap     1.729170  
      42Ap     1.764991    43Ap     1.813161    44Ap     1.823844  
      45Ap     1.848261    46Ap     1.929407    15App    2.014398  
      47Ap     2.016040    16App    2.104323    48Ap     2.133469  
      17App    2.138925    49Ap     2.165456    18App    2.219986  
      50Ap     2.246045    19App    2.254040    51Ap     2.285453  
      20App    2.297126    52Ap     2.344270    21App    2.351946  
      53Ap     2.396754    54Ap     2.426317    55Ap     2.435111  
      22App    2.464557    56Ap     2.501932    23App    2.526098  
      57Ap     2.653215    58Ap     2.703163    59Ap     2.726455  
      24App    2.758283    60Ap     2.778894    61Ap     2.913220  
      25App    2.915602    26App    2.927889    62Ap     3.002794  
      63Ap     3.031224    64Ap     3.114620    27App    3.190200  
      65Ap     3.197386    66Ap     3.225597    67Ap     3.286120  
      68Ap     3.320905    69Ap     3.422654    70Ap     3.499621  
      28App    3.519022    71Ap     3.570387    72Ap     3.650760  
      73Ap     3.951873    29App    3.982969    30App    4.007885  
      31App    4.068298    32App    4.111826    33App    4.140244  
      34App    4.180726    35App    4.289959    74Ap     4.315962  
      75Ap     4.346855    36App    4.417126    76Ap     4.423192  
      37App    4.444752    77Ap     4.503649    78Ap     4.669328  
      79Ap     4.825812    80Ap     4.935793    81Ap     5.050736  
      82Ap     5.097350    38App    5.241276    83Ap     5.271809  
      84Ap     5.472475    85Ap     5.894982    86Ap     6.242188  
      87Ap     6.271984    88Ap     6.364205    89Ap     6.401135  
      39App   19.428437    90Ap    19.429532    91Ap    19.453837  
      92Ap    19.504366    93Ap    19.737997    94Ap    26.740420  
      95Ap    26.878806    96Ap    26.978556    97Ap    56.644502  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72554327284462

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3389569111564015
    Two-Electron Energy =                 228.6134136383117834
    Total Energy =                       -296.7255432728446181


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.931380523860     2.014280547289     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13870  B =      0.00334  C =      0.00327 [cm^-1]
  Rotational constants: A =   4157.97619  B =    100.27878  C =     97.98004 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5290214512E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73006969267806   -2.96730e+02   1.25270e-03 
   @DF-RHF iter   1:  -296.74251314055817   -1.24434e-02   1.66119e-04 
   @DF-RHF iter   2:  -296.74359109358721   -1.07795e-03   5.01206e-05 DIIS
   @DF-RHF iter   3:  -296.74373040118479   -1.39308e-04   9.20792e-06 DIIS
   @DF-RHF iter   4:  -296.74373305442390   -2.65324e-06   2.95896e-06 DIIS
   @DF-RHF iter   5:  -296.74373328632271   -2.31899e-07   4.59000e-07 DIIS
   @DF-RHF iter   6:  -296.74373330068113   -1.43584e-08   1.75729e-07 DIIS
   @DF-RHF iter   7:  -296.74373330166907   -9.87939e-10   5.75276e-08 DIIS
   @DF-RHF iter   8:  -296.74373330180873   -1.39664e-10   9.22025e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465045     2Ap    -5.313229     1App   -5.313228  
       3Ap    -5.313228     4Ap    -2.007128     5Ap    -2.007127  
       2App   -2.007126     6Ap    -2.007125     3App   -2.007125  
       7Ap    -0.608011     4App   -0.126378     8Ap    -0.126373  
       9Ap    -0.126349  

    Virtual:                                                              

      10Ap     0.109076    11Ap     0.139179    12Ap     0.166214  
       5App    0.182592    13Ap     0.183374    14Ap     0.193241  
      15Ap     0.196500     6App    0.197096    16Ap     0.214225  
      17Ap     0.223373    18Ap     0.244613     7App    0.252779  
      19Ap     0.266296     8App    0.275092    20Ap     0.277639  
      21Ap     0.293969    22Ap     0.300952    23Ap     0.306778  
       9App    0.319982    10App    0.323060    24Ap     0.336471  
      11App    0.344103    25Ap     0.345631    12App    0.349587  
      26Ap     0.353154    27Ap     0.355667    28Ap     0.366836  
      29Ap     0.371644    30Ap     0.385262    13App    0.399202  
      31Ap     0.406981    14App    0.408421    32Ap     0.412531  
      15App    0.417505    33Ap     0.430175    34Ap     0.447378  
      35Ap     0.449982    16App    0.451366    36Ap     0.465312  
      17App    0.475158    37Ap     0.478132    38Ap     0.482519  
      39Ap     0.492109    18App    0.513249    40Ap     0.521224  
      19App    0.529298    41Ap     0.533011    42Ap     0.546912  
      43Ap     0.549204    20App    0.549474    21App    0.558778  
      44Ap     0.568125    22App    0.571577    45Ap     0.578934  
      46Ap     0.591798    47Ap     0.606902    48Ap     0.630265  
      49Ap     0.635939    23App    0.642298    50Ap     0.645357  
      51Ap     0.649762    24App    0.661328    52Ap     0.665132  
      53Ap     0.681401    54Ap     0.702553    25App    0.708116  
      55Ap     0.713784    26App    0.717334    56Ap     0.720208  
      27App    0.721873    28App    0.733547    57Ap     0.734093  
      58Ap     0.737239    29App    0.738208    59Ap     0.751474  
      30App    0.762127    60Ap     0.770885    31App    0.785913  
      61Ap     0.789025    62Ap     0.800553    63Ap     0.813602  
      64Ap     0.821564    65Ap     0.842131    66Ap     0.857090  
      32App    0.862804    67Ap     0.869743    68Ap     0.876067  
      33App    0.899522    34App    0.923776    69Ap     0.929561  
      70Ap     0.956443    71Ap     0.963315    35App    0.986580  
      72Ap     1.003202    73Ap     1.006641    74Ap     1.026671  
      75Ap     1.050119    76Ap     1.090314    77Ap     1.107633  
      78Ap     1.121324    36App    1.122040    79Ap     1.188375  
      80Ap     1.237465    81Ap     1.301242    37App    1.316210  
      82Ap     1.343686    38App    1.375639    83Ap     1.378509  
      39App    1.386877    84Ap     1.386888    40App    1.386941  
      85Ap     1.387270    41App    1.388473    86Ap     1.393084  
      87Ap     1.404732    42App    1.405691    88Ap     1.415847  
      89Ap     1.427055    43App    1.451747    90Ap     1.457693  
      91Ap     1.472305    44App    1.482456    92Ap     1.485143  
      45App    1.486069    93Ap     1.505957    46App    1.520871  
      94Ap     1.530410    95Ap     1.568650    96Ap     1.572667  
      47App    1.581982    97Ap     1.589496    48App    1.607203  
      98Ap     1.623017    99Ap     1.637773    49App    1.644898  
     100Ap     1.645727    50App    1.670975   101Ap     1.681163  
     102Ap     1.685526    51App    1.696733   103Ap     1.699502  
      52App    1.702011   104Ap     1.705148   105Ap     1.724722  
     106Ap     1.734056    53App    1.744863   107Ap     1.765602  
     108Ap     1.786419    54App    1.791003   109Ap     1.806653  
     110Ap     1.820211   111Ap     1.849992   112Ap     1.877009  
      55App    1.883168   113Ap     1.883460   114Ap     1.903764  
      56App    1.929881   115Ap     1.935903    57App    2.015373  
     116Ap     2.016233    58App    2.029330   117Ap     2.029560  
      59App    2.037309   118Ap     2.046339   119Ap     2.068107  
     120Ap     2.080564   121Ap     2.133576    60App    2.149364  
     122Ap     2.159047   123Ap     2.211325    61App    2.218927  
     124Ap     2.246333    62App    2.253158   125Ap     2.364238  
     126Ap     2.397156    63App    2.452198   127Ap     2.459351  
      64App    2.468858   128Ap     2.490112   129Ap     2.545130  
     130Ap     2.576573   131Ap     2.588492    65App    2.673725  
     132Ap     2.684740    66App    2.754601   133Ap     2.782508  
     134Ap     2.861207   135Ap     2.941125   136Ap     2.968142  
     137Ap     3.124999   138Ap     3.175994   139Ap     3.183903  
     140Ap     3.303103   141Ap     3.332177   142Ap     3.538168  
     143Ap     3.584225    67App    3.705432   144Ap     3.732394  
      68App    3.748889   145Ap     3.748894    69App    3.748915  
     146Ap     3.749397    70App    3.749556   147Ap     3.752975  
     148Ap     3.768371    71App    3.782004    72App    3.826151  
      73App    3.901655   149Ap     3.915309    74App    3.921048  
      75App    3.936699    76App    3.963362   150Ap     3.980952  
      77App    4.005281   151Ap     4.013938    78App    4.096459  
      79App    4.103141   152Ap     4.103470   153Ap     4.123246  
     154Ap     4.140468   155Ap     4.204839   156Ap     4.226305  
      80App    4.253850   157Ap     4.274927   158Ap     4.301138  
      81App    4.316375   159Ap     4.320558   160Ap     4.390262  
      82App    4.397548    83App    4.438029   161Ap     4.447746  
      84App    4.465981   162Ap     4.480923   163Ap     4.521970  
      85App    4.554627   164Ap     4.565341   165Ap     4.622933  
     166Ap     4.654623    86App    4.663996    87App    4.667954  
     167Ap     4.672350    88App    4.696509   168Ap     4.720694  
      89App    4.726474   169Ap     4.741962    90App    4.763929  
      91App    4.771258   170Ap     4.780268   171Ap     4.798373  
     172Ap     4.815594   173Ap     4.853790    92App    4.858963  
      93App    4.867065   174Ap     4.867995    94App    4.903665  
      95App    4.909850   175Ap     4.916050   176Ap     4.929141  
      96App    4.930071   177Ap     4.940511    97App    4.947873  
     178Ap     4.953801    98App    4.955369   179Ap     4.970408  
      99App    4.988816   180Ap     5.001900   181Ap     5.035194  
     182Ap     5.052554   183Ap     5.088290   100App    5.090515  
     184Ap     5.110346   101App    5.120397   185Ap     5.160104  
     186Ap     5.192515   102App    5.195465   187Ap     5.252409  
     188Ap     5.257939   103App    5.304062   189Ap     5.312175  
     190Ap     5.347910   191Ap     5.389306   192Ap     5.458356  
     193Ap     5.483247   104App    5.512794   194Ap     5.515581  
     195Ap     5.560135   196Ap     5.584415   197Ap     5.632063  
     198Ap     5.700134   199Ap     5.807170   200Ap     5.858512  
     201Ap     5.882461   202Ap     5.943989   203Ap     5.953910  
     105App    5.999027   204Ap     6.092090   106App    6.112989  
     205Ap     6.224965   206Ap     6.237559   107App    6.256232  
     108App    6.340902   207Ap     6.377316   109App    6.397309  
     110App    6.479545   208Ap     6.497614   111App    6.499868  
     112App    6.540711   209Ap     6.579348   113App    6.626283  
     210Ap     6.645855   114App    6.782594   211Ap     6.788282  
     212Ap     6.818816   115App    6.819222   213Ap     6.959186  
     214Ap     7.000284   116App    7.085986   215Ap     7.142320  
     216Ap     7.162355   117App    7.228948   118App    7.322503  
     217Ap     7.330807   119App    7.365421   120App    7.408698  
     121App    7.443068   122App    7.448557   218Ap     7.484196  
     123App    7.544352   124App    7.592351   219Ap     7.621033  
     220Ap     7.698122   125App    7.775449   221Ap     7.863298  
     126App    7.921641   222Ap     7.951888   223Ap     7.982210  
     224Ap     8.081049   225Ap     8.125496   226Ap     8.201576  
     227Ap     8.360237   228Ap     8.401284   229Ap     8.710859  
     230Ap     8.746953   231Ap     8.858223   232Ap     8.879156  
     233Ap     8.961924   234Ap     9.458197   235Ap     9.495202  
     236Ap     9.538100   237Ap     9.612466   238Ap     9.835530  
     239Ap     9.861290   240Ap    11.506334   241Ap    11.695584  
     242Ap    14.967509   243Ap    15.017267   244Ap    15.373538  
     127App   35.496328   245Ap    35.501079   246Ap    35.538295  
     247Ap    43.725844   248Ap    67.395505   249Ap    67.585519  
     250Ap    94.718261   251Ap    94.794326   252Ap    95.255969  
     253Ap   118.946013  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74373330180873

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6325239701648115
    Two-Electron Energy =                 227.8887906683560800
    Total Energy =                       -296.7437333018087315



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:   280.2171      Y:    95.1610      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -291.4283      Y:   -98.9681      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.2111      Y:    -3.8071      Z:     0.0000     Total:    11.8399

  Dipole Moment: [D]
     X:   -28.4959      Y:    -9.6768      Z:     0.0000     Total:    30.0941


*** tstop() called on g5 at Tue Mar 12 16:01:30 2019
Module time:
	user time   =      55.00 seconds =       0.92 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5245.25 seconds =      87.42 minutes
	system time =      86.61 seconds =       1.44 minutes
	total time  =       1860 seconds =      31.00 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:01:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437333018087315 [Eh]
	 Singles Energy            =      -0.0000000000003453 [Eh]
	 Same-Spin Energy          =      -0.2116409239368074 [Eh]
	 Opposite-Spin Energy      =      -0.3801825837504685 [Eh]
	 Correlation Energy        =      -0.5918235076876212 [Eh]
	 Total Energy              =    -297.3355568094963246 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705469746456025 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4562191005005621 [Eh]
	 SCS Correlation Energy    =      -0.5267660751465099 [Eh]
	 SCS Total Energy          =    -297.2704993769552289 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:01:34 2019
Module time:
	user time   =      11.94 seconds =       0.20 minutes
	system time =       0.39 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5257.19 seconds =      87.62 minutes
	system time =      87.00 seconds =       1.45 minutes
	total time  =       1864 seconds =      31.07 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33555680949632)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:01:34 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.931380523860     2.014280547289     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13870  B =      0.00334  C =      0.00327 [cm^-1]
  Rotational constants: A =   4157.97619  B =    100.27878  C =     97.98004 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7795497878E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127534195892   -2.41091e+02   8.26424e-02 
   @DF-RHF iter   1:  -243.22959686112148   -2.13832e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106915255604   -1.31472e-01   4.24449e-03 DIIS
   @DF-RHF iter   3:  -243.38496739494826   -2.38982e-02   1.02587e-03 DIIS
   @DF-RHF iter   4:  -243.38723549377329   -2.26810e-03   2.55718e-04 DIIS
   @DF-RHF iter   5:  -243.38738565722849   -1.50163e-04   9.28290e-05 DIIS
   @DF-RHF iter   6:  -243.38741062793349   -2.49707e-05   2.16412e-05 DIIS
   @DF-RHF iter   7:  -243.38741187825434   -1.25032e-06   5.96251e-06 DIIS
   @DF-RHF iter   8:  -243.38741196692305   -8.86687e-08   1.57441e-06 DIIS
   @DF-RHF iter   9:  -243.38741197356987   -6.64681e-09   4.42880e-07 DIIS
   @DF-RHF iter  10:  -243.38741197415254   -5.82673e-10   1.56712e-07 DIIS
   @DF-RHF iter  11:  -243.38741197421794   -6.53984e-11   4.43397e-08 DIIS
   @DF-RHF iter  12:  -243.38741197422488   -6.93490e-12   1.68982e-08 DIIS
   @DF-RHF iter  13:  -243.38741197422598   -1.10845e-12   5.75080e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791975  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940646  
      13Ap    -0.865171    14Ap    -0.861587     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.017149     5App    0.006778    18Ap     0.017832  
      19Ap     0.028280    20Ap     0.048735    21Ap     0.074463  
      22Ap     0.086973    23Ap     0.114985     6App    0.116607  
      24Ap     0.119778    25Ap     0.168352     7App    0.170378  
      26Ap     0.179387    27Ap     0.185924    28Ap     0.224497  
      29Ap     0.314290    30Ap     0.325319    31Ap     0.368733  
       8App    0.470427    32Ap     0.496766    33Ap     0.519299  
       9App    0.533818    34Ap     0.545074    35Ap     0.564897  
      36Ap     0.575177    37Ap     0.696940    38Ap     0.701409  
      10App    0.723508    39Ap     0.724511    40Ap     0.742678  
      41Ap     0.775688    42Ap     0.786361    11App    0.817742  
      12App    0.839295    43Ap     0.858473    44Ap     0.879468  
      45Ap     0.907049    13App    0.927059    46Ap     0.935606  
      47Ap     0.945566    48Ap     0.986307    14App    0.986559  
      49Ap     0.988408    15App    0.988436    50Ap     0.989159  
      16App    1.089611    51Ap     1.090227    52Ap     1.096703  
      53Ap     1.104076    54Ap     1.125923    55Ap     1.195027  
      17App    1.219654    18App    1.288363    56Ap     1.297117  
      19App    1.300197    20App    1.378068    21App    1.397811  
      57Ap     1.404625    58Ap     1.433836    59Ap     1.515004  
      22App    1.618360    23App    1.666594    60Ap     1.743792  
      61Ap     1.785740    24App    1.849555    62Ap     1.882361  
      25App    1.891278    63Ap     1.927347    26App    1.939906  
      64Ap     1.951723    65Ap     1.975918    66Ap     2.001280  
      67Ap     2.012947    27App    2.066012    68Ap     2.093282  
      69Ap     2.106291    70Ap     2.164460    71Ap     2.269703  
      72Ap     2.330899    73Ap     2.415854    28App    2.423634  
      74Ap     2.430830    75Ap     2.501260    76Ap     2.561699  
      29App    2.595255    77Ap     2.630596    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801565  
      33App    2.927552    34App    2.972886    79Ap     3.067635  
      35App    3.115647    80Ap     3.138262    81Ap     3.164674  
      82Ap     3.182260    83Ap     3.258348    84Ap     3.338527  
      85Ap     3.387287    86Ap     3.419442    87Ap     3.808647  
      88Ap     3.872847    36App    7.738441    89Ap     7.738839  
      90Ap     7.748951    91Ap     9.157620    92Ap    10.169955  
      37App   10.169992    93Ap    10.170352    38App   10.170357  
      94Ap    10.170620    39App   53.952857    95Ap    53.954653  
      96Ap    53.996399    97Ap   128.345115  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741197422598

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388178404068412
    Two-Electron Energy =                 266.1083739818535037
    Total Energy =                       -243.3874119742259836


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           5.931380523860     2.014280547289     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13870  B =      0.00334  C =      0.00327 [cm^-1]
  Rotational constants: A =   4157.97619  B =    100.27878  C =     97.98004 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5290214512E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52214730217560   -2.43522e+02   1.33584e-02 
   @DF-RHF iter   1:  -243.66289641841408   -1.40749e-01   4.22479e-04 
   @DF-RHF iter   2:  -243.66383267875966   -9.36260e-04   7.48640e-05 DIIS
   @DF-RHF iter   3:  -243.66389640122841   -6.37225e-05   2.75028e-05 DIIS
   @DF-RHF iter   4:  -243.66390587220670   -9.47098e-06   7.09500e-06 DIIS
   @DF-RHF iter   5:  -243.66390683444203   -9.62235e-07   1.83163e-06 DIIS
   @DF-RHF iter   6:  -243.66390688619714   -5.17551e-08   6.80409e-07 DIIS
   @DF-RHF iter   7:  -243.66390689490711   -8.70997e-09   1.36038e-07 DIIS
   @DF-RHF iter   8:  -243.66390689525133   -3.44215e-10   5.53104e-08 DIIS
   @DF-RHF iter   9:  -243.66390689530846   -5.71276e-11   1.33754e-08 DIIS
   @DF-RHF iter  10:  -243.66390689531369   -5.22959e-12   5.25879e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789430     3Ap   -15.787255  
       4Ap   -11.595722     5Ap   -11.440114     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.085136    18Ap    -0.058786    19Ap    -0.052566  
       5App   -0.034287    20Ap    -0.032179    21Ap    -0.023505  
       6App   -0.011771    22Ap    -0.011316    23Ap    -0.008138  
      24Ap     0.000548     7App    0.017660    25Ap     0.024281  
      26Ap     0.039271     8App    0.047520    27Ap     0.048789  
      28Ap     0.060108     9App    0.061207    10App    0.072606  
      29Ap     0.073585    30Ap     0.094180    31Ap     0.099855  
      11App    0.105779    32Ap     0.118267    12App    0.118387  
      33Ap     0.121886    13App    0.123201    34Ap     0.131329  
      35Ap     0.138650    14App    0.140499    36Ap     0.148637  
      37Ap     0.153005    15App    0.158618    38Ap     0.164286  
      39Ap     0.166641    40Ap     0.170808    41Ap     0.179871  
      16App    0.181362    17App    0.189369    42Ap     0.203219  
      43Ap     0.214648    44Ap     0.221055    45Ap     0.224319  
      18App    0.226714    46Ap     0.239445    47Ap     0.249063  
      19App    0.256514    48Ap     0.257561    49Ap     0.274338  
      50Ap     0.280359    20App    0.280396    51Ap     0.299161  
      21App    0.306512    52Ap     0.315835    53Ap     0.323523  
      22App    0.329507    54Ap     0.336980    23App    0.337007  
      55Ap     0.349242    56Ap     0.358464    57Ap     0.365698  
      58Ap     0.376464    24App    0.380376    59Ap     0.389101  
      60Ap     0.403102    25App    0.410818    61Ap     0.411487  
      62Ap     0.417030    63Ap     0.427999    64Ap     0.434459  
      26App    0.440221    65Ap     0.447368    66Ap     0.456896  
      27App    0.473976    67Ap     0.485546    68Ap     0.514768  
      28App    0.517492    69Ap     0.525558    29App    0.537737  
      30App    0.560100    70Ap     0.561434    71Ap     0.569230  
      31App    0.590961    72Ap     0.599428    32App    0.610641  
      73Ap     0.619315    74Ap     0.623335    33App    0.624421  
      34App    0.630565    75Ap     0.635969    76Ap     0.643676  
      77Ap     0.645823    35App    0.654210    78Ap     0.659885  
      79Ap     0.691930    80Ap     0.704664    81Ap     0.713728  
      36App    0.737721    82Ap     0.751562    83Ap     0.760197  
      37App    0.761067    84Ap     0.768046    38App    0.786135  
      85Ap     0.790412    86Ap     0.808110    87Ap     0.826576  
      88Ap     0.862882    89Ap     0.876577    90Ap     0.887190  
      39App    0.927082    91Ap     0.928100    92Ap     0.948603  
      40App    0.961529    93Ap     0.962556    94Ap     0.978365  
      41App    0.981071    95Ap     1.005636    96Ap     1.016500  
      97Ap     1.033851    42App    1.055228    43App    1.065236  
      98Ap     1.071183    44App    1.088879    99Ap     1.105404  
      45App    1.111742   100Ap     1.129194   101Ap     1.137968  
      46App    1.166536   102Ap     1.176256   103Ap     1.200281  
      47App    1.204673   104Ap     1.232927    48App    1.239831  
     105Ap     1.282898    49App    1.286073   106Ap     1.300843  
     107Ap     1.337815   108Ap     1.367690    50App    1.367735  
     109Ap     1.378770   110Ap     1.408642   111Ap     1.436339  
     112Ap     1.462001   113Ap     1.491183    51App    1.505129  
     114Ap     1.515711    52App    1.552147   115Ap     1.569000  
     116Ap     1.598704   117Ap     1.619750   118Ap     1.633134  
      53App    1.639495   119Ap     1.669611    54App    1.678876  
      55App    1.713832   120Ap     1.731341   121Ap     1.846279  
      56App    1.849821    57App    1.869139   122Ap     1.872172  
      58App    1.880246    59App    1.881520   123Ap     1.881529  
     124Ap     1.881594    60App    1.882055   125Ap     1.887388  
      61App    1.891960   126Ap     1.901218   127Ap     1.931409  
     128Ap     1.937849   129Ap     1.947271    62App    1.979220  
     130Ap     1.987053   131Ap     1.991136   132Ap     2.001178  
     133Ap     2.039874   134Ap     2.105836    63App    2.174611  
      64App    2.215734   135Ap     2.215910    65App    2.220962  
     136Ap     2.224454   137Ap     2.248650   138Ap     2.252761  
     139Ap     2.297670   140Ap     2.383548   141Ap     2.407573  
     142Ap     2.450373   143Ap     2.529837    66App    2.548485  
      67App    2.601792   144Ap     2.628303    68App    2.689155  
     145Ap     2.749916   146Ap     2.798950   147Ap     2.827923  
     148Ap     2.878711    69App    2.883751   149Ap     2.910183  
     150Ap     2.928668   151Ap     2.974197    70App    2.991877  
      71App    3.002442   152Ap     3.030245   153Ap     3.043640  
     154Ap     3.055026    72App    3.064396    73App    3.138189  
     155Ap     3.157739    74App    3.157965    75App    3.186010  
     156Ap     3.203963   157Ap     3.234265   158Ap     3.272850  
      76App    3.281171   159Ap     3.283723    77App    3.294771  
     160Ap     3.299015    78App    3.299021    79App    3.325617  
     161Ap     3.331850    80App    3.352208   162Ap     3.364167  
     163Ap     3.417854   164Ap     3.427871   165Ap     3.463241  
      81App    3.486670    82App    3.521670   166Ap     3.548993  
     167Ap     3.566105   168Ap     3.586961    83App    3.589898  
      84App    3.629202   169Ap     3.638165    85App    3.657342  
     170Ap     3.662788   171Ap     3.693898    86App    3.735210  
     172Ap     3.745463   173Ap     3.799167    87App    3.822538  
     174Ap     3.876221    88App    3.901546   175Ap     3.929704  
      89App    3.932349   176Ap     3.942495    90App    4.018570  
     177Ap     4.031911    91App    4.042500   178Ap     4.051848  
     179Ap     4.093484   180Ap     4.106313    92App    4.124396  
     181Ap     4.130180    93App    4.179468   182Ap     4.205700  
      94App    4.206263    95App    4.215482   183Ap     4.228935  
     184Ap     4.235173    96App    4.238968   185Ap     4.272487  
      97App    4.287873   186Ap     4.309341    98App    4.345194  
     187Ap     4.355792    99App    4.387150   188Ap     4.427980  
     189Ap     4.431459   100App    4.454058   190Ap     4.466751  
     191Ap     4.504744   192Ap     4.530926   193Ap     4.562726  
     194Ap     4.577034   195Ap     4.603868   196Ap     4.627134  
     101App    4.670881   197Ap     4.712548   198Ap     4.821052  
     199Ap     4.868823   200Ap     4.917331   201Ap     4.940633  
     202Ap     4.945045   102App    4.966879   103App    4.980883  
     203Ap     4.992211   104App    5.014568   204Ap     5.026996  
     105App    5.040964   106App    5.074501   205Ap     5.109548  
     107App    5.142031   108App    5.201938   206Ap     5.244934  
     109App    5.270790   207Ap     5.271239   208Ap     5.334493  
     209Ap     5.385243   110App    5.393325   111App    5.399455  
     210Ap     5.456199   211Ap     5.496672   112App    5.515830  
     212Ap     5.555194   213Ap     5.566014   113App    5.571054  
     114App    5.610320   214Ap     5.632798   215Ap     5.673468  
     115App    5.744278   216Ap     5.774526   116App    5.795154  
     217Ap     5.818813   117App    5.850932   118App    5.866621  
     218Ap     5.884907   219Ap     5.940807   220Ap     5.985897  
     119App    6.012858   221Ap     6.034821   120App    6.085247  
     222Ap     6.106147   223Ap     6.148137   224Ap     6.171697  
     225Ap     6.317531   226Ap     6.441565   227Ap     6.599357  
     228Ap     6.735831   229Ap     6.814360   230Ap     6.969093  
     231Ap     7.047629   232Ap     7.126838   233Ap     7.163382  
     234Ap     7.318576   121App   10.044127   235Ap    10.049917  
     236Ap    10.090672   122App   10.103797   123App   10.104052  
     237Ap    10.104119   124App   10.104131   238Ap    10.104166  
     239Ap    10.106475   240Ap    10.119863   125App   12.581934  
     241Ap    12.582203   126App   12.588529   242Ap    12.595087  
     243Ap    12.617062   244Ap    16.911357   245Ap    24.411928  
     246Ap    24.734958   247Ap    34.016823   248Ap    34.072713  
     249Ap    34.521083   127App   84.035503   250Ap    84.041114  
     251Ap    84.084964   252Ap    88.087511   253Ap   288.897871  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390689531369

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988474112703898
    Two-Electron Energy =                 266.3919086316293487
    Total Energy =                       -243.6639068953136871



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 16:01:54 2019
Module time:
	user time   =      59.06 seconds =       0.98 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    5316.28 seconds =      88.60 minutes
	system time =      87.76 seconds =       1.46 minutes
	total time  =       1884 seconds =      31.40 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:01:54 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639068953136871 [Eh]
	 Singles Energy            =      -0.0000000000001103 [Eh]
	 Same-Spin Energy          =      -0.2392743756867049 [Eh]
	 Opposite-Spin Energy      =      -0.8067100481413898 [Eh]
	 Correlation Energy        =      -1.0459844238282050 [Eh]
	 Total Energy              =    -244.7098913191418887 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797581252289016 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680520577696677 [Eh]
	 SCS Correlation Energy    =      -1.0478101829986797 [Eh]
	 SCS Total Energy          =    -244.7117170783123754 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:01:58 2019
Module time:
	user time   =      13.34 seconds =       0.22 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5329.62 seconds =      88.83 minutes
	system time =      88.27 seconds =       1.47 minutes
	total time  =       1888 seconds =      31.47 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70989131914189)

   ==> 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 g5
*** at Tue Mar 12 16:01:58 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.931380523860     2.014280547289     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13870  B =      0.00334  C =      0.00327 [cm^-1]
  Rotational constants: A =   4157.97619  B =    100.27878  C =     97.98004 [MHz]
  Nuclear repulsion =  279.021715726138154

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7795497878E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41011822665450   -2.88410e+02   2.47032e-01 
   @DF-RHF iter   1:  -421.54792101046348   -1.33138e+02   2.48356e-01 
   @DF-RHF iter   2:  -412.89392405827596    8.65400e+00   2.06095e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -501.48055492126127   -8.85866e+01   1.20906e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -431.99484385217806    6.94857e+01   8.86199e-02 DIIS
   @DF-RHF iter   5:  -390.95867654256131    4.10362e+01   1.49605e-01 DIIS
   @DF-RHF iter   6:  -392.11289848057390   -1.15422e+00   1.50766e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   7:  -513.41064649841246   -1.21298e+02   8.72814e-02 DIIS
   @DF-RHF iter   8:  -518.89922495334508   -5.48858e+00   6.99477e-02 DIIS
   @DF-RHF iter   9:  -521.48748109681651   -2.58826e+00   5.87320e-02 DIIS
   @DF-RHF iter  10:  -530.97943966116259   -9.49196e+00   3.99662e-02 DIIS
   @DF-RHF iter  11:  -540.02565462309781   -9.04621e+00   1.13189e-02 DIIS
   @DF-RHF iter  12:  -540.18836146245326   -1.62707e-01   3.38177e-03 DIIS
   @DF-RHF iter  13:  -540.20369084772665   -1.53294e-02   6.92928e-04 DIIS
   @DF-RHF iter  14:  -540.20540245510972   -1.71161e-03   3.58181e-04 DIIS
   @DF-RHF iter  15:  -540.20565325975861   -2.50805e-04   1.22737e-04 DIIS
   @DF-RHF iter  16:  -540.20572790076255   -7.46410e-05   3.60185e-05 DIIS
   @DF-RHF iter  17:  -540.20573379909524   -5.89833e-06   1.12083e-05 DIIS
   @DF-RHF iter  18:  -540.20573406050801   -2.61413e-07   5.74381e-06 DIIS
   @DF-RHF iter  19:  -540.20573412142164   -6.09136e-08   2.01559e-06 DIIS
   @DF-RHF iter  20:  -540.20573413138766   -9.96602e-09   4.90957e-07 DIIS
   @DF-RHF iter  21:  -540.20573413207956   -6.91898e-10   9.45373e-08 DIIS
   @DF-RHF iter  22:  -540.20573413213594   -5.63887e-11   2.90872e-08 DIIS
   @DF-RHF iter  23:  -540.20573413214083   -4.88853e-12   8.93836e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.712514     2Ap   -15.701607     3Ap   -15.694739  
       4Ap   -11.511777     5Ap   -11.368726     6Ap    -7.529588  
       7Ap    -5.378509     8Ap    -5.377698     1App   -5.377633  
       9Ap    -2.072041    10Ap    -2.071779     2App   -2.071712  
       3App   -2.070875    11Ap    -2.070874    12Ap    -1.436582  
      13Ap    -1.301554    14Ap    -1.285667    15Ap    -1.052158  
      16Ap    -0.950970    17Ap    -0.890538    18Ap    -0.850765  
      19Ap    -0.779896    20Ap    -0.768154     4App   -0.742101  
      21Ap    -0.715296    22Ap    -0.676095     5App   -0.664254  
      23Ap    -0.647744     6App   -0.537106     7App   -0.504465  
      24Ap    -0.199225    25Ap    -0.196464     8App   -0.196141  

    Virtual:                                                              

      26Ap     0.071808     9App    0.094450    27Ap     0.105104  
      28Ap     0.127386    29Ap     0.147870    30Ap     0.163897  
      10App    0.189348    31Ap     0.195055    32Ap     0.214366  
      33Ap     0.271136    34Ap     0.308792    35Ap     0.404383  
      36Ap     0.411398    37Ap     0.454923    11App    0.551068  
      38Ap     0.574603    39Ap     0.583301    40Ap     0.603094  
      12App    0.620093    41Ap     0.632492    42Ap     0.649864  
      43Ap     0.674678    44Ap     0.729986    13App    0.732254  
      45Ap     0.732397    46Ap     0.774013    47Ap     0.783930  
      48Ap     0.794542    49Ap     0.796874    14App    0.797359  
      50Ap     0.799075    15App    0.799078    16App    0.799863  
      51Ap     0.815922    52Ap     0.823079    53Ap     0.856940  
      17App    0.902700    54Ap     0.907862    18App    0.931460  
      55Ap     0.952938    56Ap     0.983927    19App    1.015713  
      57Ap     1.027532    58Ap     1.033768    59Ap     1.188667  
      60Ap     1.205584    61Ap     1.284294    20App    1.302777  
      21App    1.372973    62Ap     1.386587    22App    1.394871  
      23App    1.467877    24App    1.487999    63Ap     1.495014  
      64Ap     1.520180    65Ap     1.597956    25App    1.694909  
      26App    1.752390    66Ap     1.829538    67Ap     1.879308  
      27App    1.932592    68Ap     1.964665    28App    1.975318  
      69Ap     2.011528    29App    2.031197    70Ap     2.038569  
      71Ap     2.061687    72Ap     2.093495    73Ap     2.097618  
      30App    2.149108    74Ap     2.183299    75Ap     2.194754  
      76Ap     2.250710    77Ap     2.358597    78Ap     2.416647  
      31App    2.505662    79Ap     2.510582    80Ap     2.515013  
      81Ap     2.586236    82Ap     2.649062    32App    2.685714  
      83Ap     2.718216    33App    2.741836    34App    2.773750  
      35App    2.864864    84Ap     2.882145    36App    3.013765  
      37App    3.062659    85Ap     3.150288    38App    3.196483  
      86Ap     3.221413    87Ap     3.252395    88Ap     3.275929  
      89Ap     3.346087    90Ap     3.431284    91Ap     3.477127  
      92Ap     3.506665    93Ap     3.900602    94Ap     3.960976  
      39App   19.333747    95Ap    19.334747    96Ap    19.358470  
      97Ap    56.549398  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20573413214083

   => Energetics <=

    Nuclear Repulsion Energy =            279.0217157261381544
    One-Electron Energy =               -1401.6444056067989550
    Two-Electron Energy =                 582.4169557485199675
    Total Energy =                       -540.2057341321408330


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            5.931380523860     2.014280547289     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13870  B =      0.00334  C =      0.00327 [cm^-1]
  Rotational constants: A =   4157.97619  B =    100.27878  C =     97.98004 [MHz]
  Nuclear repulsion =  279.021715726138098

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5290214512E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34491258464357   -5.40345e+02   1.34188e-02 
   @DF-RHF iter   1:  -540.49895454544344   -1.54042e-01   4.56685e-04 
   @DF-RHF iter   2:  -540.50089267613441   -1.93813e-03   9.26367e-05 DIIS
   @DF-RHF iter   3:  -540.50106271886750   -1.70043e-04   3.64398e-05 DIIS
   @DF-RHF iter   4:  -540.50108360901561   -2.08901e-05   1.00309e-05 DIIS
   @DF-RHF iter   5:  -540.50108639061068   -2.78160e-06   2.44948e-06 DIIS
   @DF-RHF iter   6:  -540.50108650511220   -1.14502e-07   8.33111e-07 DIIS
   @DF-RHF iter   7:  -540.50108652403310   -1.89209e-08   1.75558e-07 DIIS
   @DF-RHF iter   8:  -540.50108652524909   -1.21599e-09   8.20734e-08 DIIS
   @DF-RHF iter   9:  -540.50108652545941   -2.10321e-10   1.88139e-08 DIIS
   @DF-RHF iter  10:  -540.50108652547658   -1.71667e-11   8.72025e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.706141     2Ap   -15.697336     3Ap   -15.688431  
       4Ap   -11.504689     5Ap   -11.359491     6Ap    -7.559966  
       7Ap    -5.408552     8Ap    -5.407955     1App   -5.407899  
       9Ap    -2.102498    10Ap    -2.102293     2App   -2.102230  
       3App   -2.101562    11Ap    -2.101560    12Ap    -1.444615  
      13Ap    -1.310590    14Ap    -1.295234    15Ap    -1.057387  
      16Ap    -0.953239    17Ap    -0.886137    18Ap    -0.846506  
      19Ap    -0.774990    20Ap    -0.763689     4App   -0.738755  
      21Ap    -0.709678    22Ap    -0.702272     5App   -0.660950  
      23Ap    -0.645093     6App   -0.533704     7App   -0.501209  
      24Ap    -0.222052    25Ap    -0.219805     8App   -0.219546  

    Virtual:                                                              

      26Ap    -0.001210    27Ap     0.026337    28Ap     0.043658  
      29Ap     0.068543    30Ap     0.071371     9App    0.071936  
      10App    0.086598    31Ap     0.088354    11App    0.105907  
      32Ap     0.113119    33Ap     0.123420    34Ap     0.129226  
      12App    0.136064    35Ap     0.136331    36Ap     0.142867  
      13App    0.145909    37Ap     0.174803    14App    0.178933  
      38Ap     0.185737    39Ap     0.190019    15App    0.193200  
      40Ap     0.198353    41Ap     0.215778    16App    0.222242  
      42Ap     0.236610    43Ap     0.243242    44Ap     0.249013  
      17App    0.253516    45Ap     0.254729    46Ap     0.261880  
      18App    0.261917    47Ap     0.270761    19App    0.275353  
      20App    0.284060    48Ap     0.284886    49Ap     0.296408  
      50Ap     0.304200    21App    0.311036    51Ap     0.311435  
      52Ap     0.318175    53Ap     0.331622    22App    0.333578  
      54Ap     0.333780    55Ap     0.354003    56Ap     0.361384  
      23App    0.371509    57Ap     0.382414    24App    0.395228  
      58Ap     0.396654    59Ap     0.401592    25App    0.407048  
      60Ap     0.412369    26App    0.419759    61Ap     0.434083  
      62Ap     0.440087    63Ap     0.449072    64Ap     0.453720  
      65Ap     0.457832    27App    0.459330    28App    0.464723  
      66Ap     0.479265    67Ap     0.489082    29App    0.501897  
      68Ap     0.503163    69Ap     0.506630    70Ap     0.512635  
      71Ap     0.520556    30App    0.522229    72Ap     0.536574  
      73Ap     0.544977    31App    0.567457    74Ap     0.573509  
      75Ap     0.600222    76Ap     0.606453    32App    0.607182  
      77Ap     0.614174    33App    0.619645    34App    0.626745  
      78Ap     0.628886    79Ap     0.640801    35App    0.643818  
      80Ap     0.653398    36App    0.655521    81Ap     0.659261  
      82Ap     0.681064    37App    0.698047    83Ap     0.705979  
      84Ap     0.727776    38App    0.736215    85Ap     0.770971  
      86Ap     0.792044    87Ap     0.799511    39App    0.817479  
      88Ap     0.836916    89Ap     0.843798    90Ap     0.849878  
      40App    0.850767    91Ap     0.866735    41App    0.874379  
      92Ap     0.880193    93Ap     0.902641    94Ap     0.922870  
      95Ap     0.950843    96Ap     0.975249    97Ap     0.988286  
      42App    1.011287    98Ap     1.020707    99Ap     1.035876  
      43App    1.046240   100Ap     1.059675   101Ap     1.066016  
      44App    1.073869   102Ap     1.093543   103Ap     1.111315  
     104Ap     1.127388    45App    1.141111    46App    1.151005  
     105Ap     1.160297    47App    1.175384    48App    1.201809  
     106Ap     1.213037   107Ap     1.226994   108Ap     1.255975  
      49App    1.259194   109Ap     1.281651    50App    1.289755  
      51App    1.292333   110Ap     1.293680    52App    1.293685  
     111Ap     1.294199    53App    1.295021   112Ap     1.302060  
     113Ap     1.306961    54App    1.326398   114Ap     1.353160  
      55App    1.371667   115Ap     1.375273   116Ap     1.389419  
     117Ap     1.425025    56App    1.455485   118Ap     1.458539  
     119Ap     1.462318   120Ap     1.500975   121Ap     1.523958  
     122Ap     1.558015   123Ap     1.590104    57App    1.593078  
      58App    1.605070   124Ap     1.606018   125Ap     1.613488  
      59App    1.642340   126Ap     1.654175   127Ap     1.669555  
     128Ap     1.697953   129Ap     1.707557   130Ap     1.715764  
      60App    1.721357   131Ap     1.759085    61App    1.770148  
      62App    1.798845   132Ap     1.812968   133Ap     1.934101  
      63App    1.934843   134Ap     1.937143    64App    1.939913  
      65App    1.944054   135Ap     1.955669    66App    1.978999  
     136Ap     1.980191   137Ap     2.016391   138Ap     2.031279  
      67App    2.069925   139Ap     2.071313   140Ap     2.081416  
     141Ap     2.095081   142Ap     2.129987   143Ap     2.196766  
      68App    2.259924   144Ap     2.336616   145Ap     2.387466  
     146Ap     2.473524   147Ap     2.496790   148Ap     2.540001  
     149Ap     2.620668    69App    2.639345    70App    2.691727  
     150Ap     2.716999    71App    2.777747   151Ap     2.839229  
     152Ap     2.885836   153Ap     2.913834    72App    2.964913  
     154Ap     2.972359   155Ap     3.003965   156Ap     3.011641  
     157Ap     3.064629    73App    3.072323    74App    3.089795  
     158Ap     3.117146   159Ap     3.131967   160Ap     3.146054  
      75App    3.155245    76App    3.220049    77App    3.240239  
     161Ap     3.246331    78App    3.276743   162Ap     3.290342  
     163Ap     3.324599   164Ap     3.361335    79App    3.371800  
     165Ap     3.373327    80App    3.382609    81App    3.388192  
     166Ap     3.392487    82App    3.414696   167Ap     3.417264  
      83App    3.443952   168Ap     3.449778   169Ap     3.505420  
     170Ap     3.516402   171Ap     3.554089    84App    3.566084  
      85App    3.609217   172Ap     3.639499    86App    3.653999  
     173Ap     3.654292    87App    3.654437    88App    3.654887  
     174Ap     3.654897   175Ap     3.655425   176Ap     3.658043  
     177Ap     3.674006   178Ap     3.676439    89App    3.682752  
      90App    3.713235   179Ap     3.730447    91App    3.740773  
     180Ap     3.751387   181Ap     3.782074    92App    3.826921  
     182Ap     3.836869   183Ap     3.883551    93App    3.910894  
     184Ap     3.959618    94App    3.988223   185Ap     4.014299  
     186Ap     4.029856    95App    4.032155    96App    4.104319  
     187Ap     4.122918    97App    4.133039   188Ap     4.139650  
     189Ap     4.187566    98App    4.216631   190Ap     4.217535  
      99App    4.264114   100App    4.291969   191Ap     4.294371  
     101App    4.311395   192Ap     4.314133   193Ap     4.322360  
     102App    4.329568   194Ap     4.363584   103App    4.377993  
     195Ap     4.406640   104App    4.433329   196Ap     4.442365  
     105App    4.473242   197Ap     4.516146   198Ap     4.517914  
     106App    4.536046   199Ap     4.556714   200Ap     4.591052  
     201Ap     4.621818   202Ap     4.651194   203Ap     4.668201  
     204Ap     4.692274   205Ap     4.714647   107App    4.753151  
     206Ap     4.805263   207Ap     4.848578   208Ap     4.905810  
     209Ap     4.961562   210Ap     5.000723   211Ap     5.024549  
     212Ap     5.045054   108App    5.061923   109App    5.066451  
     213Ap     5.084066   110App    5.101096   214Ap     5.115396  
     111App    5.130104   112App    5.170949   215Ap     5.202997  
     113App    5.229456   114App    5.287305   216Ap     5.333386  
     217Ap     5.354325   115App    5.355519   218Ap     5.427281  
     219Ap     5.469394   116App    5.484321   117App    5.486088  
     220Ap     5.543943   221Ap     5.584454   118App    5.605884  
     222Ap     5.643643   119App    5.651438   223Ap     5.653733  
     120App    5.698035   224Ap     5.716462   225Ap     5.762728  
     121App    5.834963   226Ap     5.861171   122App    5.885578  
     227Ap     5.909017   123App    5.932922   124App    5.955761  
     228Ap     5.968268   229Ap     6.035844   230Ap     6.079052  
     125App    6.107961   231Ap     6.126101   126App    6.175281  
     232Ap     6.193299   233Ap     6.237627   234Ap     6.261791  
     235Ap     6.409879   236Ap     6.533766   237Ap     6.691852  
     238Ap     6.824447   239Ap     6.908376   240Ap     7.064596  
     241Ap     7.139823   242Ap     7.217091   243Ap     7.254887  
     244Ap     7.410396   245Ap    24.502640   246Ap    24.815936  
     247Ap    34.104784   248Ap    34.167498   249Ap    34.612405  
     127App   35.401572   250Ap    35.406297   251Ap    35.443310  
     252Ap    43.630938   253Ap   118.851073  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50108652547658

   => Energetics <=

    Nuclear Repulsion Energy =            279.0217157261380976
    One-Electron Energy =               -1401.5734967439416323
    Two-Electron Energy =                 582.0506944923268975
    Total Energy =                       -540.5010865254765804



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:   280.2171      Y:    95.1610      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -290.5051      Y:   -98.1189      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.2880      Y:    -2.9579      Z:     0.0000     Total:    10.7048

  Dipole Moment: [D]
     X:   -26.1495      Y:    -7.5183      Z:     0.0000     Total:    27.2089


*** tstop() called on g5 at Tue Mar 12 16:02:19 2019
Module time:
	user time   =      62.54 seconds =       1.04 minutes
	system time =       0.92 seconds =       0.02 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    5392.17 seconds =      89.87 minutes
	system time =      89.19 seconds =       1.49 minutes
	total time  =       1909 seconds =      31.82 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:02:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5010865254765804 [Eh]
	 Singles Energy            =      -0.0000000000003105 [Eh]
	 Same-Spin Energy          =      -0.4515051368314591 [Eh]
	 Opposite-Spin Energy      =      -1.1876182434737674 [Eh]
	 Correlation Energy        =      -1.6391233803055369 [Eh]
	 Total Energy              =    -542.1402099057821715 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1505017122771530 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4251418921685208 [Eh]
	 SCS Correlation Energy    =      -1.5756436044459843 [Eh]
	 SCS Total Energy          =    -542.0767301299225664 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:02:23 2019
Module time:
	user time   =      16.08 seconds =       0.27 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5408.25 seconds =      90.14 minutes
	system time =      89.72 seconds =       1.50 minutes
	total time  =       1913 seconds =      31.88 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14020990578217)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045448128638        0.000000000000        0.000000000000
        2     -542.140209905782      -59.463915394717      -59.463915394717

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.3   -59.463915
Molecule: Setting geometry variable R to 4.400000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:02:24 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            6.031209303484     2.020129885598     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13849  B =      0.00325  C =      0.00317 [cm^-1]
  Rotational constants: A =   4151.73341  B =     97.29862  C =     95.12973 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796222095E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96272406328505   -3.09627e+01   2.39758e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -157.98168073593251   -1.27019e+02   2.70666e-01 
   @DF-RHF iter   2:  -290.16655133548716   -1.32185e+02   1.56574e-01 DIIS
   @DF-RHF iter   3:  -295.14105926744207   -4.97451e+00   3.33661e-02 DIIS
   @DF-RHF iter   4:  -296.67666259326558   -1.53560e+00   8.14469e-03 DIIS
   @DF-RHF iter   5:  -296.72259102537544   -4.59284e-02   1.61320e-03 DIIS
   @DF-RHF iter   6:  -296.72540588591977   -2.81486e-03   1.25807e-04 DIIS
   @DF-RHF iter   7:  -296.72544414638924   -3.82605e-05   2.09918e-05 DIIS
   @DF-RHF iter   8:  -296.72544578804877   -1.64166e-06   4.23881e-06 DIIS
   @DF-RHF iter   9:  -296.72544584586342   -5.78146e-08   3.39274e-07 DIIS
   @DF-RHF iter  10:  -296.72544584617259   -3.09171e-10   9.26014e-08 DIIS
   @DF-RHF iter  11:  -296.72544584618851   -1.59162e-11   8.25766e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.434232     2Ap    -5.282692     3Ap    -5.282567  
       1App   -5.282559     4Ap    -1.976206     5Ap    -1.976166  
       2App   -1.976157     3App   -1.976026     6Ap    -1.976026  
       7Ap    -0.581482     4App   -0.103078     8Ap    -0.103069  
       9Ap    -0.102806  

    Virtual:                                                              

      10Ap     0.158486    11Ap     0.208665    12Ap     0.242436  
      13Ap     0.293873     5App    0.303856    14Ap     0.309579  
      15Ap     0.367403    16Ap     0.397420    17Ap     0.414070  
       6App    0.466703    18Ap     0.470199    19Ap     0.549072  
      20Ap     0.567774     7App    0.592394    21Ap     0.608688  
      22Ap     0.664666    23Ap     0.671476     8App    0.687600  
      24Ap     0.718808    25Ap     0.769002     9App    0.769234  
      26Ap     0.823587    10App    0.824349    27Ap     0.839474  
      28Ap     0.842450    29Ap     0.855231    11App    0.892203  
      30Ap     0.892204    12App    0.892258    31Ap     0.892309  
      32Ap     0.892995    13App    0.927823    33Ap     0.976342  
      34Ap     1.006182    35Ap     1.059616    36Ap     1.153362  
      37Ap     1.179391    38Ap     1.302217    39Ap     1.350808  
      14App    1.592433    40Ap     1.655513    41Ap     1.728205  
      42Ap     1.762639    43Ap     1.811430    44Ap     1.821964  
      45Ap     1.846757    46Ap     1.928166    15App    2.013420  
      47Ap     2.014701    16App    2.103445    48Ap     2.131814  
      17App    2.136680    49Ap     2.163983    18App    2.219069  
      50Ap     2.245016    19App    2.253194    51Ap     2.283453  
      20App    2.295363    52Ap     2.342443    21App    2.350528  
      53Ap     2.395753    54Ap     2.424677    55Ap     2.432991  
      22App    2.463158    56Ap     2.500635    23App    2.524741  
      57Ap     2.651813    58Ap     2.701840    59Ap     2.724799  
      24App    2.756830    60Ap     2.777658    61Ap     2.911269  
      25App    2.914256    26App    2.926291    62Ap     3.001025  
      63Ap     3.029594    64Ap     3.112780    27App    3.189032  
      65Ap     3.195731    66Ap     3.224098    67Ap     3.284761  
      68Ap     3.319307    69Ap     3.421396    70Ap     3.498433  
      28App    3.518029    71Ap     3.569065    72Ap     3.649399  
      73Ap     3.950638    29App    3.981691    30App    4.006210  
      31App    4.066715    32App    4.110404    33App    4.139119  
      34App    4.178780    35App    4.288486    74Ap     4.314504  
      75Ap     4.344735    36App    4.415600    76Ap     4.422018  
      37App    4.443250    77Ap     4.502105    78Ap     4.667927  
      79Ap     4.824164    80Ap     4.934175    81Ap     5.049471  
      82Ap     5.095797    38App    5.240371    83Ap     5.270840  
      84Ap     5.471012    85Ap     5.893361    86Ap     6.241044  
      87Ap     6.270025    88Ap     6.362700    89Ap     6.399430  
      39App   19.428679    90Ap    19.429471    91Ap    19.448690  
      92Ap    19.502817    93Ap    19.737013    94Ap    26.738822  
      95Ap    26.877462    96Ap    26.976851    97Ap    56.643422  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72544584618851

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3447617858216745
    Two-Electron Energy =                 228.6193159396331680
    Total Energy =                       -296.7254458461885065


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.031209303484     2.020129885598     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13849  B =      0.00325  C =      0.00317 [cm^-1]
  Rotational constants: A =   4151.73341  B =     97.29862  C =     95.12973 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5312195128E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72996921745266   -2.96730e+02   1.25612e-03 
   @DF-RHF iter   1:  -296.74252105600624   -1.25518e-02   1.67002e-04 
   @DF-RHF iter   2:  -296.74360773945136   -1.08668e-03   5.03527e-05 DIIS
   @DF-RHF iter   3:  -296.74374772674923   -1.39987e-04   9.20732e-06 DIIS
   @DF-RHF iter   4:  -296.74375033098647   -2.60424e-06   2.89709e-06 DIIS
   @DF-RHF iter   5:  -296.74375054973217   -2.18746e-07   4.18633e-07 DIIS
   @DF-RHF iter   6:  -296.74375056180702   -1.20748e-08   1.38065e-07 DIIS
   @DF-RHF iter   7:  -296.74375056262954   -8.22524e-10   5.38394e-08 DIIS
   @DF-RHF iter   8:  -296.74375056270577   -7.62270e-11   9.40897e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465099     2Ap    -5.313282     1App   -5.313282  
       3Ap    -5.313282     4Ap    -2.007181     5Ap    -2.007180  
       2App   -2.007180     6Ap    -2.007178     3App   -2.007178  
       7Ap    -0.608050     4App   -0.126413     8Ap    -0.126409  
       9Ap    -0.126386  

    Virtual:                                                              

      10Ap     0.108286    11Ap     0.138450    12Ap     0.165004  
       5App    0.182504    13Ap     0.183066    14Ap     0.193368  
      15Ap     0.195653     6App    0.196320    16Ap     0.213131  
      17Ap     0.222162    18Ap     0.243480     7App    0.251763  
      19Ap     0.265394     8App    0.273993    20Ap     0.276362  
      21Ap     0.292536    22Ap     0.300128    23Ap     0.305444  
       9App    0.319022    10App    0.322145    24Ap     0.335379  
      11App    0.343714    25Ap     0.345138    12App    0.348508  
      26Ap     0.351530    27Ap     0.353913    28Ap     0.365669  
      29Ap     0.370087    30Ap     0.383362    13App    0.396908  
      31Ap     0.405657    14App    0.407331    32Ap     0.411089  
      15App    0.416557    33Ap     0.428746    34Ap     0.445988  
      35Ap     0.448210    16App    0.449248    36Ap     0.464131  
      17App    0.474361    37Ap     0.477165    38Ap     0.481261  
      39Ap     0.489728    18App    0.512127    40Ap     0.519756  
      19App    0.528620    41Ap     0.531494    42Ap     0.545617  
      43Ap     0.547025    20App    0.548591    21App    0.555670  
      44Ap     0.565436    22App    0.569908    45Ap     0.577433  
      46Ap     0.591011    47Ap     0.602899    48Ap     0.628627  
      49Ap     0.634023    23App    0.641237    50Ap     0.642666  
      51Ap     0.649853    24App    0.660120    52Ap     0.664335  
      53Ap     0.680560    54Ap     0.700318    25App    0.707222  
      55Ap     0.712543    26App    0.716278    56Ap     0.719930  
      27App    0.720138    28App    0.732369    57Ap     0.733255  
      58Ap     0.736454    29App    0.737411    59Ap     0.748038  
      30App    0.760898    60Ap     0.769097    31App    0.784442  
      61Ap     0.787140    62Ap     0.797798    63Ap     0.812160  
      64Ap     0.820195    65Ap     0.840391    66Ap     0.855364  
      32App    0.861174    67Ap     0.868516    68Ap     0.874689  
      33App    0.897978    34App    0.921385    69Ap     0.929384  
      70Ap     0.952316    71Ap     0.959809    35App    0.985171  
      72Ap     0.999555    73Ap     1.004075    74Ap     1.025843  
      75Ap     1.047661    76Ap     1.088225    77Ap     1.105578  
      78Ap     1.117306    36App    1.121144    79Ap     1.186845  
      80Ap     1.235301    81Ap     1.299835    37App    1.315074  
      82Ap     1.342495    38App    1.374557    83Ap     1.377656  
      84Ap     1.386820    39App    1.386832    40App    1.386875  
      85Ap     1.386896    41App    1.387963    86Ap     1.391662  
      87Ap     1.402137    42App    1.404735    88Ap     1.412218  
      89Ap     1.425550    43App    1.450666    90Ap     1.456079  
      91Ap     1.469312    44App    1.480947    92Ap     1.483192  
      45App    1.485156    93Ap     1.504400    46App    1.519557  
      94Ap     1.527344    95Ap     1.567196    96Ap     1.570805  
      47App    1.580275    97Ap     1.587945    48App    1.605989  
      98Ap     1.621449    99Ap     1.635843    49App    1.643685  
     100Ap     1.644222    50App    1.669382   101Ap     1.679432  
     102Ap     1.684232    51App    1.696418   103Ap     1.697917  
      52App    1.700453   104Ap     1.704554   105Ap     1.720527  
     106Ap     1.731627    53App    1.743512   107Ap     1.765974  
     108Ap     1.781927    54App    1.789626   109Ap     1.805074  
     110Ap     1.818805   111Ap     1.847434   112Ap     1.875199  
      55App    1.881699   113Ap     1.882117   114Ap     1.902334  
      56App    1.928148   115Ap     1.935234    57App    2.014192  
     116Ap     2.015092    58App    2.029165   117Ap     2.029355  
      59App    2.037089   118Ap     2.045067   119Ap     2.066283  
     120Ap     2.075790   121Ap     2.132432    60App    2.148174  
     122Ap     2.156238   123Ap     2.210095    61App    2.217321  
     124Ap     2.244757    62App    2.251505   125Ap     2.362771  
     126Ap     2.394732    63App    2.450915   127Ap     2.457419  
      64App    2.467196   128Ap     2.488765   129Ap     2.543780  
     130Ap     2.575092   131Ap     2.587291    65App    2.672320  
     132Ap     2.683320    66App    2.753295   133Ap     2.780892  
     134Ap     2.859767   135Ap     2.939463   136Ap     2.966041  
     137Ap     3.123500   138Ap     3.173983   139Ap     3.182547  
     140Ap     3.301457   141Ap     3.330114   142Ap     3.536199  
     143Ap     3.582632    67App    3.704584   144Ap     3.731120  
      68App    3.748838   145Ap     3.748840    69App    3.748854  
     146Ap     3.749185    70App    3.749303   147Ap     3.751852  
     148Ap     3.764656    71App    3.781060    72App    3.825133  
      73App    3.900216   149Ap     3.914214    74App    3.919848  
      75App    3.935666    76App    3.961459   150Ap     3.979648  
      77App    4.003770   151Ap     4.012997    78App    4.095393  
     152Ap     4.101598    79App    4.102334   153Ap     4.122164  
     154Ap     4.139017   155Ap     4.203068   156Ap     4.224628  
      80App    4.252837   157Ap     4.273480   158Ap     4.300032  
      81App    4.315120   159Ap     4.319505   160Ap     4.388831  
      82App    4.396252    83App    4.436831   161Ap     4.446172  
      84App    4.464738   162Ap     4.479899   163Ap     4.520683  
      85App    4.553428   164Ap     4.563408   165Ap     4.621316  
     166Ap     4.652799    86App    4.662647    87App    4.666827  
     167Ap     4.671028    88App    4.695113   168Ap     4.718824  
      89App    4.725379   169Ap     4.740420    90App    4.762287  
      91App    4.769999   170Ap     4.779032   171Ap     4.797094  
     172Ap     4.814561   173Ap     4.852620    92App    4.857753  
      93App    4.865933   174Ap     4.866478    94App    4.902019  
      95App    4.908553   175Ap     4.914822   176Ap     4.928159  
      96App    4.928572   177Ap     4.938302    97App    4.946729  
     178Ap     4.951680    98App    4.953657   179Ap     4.967614  
      99App    4.987520   180Ap     5.000671   181Ap     5.034040  
     182Ap     5.050926   183Ap     5.086359   100App    5.089490  
     184Ap     5.107658   101App    5.118913   185Ap     5.159022  
     186Ap     5.190230   102App    5.194129   187Ap     5.251350  
     188Ap     5.256641   103App    5.302826   189Ap     5.310587  
     190Ap     5.346244   191Ap     5.387616   192Ap     5.456966  
     193Ap     5.481758   104App    5.511813   194Ap     5.513931  
     195Ap     5.558922   196Ap     5.582376   197Ap     5.630452  
     198Ap     5.698935   199Ap     5.805773   200Ap     5.857008  
     201Ap     5.880976   202Ap     5.941670   203Ap     5.952474  
     105App    5.998047   204Ap     6.089870   106App    6.111922  
     205Ap     6.223823   206Ap     6.236007   107App    6.255046  
     108App    6.339578   207Ap     6.375944   109App    6.395924  
     110App    6.477769   208Ap     6.496208   111App    6.498756  
     112App    6.539198   209Ap     6.577707   113App    6.624696  
     210Ap     6.644638   114App    6.781043   211Ap     6.786689  
     212Ap     6.817626   115App    6.817841   213Ap     6.957843  
     214Ap     6.998891   116App    7.084824   215Ap     7.141061  
     216Ap     7.160863   117App    7.227508   118App    7.321050  
     217Ap     7.329392   119App    7.364064   120App    7.407343  
     121App    7.441520   122App    7.446983   218Ap     7.482840  
     123App    7.542875   124App    7.590827   219Ap     7.619596  
     220Ap     7.696702   125App    7.774124   221Ap     7.861792  
     126App    7.920794   222Ap     7.950253   223Ap     7.981043  
     224Ap     8.079504   225Ap     8.124141   226Ap     8.199480  
     227Ap     8.358731   228Ap     8.399606   229Ap     8.709112  
     230Ap     8.745651   231Ap     8.856073   232Ap     8.877702  
     233Ap     8.959746   234Ap     9.456977   235Ap     9.493134  
     236Ap     9.536504   237Ap     9.610869   238Ap     9.833603  
     239Ap     9.859683   240Ap    11.505383   241Ap    11.694201  
     242Ap    14.966062   243Ap    15.015274   244Ap    15.371708  
     127App   35.495979   245Ap    35.500571   246Ap    35.536481  
     247Ap    43.723420   248Ap    67.394058   249Ap    67.584397  
     250Ap    94.716379   251Ap    94.792177   252Ap    95.253648  
     253Ap   118.945352  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74375056270577

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6312981932657067
    Two-Electron Energy =                 227.8875476305599079
    Total Energy =                       -296.7437505627058272



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:   284.9333      Y:    95.4373      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -296.3332      Y:   -99.2555      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.3998      Y:    -3.8182      Z:     0.0000     Total:    12.0223

  Dipole Moment: [D]
     X:   -28.9755      Y:    -9.7049      Z:     0.0000     Total:    30.5575


*** tstop() called on g5 at Tue Mar 12 16:02:42 2019
Module time:
	user time   =      55.16 seconds =       0.92 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5464.15 seconds =      91.07 minutes
	system time =      90.25 seconds =       1.50 minutes
	total time  =       1932 seconds =      32.20 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:02:42 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437505627057703 [Eh]
	 Singles Energy            =      -0.0000000000003877 [Eh]
	 Same-Spin Energy          =      -0.2116240387655955 [Eh]
	 Opposite-Spin Energy      =      -0.3801365744496941 [Eh]
	 Correlation Energy        =      -0.5917606132156773 [Eh]
	 Total Energy              =    -297.3355111759214537 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705413462551985 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4561638893396329 [Eh]
	 SCS Correlation Energy    =      -0.5267052355952191 [Eh]
	 SCS Total Energy          =    -297.2704557983009863 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:02:46 2019
Module time:
	user time   =      11.65 seconds =       0.19 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5475.80 seconds =      91.26 minutes
	system time =      90.66 seconds =       1.51 minutes
	total time  =       1936 seconds =      32.27 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33551117592145)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:02:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.031209303484     2.020129885598     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13849  B =      0.00325  C =      0.00317 [cm^-1]
  Rotational constants: A =   4151.73341  B =     97.29862  C =     95.12973 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796222095E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127074018994   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959636685610   -2.13833e+00   1.04914e-02 
   @DF-RHF iter   2:  -243.36106857394623   -1.31472e-01   4.24449e-03 DIIS
   @DF-RHF iter   3:  -243.38496676692105   -2.38982e-02   1.01176e-03 DIIS
   @DF-RHF iter   4:  -243.38723485914139   -2.26809e-03   2.53964e-04 DIIS
   @DF-RHF iter   5:  -243.38738502135374   -1.50162e-04   9.34784e-05 DIIS
   @DF-RHF iter   6:  -243.38740999192785   -2.49706e-05   2.16412e-05 DIIS
   @DF-RHF iter   7:  -243.38741124224083   -1.25031e-06   6.11197e-06 DIIS
   @DF-RHF iter   8:  -243.38741133090784   -8.86670e-08   1.58543e-06 DIIS
   @DF-RHF iter   9:  -243.38741133755531   -6.64747e-09   4.42879e-07 DIIS
   @DF-RHF iter  10:  -243.38741133813807   -5.82759e-10   1.55622e-07 DIIS
   @DF-RHF iter  11:  -243.38741133820412   -6.60521e-11   4.37381e-08 DIIS
   @DF-RHF iter  12:  -243.38741133821074   -6.62226e-12   1.68983e-08 DIIS
   @DF-RHF iter  13:  -243.38741133821117   -4.26326e-13   6.00884e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.016452     5App    0.006778    18Ap     0.018793  
      19Ap     0.028338    20Ap     0.049519    21Ap     0.074826  
      22Ap     0.086589    23Ap     0.115012     6App    0.116607  
      24Ap     0.119979    25Ap     0.169864     7App    0.171767  
      26Ap     0.178494    27Ap     0.185326    28Ap     0.224107  
      29Ap     0.314226    30Ap     0.325164    31Ap     0.368720  
       8App    0.470427    32Ap     0.496748    33Ap     0.519266  
       9App    0.533818    34Ap     0.545064    35Ap     0.564860  
      36Ap     0.575038    37Ap     0.696935    38Ap     0.701391  
      10App    0.723508    39Ap     0.724482    40Ap     0.742672  
      41Ap     0.775698    42Ap     0.786532    11App    0.817742  
      12App    0.839295    43Ap     0.858874    44Ap     0.879989  
      45Ap     0.906106    13App    0.927059    46Ap     0.935616  
      47Ap     0.945539    48Ap     0.987826    14App    0.988112  
      49Ap     0.989552    15App    0.989892    50Ap     0.989937  
      16App    1.091067    51Ap     1.091413    52Ap     1.096645  
      53Ap     1.103250    54Ap     1.124362    55Ap     1.195021  
      17App    1.219654    18App    1.288362    56Ap     1.297005  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404582    58Ap     1.433833    59Ap     1.514984  
      22App    1.618360    23App    1.666594    60Ap     1.743776  
      61Ap     1.785593    24App    1.849555    62Ap     1.882352  
      25App    1.891278    63Ap     1.927342    26App    1.939906  
      64Ap     1.951720    65Ap     1.975906    66Ap     2.001196  
      67Ap     2.012930    27App    2.066012    68Ap     2.093277  
      69Ap     2.106281    70Ap     2.164432    71Ap     2.269635  
      72Ap     2.330793    73Ap     2.415572    28App    2.423634  
      74Ap     2.430820    75Ap     2.501019    76Ap     2.561634  
      29App    2.595255    77Ap     2.630367    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801545  
      33App    2.927552    34App    2.972886    79Ap     3.067620  
      35App    3.115647    80Ap     3.138252    81Ap     3.164649  
      82Ap     3.182250    83Ap     3.258146    84Ap     3.338355  
      85Ap     3.387014    86Ap     3.419419    87Ap     3.808612  
      88Ap     3.872795    36App    7.739952    89Ap     7.740220  
      90Ap     7.748141    91Ap     9.158114    92Ap    10.171484  
      37App   10.171526    93Ap    10.171849    38App   10.171872  
      94Ap    10.171910    39App   53.954375    95Ap    53.955661  
      96Ap    53.988500    97Ap   128.344535  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741133821117

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388123871730158
    Two-Electron Energy =                 266.1083691646344960
    Total Energy =                       -243.3874113382111659


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.031209303484     2.020129885598     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13849  B =      0.00325  C =      0.00317 [cm^-1]
  Rotational constants: A =   4151.73341  B =     97.29862  C =     95.12973 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5312195128E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52216148707922   -2.43522e+02   1.33576e-02 
   @DF-RHF iter   1:  -243.66289612315623   -1.40735e-01   4.22461e-04 
   @DF-RHF iter   2:  -243.66383233503848   -9.36212e-04   7.48595e-05 DIIS
   @DF-RHF iter   3:  -243.66389605338978   -6.37184e-05   2.75876e-05 DIIS
   @DF-RHF iter   4:  -243.66390552351297   -9.47012e-06   7.09502e-06 DIIS
   @DF-RHF iter   5:  -243.66390648568594   -9.62173e-07   1.83174e-06 DIIS
   @DF-RHF iter   6:  -243.66390653744313   -5.17572e-08   6.80399e-07 DIIS
   @DF-RHF iter   7:  -243.66390654615336   -8.71023e-09   1.36028e-07 DIIS
   @DF-RHF iter   8:  -243.66390654649712   -3.43761e-10   5.53059e-08 DIIS
   @DF-RHF iter   9:  -243.66390654655407   -5.69571e-11   1.33742e-08 DIIS
   @DF-RHF iter  10:  -243.66390654655942   -5.34328e-12   5.25850e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789430     3Ap   -15.787255  
       4Ap   -11.595721     5Ap   -11.440114     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.085129    18Ap    -0.058792    19Ap    -0.052280  
       5App   -0.033434    20Ap    -0.031922    21Ap    -0.023161  
       6App   -0.011867    22Ap    -0.011233    23Ap    -0.008111  
      24Ap     0.000109     7App    0.017613    25Ap     0.023370  
      26Ap     0.039099     8App    0.047514    27Ap     0.048595  
      28Ap     0.060019     9App    0.061159    10App    0.072861  
      29Ap     0.073511    30Ap     0.094364    31Ap     0.100211  
      11App    0.106748    32Ap     0.118120    12App    0.118538  
      33Ap     0.122074    13App    0.123127    34Ap     0.130825  
      35Ap     0.138215    14App    0.140854    36Ap     0.148127  
      37Ap     0.153064    15App    0.157548    38Ap     0.163869  
      39Ap     0.165355    40Ap     0.170518    41Ap     0.179024  
      16App    0.180806    17App    0.189148    42Ap     0.203150  
      43Ap     0.214211    44Ap     0.221020    45Ap     0.223960  
      18App    0.226320    46Ap     0.239183    47Ap     0.248083  
      19App    0.256376    48Ap     0.257254    49Ap     0.274181  
      20App    0.279410    50Ap     0.279632    51Ap     0.298743  
      21App    0.306107    52Ap     0.315667    53Ap     0.322961  
      22App    0.329458    54Ap     0.335292    23App    0.336795  
      55Ap     0.348450    56Ap     0.357566    57Ap     0.364506  
      58Ap     0.375944    24App    0.380057    59Ap     0.387279  
      60Ap     0.402393    25App    0.410186    61Ap     0.410819  
      62Ap     0.416917    63Ap     0.427897    64Ap     0.433279  
      26App    0.440159    65Ap     0.446994    66Ap     0.456939  
      27App    0.473552    67Ap     0.485299    68Ap     0.514905  
      28App    0.516403    69Ap     0.525635    29App    0.537686  
      30App    0.559682    70Ap     0.561253    71Ap     0.569049  
      31App    0.591652    72Ap     0.599908    32App    0.610832  
      73Ap     0.620092    74Ap     0.624462    33App    0.625821  
      34App    0.631152    75Ap     0.636054    76Ap     0.643673  
      77Ap     0.645323    35App    0.654428    78Ap     0.656019  
      79Ap     0.692049    80Ap     0.704377    81Ap     0.713717  
      36App    0.737710    82Ap     0.751309    83Ap     0.759873  
      37App    0.760782    84Ap     0.767974    38App    0.785990  
      85Ap     0.790013    86Ap     0.807703    87Ap     0.825169  
      88Ap     0.862383    89Ap     0.873912    90Ap     0.885740  
      91Ap     0.926691    39App    0.927076    92Ap     0.947822  
      40App    0.961480    93Ap     0.961635    94Ap     0.977599  
      41App    0.980976    95Ap     1.004724    96Ap     1.016150  
      97Ap     1.032692    42App    1.055170    43App    1.065229  
      98Ap     1.071169    44App    1.088860    99Ap     1.106043  
      45App    1.111619   100Ap     1.127759   101Ap     1.136977  
      46App    1.166309   102Ap     1.175294   103Ap     1.199817  
      47App    1.204632   104Ap     1.230425    48App    1.239641  
     105Ap     1.282806    49App    1.285886   106Ap     1.300430  
     107Ap     1.337799   108Ap     1.367372    50App    1.367530  
     109Ap     1.378576   110Ap     1.408233   111Ap     1.436149  
     112Ap     1.461691   113Ap     1.491065    51App    1.505028  
     114Ap     1.515398    52App    1.551739   115Ap     1.568880  
     116Ap     1.598652   117Ap     1.619627   118Ap     1.633054  
      53App    1.639480   119Ap     1.669178    54App    1.678686  
      55App    1.713716   120Ap     1.731299   121Ap     1.846180  
      56App    1.849808    57App    1.870445   122Ap     1.873456  
      58App    1.881732    59App    1.882713   123Ap     1.882794  
     124Ap     1.883007    60App    1.883045   125Ap     1.886498  
      61App    1.891760   126Ap     1.898938   127Ap     1.931083  
     128Ap     1.936213   129Ap     1.945791    62App    1.979096  
     130Ap     1.986791   131Ap     1.991002   132Ap     2.001096  
     133Ap     2.039591   134Ap     2.105544    63App    2.174581  
      64App    2.217096   135Ap     2.217274    65App    2.222405  
     136Ap     2.226080   137Ap     2.245165   138Ap     2.252429  
     139Ap     2.297134   140Ap     2.383520   141Ap     2.407175  
     142Ap     2.449395   143Ap     2.529605    66App    2.548208  
      67App    2.601745   144Ap     2.627513    68App    2.689122  
     145Ap     2.748225   146Ap     2.798751   147Ap     2.827283  
     148Ap     2.877789    69App    2.883738   149Ap     2.909298  
     150Ap     2.928300   151Ap     2.974094    70App    2.991873  
      71App    3.002349   152Ap     3.030040   153Ap     3.043464  
     154Ap     3.054939    72App    3.064363    73App    3.138149  
     155Ap     3.157583    74App    3.157956    75App    3.185997  
     156Ap     3.203747   157Ap     3.233997   158Ap     3.272580  
      76App    3.281157   159Ap     3.283676    77App    3.294689  
     160Ap     3.296629    78App    3.299020    79App    3.325588  
     161Ap     3.331480    80App    3.352062   162Ap     3.363717  
     163Ap     3.417664   164Ap     3.427651   165Ap     3.463180  
      81App    3.486666    82App    3.521648   166Ap     3.548808  
     167Ap     3.565886   168Ap     3.586951    83App    3.589867  
      84App    3.629162   169Ap     3.638101    85App    3.657306  
     170Ap     3.662757   171Ap     3.693667    86App    3.735206  
     172Ap     3.745284   173Ap     3.799055    87App    3.822514  
     174Ap     3.876172    88App    3.901533   175Ap     3.929704  
      89App    3.932328   176Ap     3.942465    90App    4.018506  
     177Ap     4.031901    91App    4.042492   178Ap     4.051714  
     179Ap     4.093559   180Ap     4.105416    92App    4.124389  
     181Ap     4.129368    93App    4.179444   182Ap     4.205556  
      94App    4.206261    95App    4.215437   183Ap     4.228017  
     184Ap     4.234829    96App    4.238967   185Ap     4.272118  
      97App    4.287840   186Ap     4.309113    98App    4.345076  
     187Ap     4.355747    99App    4.387098   188Ap     4.427983  
     189Ap     4.431336   100App    4.454028   190Ap     4.466483  
     191Ap     4.504667   192Ap     4.530805   193Ap     4.562491  
     194Ap     4.576965   195Ap     4.603816   196Ap     4.626989  
     101App    4.670868   197Ap     4.712370   198Ap     4.821033  
     199Ap     4.868584   200Ap     4.917308   201Ap     4.940490  
     202Ap     4.944809   102App    4.966430   103App    4.980877  
     203Ap     4.992062   104App    5.014496   204Ap     5.026925  
     105App    5.040839   106App    5.074275   205Ap     5.109494  
     107App    5.141992   108App    5.201931   206Ap     5.244690  
     109App    5.270774   207Ap     5.271162   208Ap     5.334394  
     209Ap     5.385165   110App    5.393271   111App    5.399392  
     210Ap     5.456125   211Ap     5.496502   112App    5.515826  
     212Ap     5.555118   213Ap     5.565987   113App    5.571049  
     114App    5.610292   214Ap     5.632741   215Ap     5.673340  
     115App    5.744251   216Ap     5.774267   116App    5.795130  
     217Ap     5.818741   117App    5.850912   118App    5.866616  
     218Ap     5.884802   219Ap     5.940779   220Ap     5.985863  
     119App    6.012857   221Ap     6.034654   120App    6.085232  
     222Ap     6.106003   223Ap     6.148056   224Ap     6.171330  
     225Ap     6.317178   226Ap     6.441534   227Ap     6.599201  
     228Ap     6.735626   229Ap     6.814043   230Ap     6.969056  
     231Ap     7.047405   232Ap     7.126314   233Ap     7.162936  
     234Ap     7.318550   121App   10.045253   235Ap    10.050939  
     236Ap    10.090679   122App   10.105317   123App   10.105474  
     237Ap    10.105557   238Ap    10.105638   124App   10.105638  
     239Ap    10.107237   240Ap    10.119130   125App   12.583317  
     241Ap    12.583596   126App   12.589872   242Ap    12.595935  
     243Ap    12.615205   244Ap    16.910427   245Ap    24.411833  
     246Ap    24.734795   247Ap    34.016153   248Ap    34.072204  
     249Ap    34.520264   127App   84.036679   250Ap    84.042094  
     251Ap    84.084406   252Ap    88.086182   253Ap   288.897314  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390654655942

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988509372741419
    Two-Electron Energy =                 266.3919125063873707
    Total Energy =                       -243.6639065465594172



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 16:03:05 2019
Module time:
	user time   =      58.95 seconds =       0.98 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    5534.78 seconds =      92.25 minutes
	system time =      91.37 seconds =       1.52 minutes
	total time  =       1955 seconds =      32.58 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:03:05 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639065465594172 [Eh]
	 Singles Energy            =      -0.0000000000001103 [Eh]
	 Same-Spin Energy          =      -0.2392732551320347 [Eh]
	 Opposite-Spin Energy      =      -0.8067058271508775 [Eh]
	 Correlation Energy        =      -1.0459790822830226 [Eh]
	 Total Energy              =    -244.7098856288424429 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797577517106782 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680469925810529 [Eh]
	 SCS Correlation Energy    =      -1.0478047442918415 [Eh]
	 SCS Total Energy          =    -244.7117112908512695 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:03:09 2019
Module time:
	user time   =      12.93 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5547.71 seconds =      92.46 minutes
	system time =      91.83 seconds =       1.53 minutes
	total time  =       1959 seconds =      32.65 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70988562884244)

   ==> 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 g5
*** at Tue Mar 12 16:03:09 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            6.031209303484     2.020129885598     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13849  B =      0.00325  C =      0.00317 [cm^-1]
  Rotational constants: A =   4151.73341  B =     97.29862  C =     95.12973 [MHz]
  Nuclear repulsion =  277.697344102728778

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796222095E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.40876925442859   -2.88409e+02   2.48404e-01 
   @DF-RHF iter   1:  -421.10979486815876   -1.32701e+02   2.52517e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -412.42858047389859    8.68121e+00   2.07450e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.74407569513664   -9.23155e+01   1.14268e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -435.06908527791052    6.96750e+01   9.12649e-02 DIIS
   @DF-RHF iter   5:  -394.72798153924566    4.03411e+01   1.46980e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -395.62895268002239   -9.00971e-01   1.45997e-01 DIIS
   @DF-RHF iter   7:  -514.88703713776385   -1.19258e+02   8.61173e-02 DIIS
   @DF-RHF iter   8:  -518.50338207146240   -3.61634e+00   7.22546e-02 DIIS
   @DF-RHF iter   9:  -519.68936576060810   -1.18598e+00   6.93479e-02 DIIS
   @DF-RHF iter  10:  -521.20865934920630   -1.51929e+00   6.08626e-02 DIIS
   @DF-RHF iter  11:  -535.95915840764110   -1.47505e+01   2.97151e-02 DIIS
   @DF-RHF iter  12:  -540.12465560167948   -4.16550e+00   6.85615e-03 DIIS
   @DF-RHF iter  13:  -540.19215677792386   -6.75012e-02   2.80238e-03 DIIS
   @DF-RHF iter  14:  -540.20196114813541   -9.80437e-03   8.37651e-04 DIIS
   @DF-RHF iter  15:  -540.20341252156379   -1.45137e-03   3.77362e-04 DIIS
   @DF-RHF iter  16:  -540.20368022047580   -2.67699e-04   1.62514e-04 DIIS
   @DF-RHF iter  17:  -540.20373723848525   -5.70180e-05   4.81598e-05 DIIS
   @DF-RHF iter  18:  -540.20374393661280   -6.69813e-06   7.70242e-06 DIIS
   @DF-RHF iter  19:  -540.20374416663572   -2.30023e-07   2.52048e-06 DIIS
   @DF-RHF iter  20:  -540.20374418863480   -2.19991e-08   5.83011e-07 DIIS
   @DF-RHF iter  21:  -540.20374419037319   -1.73839e-09   1.95511e-07 DIIS
   @DF-RHF iter  22:  -540.20374419050802   -1.34833e-10   5.25951e-08 DIIS
   @DF-RHF iter  23:  -540.20374419052041   -1.23919e-11   1.86991e-08 DIIS
   @DF-RHF iter  24:  -540.20374419052109   -6.82121e-13   5.77655e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.714003     2Ap   -15.703371     3Ap   -15.696912  
       4Ap   -11.513557     5Ap   -11.369981     6Ap    -7.527160  
       7Ap    -5.376029     8Ap    -5.375295     1App   -5.375238  
       9Ap    -2.069558    10Ap    -2.069320     2App   -2.069261  
       3App   -2.068505    11Ap    -2.068504    12Ap    -1.438330  
      13Ap    -1.303210    14Ap    -1.287564    15Ap    -1.053643  
      16Ap    -0.952638    17Ap    -0.892307    18Ap    -0.852569  
      19Ap    -0.781468    20Ap    -0.770236     4App   -0.743678  
      21Ap    -0.716885    22Ap    -0.673832     5App   -0.665718  
      23Ap    -0.649040     6App   -0.538803     7App   -0.506256  
      24Ap    -0.196956    25Ap    -0.194287     8App   -0.193987  

    Virtual:                                                              

      26Ap     0.070430     9App    0.092757    27Ap     0.103777  
      28Ap     0.125315    29Ap     0.146127    30Ap     0.162204  
      10App    0.188249    31Ap     0.193662    32Ap     0.212220  
      33Ap     0.269395    34Ap     0.307166    35Ap     0.402589  
      36Ap     0.409777    37Ap     0.453306    11App    0.549765  
      38Ap     0.575675    39Ap     0.582142    40Ap     0.601588  
      12App    0.618486    41Ap     0.630850    42Ap     0.648274  
      43Ap     0.672615    44Ap     0.731442    45Ap     0.733547  
      13App    0.734309    46Ap     0.772791    47Ap     0.782758  
      48Ap     0.797054    14App    0.798678    49Ap     0.799147  
      15App    0.799611    50Ap     0.801261    16App    0.801263  
      51Ap     0.813805    52Ap     0.821760    53Ap     0.855480  
      17App    0.901147    54Ap     0.902848    18App    0.929507  
      55Ap     0.950893    56Ap     0.979967    19App    1.014030  
      57Ap     1.025946    58Ap     1.030311    59Ap     1.186896  
      60Ap     1.203736    61Ap     1.282542    20App    1.301343  
      21App    1.371521    62Ap     1.384703    22App    1.392646  
      23App    1.466046    24App    1.486173    63Ap     1.493219  
      64Ap     1.518501    65Ap     1.596515    25App    1.693746  
      26App    1.750835    66Ap     1.827957    67Ap     1.877068  
      27App    1.931121    68Ap     1.963224    28App    1.973793  
      69Ap     2.010023    29App    2.029241    70Ap     2.036889  
      71Ap     2.060098    72Ap     2.091702    73Ap     2.095766  
      30App    2.147647    74Ap     2.181500    75Ap     2.193024  
      76Ap     2.249063    77Ap     2.356773    78Ap     2.415005  
      31App    2.504287    79Ap     2.509151    80Ap     2.512498  
      81Ap     2.584412    82Ap     2.647332    32App    2.683899  
      83Ap     2.716218    33App    2.740092    34App    2.771950  
      35App    2.863237    84Ap     2.880778    36App    3.012123  
      37App    3.060855    85Ap     3.148857    38App    3.195113  
      86Ap     3.219961    87Ap     3.250700    88Ap     3.273898  
      89Ap     3.344166    90Ap     3.429259    91Ap     3.474830  
      92Ap     3.504985    93Ap     3.898683    94Ap     3.959146  
      39App   19.336125    95Ap    19.336831    96Ap    19.355462  
      97Ap    56.550492  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20374419052109

   => Energetics <=

    Nuclear Repulsion Energy =            277.6973441027287777
    One-Electron Energy =               -1398.9859765265548504
    Two-Electron Energy =                 581.0848882333050369
    Total Energy =                       -540.2037441905210926


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.031209303484     2.020129885598     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13849  B =      0.00325  C =      0.00317 [cm^-1]
  Rotational constants: A =   4151.73341  B =     97.29862  C =     95.12973 [MHz]
  Nuclear repulsion =  277.697344102728778

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5312195128E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34293620917936   -5.40343e+02   1.34182e-02 
   @DF-RHF iter   1:  -540.49716473351657   -1.54229e-01   4.57307e-04 
   @DF-RHF iter   2:  -540.49913208387511   -1.96735e-03   9.29614e-05 DIIS
   @DF-RHF iter   3:  -540.49930612037042   -1.74036e-04   3.64290e-05 DIIS
   @DF-RHF iter   4:  -540.49932740531995   -2.12849e-05   1.01319e-05 DIIS
   @DF-RHF iter   5:  -540.49933025974246   -2.85442e-06   2.43634e-06 DIIS
   @DF-RHF iter   6:  -540.49933037533629   -1.15594e-07   8.41558e-07 DIIS
   @DF-RHF iter   7:  -540.49933039463076   -1.92945e-08   1.74723e-07 DIIS
   @DF-RHF iter   8:  -540.49933039589177   -1.26101e-09   8.19231e-08 DIIS
   @DF-RHF iter   9:  -540.49933039611028   -2.18506e-10   1.88419e-08 DIIS
   @DF-RHF iter  10:  -540.49933039612813   -1.78488e-11   8.48446e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.707565     2Ap   -15.699004     3Ap   -15.690455  
       4Ap   -11.506371     5Ap   -11.360705     6Ap    -7.558244  
       7Ap    -5.406815     8Ap    -5.406239     1App   -5.406187  
       9Ap    -2.100759    10Ap    -2.100561     2App   -2.100503  
       3App   -2.099859    11Ap    -2.099858    12Ap    -1.446266  
      13Ap    -1.312156    14Ap    -1.297023    15Ap    -1.058801  
      16Ap    -0.954825    17Ap    -0.887797    18Ap    -0.848217  
      19Ap    -0.776486    20Ap    -0.765625     4App   -0.740251  
      21Ap    -0.711194    22Ap    -0.700558     5App   -0.662360  
      23Ap    -0.646350     6App   -0.535312     7App   -0.502900  
      24Ap    -0.220208    25Ap    -0.218125     8App   -0.217889  

    Virtual:                                                              

      26Ap    -0.002260    27Ap     0.025378    28Ap     0.042321  
      29Ap     0.067517    30Ap     0.070224     9App    0.070530  
      10App    0.085720    31Ap     0.086440    11App    0.106170  
      32Ap     0.112799    33Ap     0.123296    34Ap     0.128697  
      35Ap     0.134815    12App    0.134921    36Ap     0.141856  
      13App    0.144607    37Ap     0.172995    14App    0.177415  
      38Ap     0.184509    39Ap     0.188605    15App    0.191971  
      40Ap     0.197146    41Ap     0.214631    16App    0.221273  
      42Ap     0.235426    43Ap     0.242165    44Ap     0.247727  
      45Ap     0.253621    17App    0.254285    18App    0.260870  
      46Ap     0.261555    47Ap     0.269245    19App    0.273670  
      20App    0.282443    48Ap     0.283645    49Ap     0.295115  
      50Ap     0.302601    51Ap     0.309411    21App    0.309444  
      52Ap     0.316732    53Ap     0.329768    22App    0.332305  
      54Ap     0.332459    55Ap     0.352790    56Ap     0.359612  
      23App    0.369560    57Ap     0.381008    24App    0.393557  
      58Ap     0.395356    59Ap     0.400026    25App    0.405895  
      60Ap     0.410795    26App    0.418287    61Ap     0.432130  
      62Ap     0.437078    63Ap     0.446700    64Ap     0.452497  
      65Ap     0.456068    27App    0.459458    28App    0.463295  
      66Ap     0.476240    67Ap     0.487158    29App    0.499664  
      68Ap     0.501594    69Ap     0.505537    70Ap     0.511575  
      71Ap     0.517988    30App    0.520781    72Ap     0.534632  
      73Ap     0.543770    31App    0.565498    74Ap     0.573176  
      75Ap     0.598020    32App    0.604313    76Ap     0.605238  
      77Ap     0.611854    33App    0.618697    34App    0.627425  
      78Ap     0.629968    79Ap     0.642845    35App    0.644768  
      80Ap     0.650951    36App    0.653959    81Ap     0.656774  
      82Ap     0.676728    37App    0.696370    83Ap     0.704354  
      84Ap     0.726047    38App    0.734543    85Ap     0.769500  
      86Ap     0.790469    87Ap     0.797720    39App    0.816246  
      88Ap     0.834970    89Ap     0.841966    90Ap     0.847968  
      40App    0.848934    91Ap     0.866068    41App    0.872725  
      92Ap     0.879352    93Ap     0.900598    94Ap     0.921101  
      95Ap     0.949136    96Ap     0.971568    97Ap     0.985232  
      42App    1.009922    98Ap     1.017603    99Ap     1.034030  
      43App    1.044774   100Ap     1.054217   101Ap     1.064298  
      44App    1.072044   102Ap     1.091584   103Ap     1.108851  
     104Ap     1.124915    45App    1.139643    46App    1.149559  
     105Ap     1.158286    47App    1.173922    48App    1.200120  
     106Ap     1.211233   107Ap     1.225372   108Ap     1.254688  
      49App    1.257565   109Ap     1.280702    50App    1.288529  
      51App    1.294018   110Ap     1.295269    52App    1.295335  
     111Ap     1.295420    53App    1.295705   112Ap     1.301419  
     113Ap     1.305628    54App    1.324683   114Ap     1.346484  
      55App    1.370023   115Ap     1.373180   116Ap     1.386616  
     117Ap     1.423535    56App    1.453764   118Ap     1.456764  
     119Ap     1.460755   120Ap     1.498718   121Ap     1.521889  
     122Ap     1.555857   123Ap     1.588065    57App    1.591565  
     124Ap     1.604830    58App    1.605963   125Ap     1.613713  
      59App    1.640241   126Ap     1.652809   127Ap     1.669192  
     128Ap     1.696045   129Ap     1.705149   130Ap     1.714376  
      60App    1.720055   131Ap     1.757364    61App    1.768137  
      62App    1.797264   132Ap     1.811630   133Ap     1.933741  
      63App    1.935436   134Ap     1.938704    64App    1.939650  
      65App    1.945246   135Ap     1.954658   136Ap     1.977163  
      66App    1.977408   137Ap     2.014864   138Ap     2.029330  
      67App    2.068208   139Ap     2.069636   140Ap     2.079722  
     141Ap     2.093114   142Ap     2.127995   143Ap     2.194667  
      68App    2.258512   144Ap     2.334427   145Ap     2.385528  
     146Ap     2.471893   147Ap     2.494877   148Ap     2.537563  
     149Ap     2.618829    69App    2.637405    70App    2.689991  
     150Ap     2.714841    71App    2.776183   151Ap     2.836371  
     152Ap     2.884159   153Ap     2.911660    72App    2.963638  
     154Ap     2.969798   155Ap     3.001217   156Ap     3.010043  
     157Ap     3.062948    73App    3.071114    74App    3.088186  
     158Ap     3.115425   159Ap     3.130198   160Ap     3.144280  
      75App    3.153533    76App    3.218729    77App    3.238926  
     161Ap     3.244608    78App    3.275088   162Ap     3.288742  
     163Ap     3.322726   164Ap     3.359467    79App    3.370189  
     165Ap     3.371643    80App    3.381069    81App    3.386516  
     166Ap     3.389054    82App    3.412970   167Ap     3.415268  
      83App    3.442059   168Ap     3.447691   169Ap     3.503683  
     170Ap     3.514680   171Ap     3.552396    84App    3.564906  
      85App    3.607660   172Ap     3.637818   173Ap     3.653251  
      86App    3.655679    87App    3.655988   174Ap     3.656361  
      88App    3.656572   175Ap     3.656572   176Ap     3.658694  
     177Ap     3.671283   178Ap     3.675504    89App    3.680927  
      90App    3.711799   179Ap     3.728660    91App    3.739406  
     180Ap     3.749722   181Ap     3.780278    92App    3.825283  
     182Ap     3.835084   183Ap     3.881989    93App    3.909301  
     184Ap     3.958232    94App    3.986670   185Ap     4.012878  
     186Ap     4.028297    95App    4.030091    96App    4.102822  
     187Ap     4.121156    97App    4.131347   188Ap     4.138001  
     189Ap     4.185548    98App    4.214948   190Ap     4.215635  
      99App    4.262673   100App    4.290507   191Ap     4.292701  
     101App    4.309624   192Ap     4.312246   193Ap     4.320092  
     102App    4.327689   194Ap     4.361598   103App    4.376300  
     195Ap     4.404401   104App    4.431593   196Ap     4.440792  
     105App    4.471700   197Ap     4.514592   198Ap     4.516291  
     106App    4.534734   199Ap     4.554781   200Ap     4.589410  
     201Ap     4.620027   202Ap     4.649436   203Ap     4.666438  
     204Ap     4.690648   205Ap     4.712973   107App    4.751849  
     206Ap     4.803477   207Ap     4.847081   208Ap     4.904373  
     209Ap     4.959585   210Ap     4.999321   211Ap     5.023162  
     212Ap     5.042450   108App    5.059937   109App    5.064649  
     213Ap     5.082244   110App    5.099539   214Ap     5.113753  
     111App    5.128398   112App    5.168819   215Ap     5.201154  
     113App    5.227876   114App    5.285871   216Ap     5.331611  
     217Ap     5.352869   115App    5.354121   218Ap     5.425375  
     219Ap     5.467946   116App    5.482657   117App    5.484460  
     220Ap     5.542373   221Ap     5.582745   118App    5.604267  
     222Ap     5.641991   119App    5.650220   223Ap     5.652138  
     120App    5.696489   224Ap     5.715065   225Ap     5.761012  
     121App    5.833258   226Ap     5.859414   122App    5.883836  
     227Ap     5.907305   123App    5.931615   124App    5.954142  
     228Ap     5.966806   229Ap     6.033977   230Ap     6.077262  
     125App    6.106109   231Ap     6.124239   126App    6.173602  
     232Ap     6.191641   233Ap     6.235968   234Ap     6.259750  
     235Ap     6.407737   236Ap     6.532048   237Ap     6.689949  
     238Ap     6.822631   239Ap     6.906248   240Ap     7.062678  
     241Ap     7.137906   242Ap     7.215025   243Ap     7.252471  
     244Ap     7.408640   245Ap    24.500878   246Ap    24.814542  
     247Ap    34.102570   248Ap    34.165151   249Ap    34.609841  
     127App   35.402992   250Ap    35.407561   251Ap    35.443312  
     252Ap    43.630292   253Ap   118.852191  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49933039612813

   => Energetics <=

    Nuclear Repulsion Energy =            277.6973441027287777
    One-Electron Energy =               -1398.9024096690952774
    Two-Electron Energy =                 580.7057351702384267
    Total Energy =                       -540.4993303961281299



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:   284.9333      Y:    95.4373      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -295.4395      Y:   -98.4186      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.5061      Y:    -2.9813      Z:     0.0000     Total:    10.9210

  Dipole Moment: [D]
     X:   -26.7040      Y:    -7.5777      Z:     0.0000     Total:    27.7583


*** tstop() called on g5 at Tue Mar 12 16:03:29 2019
Module time:
	user time   =      62.98 seconds =       1.05 minutes
	system time =       0.83 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    5610.72 seconds =      93.51 minutes
	system time =      92.66 seconds =       1.54 minutes
	total time  =       1979 seconds =      32.98 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:03:29 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4993303961281299 [Eh]
	 Singles Energy            =      -0.0000000000002892 [Eh]
	 Same-Spin Energy          =      -0.4514267758909035 [Eh]
	 Opposite-Spin Energy      =      -1.1874972571661646 [Eh]
	 Correlation Energy        =      -1.6389240330573571 [Eh]
	 Total Energy              =    -542.1382544291855083 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1504755919636345 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4249967085993975 [Eh]
	 SCS Correlation Energy    =      -1.5754723005633211 [Eh]
	 SCS Total Energy          =    -542.0748026966914495 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:03:34 2019
Module time:
	user time   =      16.18 seconds =       0.27 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5626.91 seconds =      93.78 minutes
	system time =      93.25 seconds =       1.55 minutes
	total time  =       1984 seconds =      33.07 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13825442918551)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045396804764        0.000000000000        0.000000000000
        2     -542.138254429186      -58.269041472011      -58.269041472011

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.4   -58.269041
Molecule: Setting geometry variable R to 4.500000


   ===> 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 g5
*** at Tue Mar 12 16:03:34 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.131038083109     2.025979223907     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13829  B =      0.00315  C =      0.00308 [cm^-1]
  Rotational constants: A =   4145.77145  B =     94.44551  C =     92.39767 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796795784E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97002315805629   -3.09700e+01   2.39718e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -157.46970571487770   -1.26500e+02   2.61478e-01 
   @DF-RHF iter   2:  -290.16706071619126   -1.32697e+02   1.55538e-01 DIIS
   @DF-RHF iter   3:  -295.13681351795577   -4.96975e+00   3.29771e-02 DIIS
   @DF-RHF iter   4:  -296.67683758779964   -1.54002e+00   8.09029e-03 DIIS
   @DF-RHF iter   5:  -296.72251754870945   -4.56800e-02   1.59746e-03 DIIS
   @DF-RHF iter   6:  -296.72531535141229   -2.79780e-03   1.23119e-04 DIIS
   @DF-RHF iter   7:  -296.72535014490171   -3.47935e-05   2.08812e-05 DIIS
   @DF-RHF iter   8:  -296.72535154329825   -1.39840e-06   3.90217e-06 DIIS
   @DF-RHF iter   9:  -296.72535159266243   -4.93642e-08   3.10700e-07 DIIS
   @DF-RHF iter  10:  -296.72535159289765   -2.35218e-10   5.59385e-08 DIIS
   @DF-RHF iter  11:  -296.72535159290413   -6.48015e-12   7.08097e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.433991     2Ap    -5.282440     3Ap    -5.282331  
       1App   -5.282325     4Ap    -1.975953     5Ap    -1.975918  
       2App   -1.975912     3App   -1.975798     6Ap    -1.975798  
       7Ap    -0.581296     4App   -0.102899     8Ap    -0.102892  
       9Ap    -0.102674  

    Virtual:                                                              

      10Ap     0.157468    11Ap     0.207597    12Ap     0.240831  
      13Ap     0.292651     5App    0.303080    14Ap     0.308256  
      15Ap     0.365581    16Ap     0.396455    17Ap     0.412422  
       6App    0.465370    18Ap     0.468823    19Ap     0.548025  
      20Ap     0.566774     7App    0.591384    21Ap     0.607535  
      22Ap     0.663795    23Ap     0.670875     8App    0.686246  
      24Ap     0.717329     9App    0.767827    25Ap     0.768185  
      26Ap     0.823815    10App    0.824507    27Ap     0.837453  
      28Ap     0.840361    29Ap     0.852935    11App    0.892394  
      30Ap     0.892395    12App    0.892434    31Ap     0.892465  
      32Ap     0.892868    13App    0.926439    33Ap     0.974440  
      34Ap     1.002237    35Ap     1.058048    36Ap     1.151783  
      37Ap     1.177613    38Ap     1.300917    39Ap     1.349618  
      14App    1.591610    40Ap     1.654491    41Ap     1.727266  
      42Ap     1.760420    43Ap     1.809765    44Ap     1.820227  
      45Ap     1.845331    46Ap     1.926967    15App    2.012469  
      47Ap     2.013414    16App    2.102593    48Ap     2.130239  
      17App    2.134535    49Ap     2.162573    18App    2.218175  
      50Ap     2.244019    19App    2.252367    51Ap     2.281603  
      20App    2.293665    52Ap     2.340709    21App    2.349163  
      53Ap     2.394784    54Ap     2.423104    55Ap     2.430973  
      22App    2.461811    56Ap     2.499394    23App    2.523440  
      57Ap     2.650461    58Ap     2.700564    59Ap     2.723216  
      24App    2.755430    60Ap     2.776467    61Ap     2.909439  
      25App    2.912957    26App    2.924755    62Ap     2.999353  
      63Ap     3.028054    64Ap     3.111083    27App    3.187899  
      65Ap     3.194178    66Ap     3.222660    67Ap     3.283447  
      68Ap     3.317787    69Ap     3.420181    70Ap     3.497285  
      28App    3.517062    71Ap     3.567789    72Ap     3.648099  
      73Ap     3.949444    29App    3.980452    30App    4.004608  
      31App    4.065192    32App    4.109033    33App    4.138028  
      34App    4.176920    35App    4.287065    74Ap     4.313106  
      75Ap     4.342729    36App    4.414132    76Ap     4.420887  
      37App    4.441803    77Ap     4.500632    78Ap     4.666585  
      79Ap     4.822583    80Ap     4.932618    81Ap     5.048249  
      82Ap     5.094304    38App    5.239489    83Ap     5.269897  
      84Ap     5.469606    85Ap     5.891803    86Ap     6.239936  
      87Ap     6.268155    88Ap     6.361255    89Ap     6.397798  
      39App   19.428908    90Ap    19.429475    91Ap    19.444442  
      92Ap    19.501344    93Ap    19.736056    94Ap    26.737293  
      95Ap    26.876166    96Ap    26.975223    97Ap    56.642621  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72535159290413

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3502509065227741
    Two-Electron Energy =                 228.6248993136186414
    Total Energy =                       -296.7253515929041328


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.131038083109     2.025979223907     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13829  B =      0.00315  C =      0.00308 [cm^-1]
  Rotational constants: A =   4145.77145  B =     94.44551  C =     92.39767 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5331012334E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72987146539128   -2.96730e+02   1.25926e-03 
   @DF-RHF iter   1:  -296.74252825919086   -1.26568e-02   1.67882e-04 
   @DF-RHF iter   2:  -296.74362469161377   -1.09643e-03   5.06166e-05 DIIS
   @DF-RHF iter   3:  -296.74376564553097   -1.40954e-04   9.21789e-06 DIIS
   @DF-RHF iter   4:  -296.74376821206403   -2.56653e-06   2.85277e-06 DIIS
   @DF-RHF iter   5:  -296.74376841981621   -2.07752e-07   3.81514e-07 DIIS
   @DF-RHF iter   6:  -296.74376842984128   -1.00251e-08   1.12862e-07 DIIS
   @DF-RHF iter   7:  -296.74376843055535   -7.14067e-10   4.04462e-08 DIIS
   @DF-RHF iter   8:  -296.74376843058684   -3.14913e-11   9.52933e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465155     2Ap    -5.313338     3Ap    -5.313337  
       1App   -5.313337     4Ap    -2.007237     5Ap    -2.007236  
       2App   -2.007236     6Ap    -2.007234     3App   -2.007234  
       7Ap    -0.608092     4App   -0.126450     8Ap    -0.126447  
       9Ap    -0.126426  

    Virtual:                                                              

      10Ap     0.107507    11Ap     0.137731    12Ap     0.163814  
       5App    0.182406    13Ap     0.182756    14Ap     0.193433  
      15Ap     0.194826     6App    0.195558    16Ap     0.212051  
      17Ap     0.220978    18Ap     0.242361     7App    0.250767  
      19Ap     0.264507     8App    0.272914    20Ap     0.275107  
      21Ap     0.291122    22Ap     0.299325    23Ap     0.304132  
       9App    0.318077    10App    0.321259    24Ap     0.334176  
      11App    0.343300    25Ap     0.344728    12App    0.347575  
      26Ap     0.349817    27Ap     0.352360    28Ap     0.364487  
      29Ap     0.368583    30Ap     0.381493    13App    0.394621  
      31Ap     0.404362    14App    0.406281    32Ap     0.409567  
      15App    0.415631    33Ap     0.427300    34Ap     0.444402  
      35Ap     0.446675    16App    0.447174    36Ap     0.462984  
      17App    0.473580    37Ap     0.476207    38Ap     0.479993  
      39Ap     0.487578    18App    0.510935    40Ap     0.518331  
      19App    0.527937    41Ap     0.530051    42Ap     0.544272  
      43Ap     0.545092    20App    0.547729    21App    0.552868  
      44Ap     0.562802    22App    0.568318    45Ap     0.575926  
      46Ap     0.590210    47Ap     0.598778    48Ap     0.626130  
      49Ap     0.632187    23App    0.640197    50Ap     0.640347  
      51Ap     0.649608    24App    0.658954    52Ap     0.663982  
      53Ap     0.679674    54Ap     0.698310    25App    0.706341  
      55Ap     0.711393    26App    0.714717    27App    0.718861  
      56Ap     0.719291    57Ap     0.731029    28App    0.731239  
      29App    0.736546    58Ap     0.736851    59Ap     0.745351  
      30App    0.759710    60Ap     0.767430    31App    0.783000  
      61Ap     0.785335    62Ap     0.795271    63Ap     0.810755  
      64Ap     0.818821    65Ap     0.838602    66Ap     0.853741  
      32App    0.859597    67Ap     0.867450    68Ap     0.873357  
      33App    0.896484    34App    0.919107    69Ap     0.928177  
      70Ap     0.948290    71Ap     0.957528    35App    0.983801  
      72Ap     0.995480    73Ap     1.002423    74Ap     1.025060  
      75Ap     1.045159    76Ap     1.086203    77Ap     1.103191  
      78Ap     1.114091    36App    1.120269    79Ap     1.185334  
      80Ap     1.233221    81Ap     1.298443    37App    1.313965  
      82Ap     1.341289    38App    1.373503    83Ap     1.376776  
      84Ap     1.386627    39App    1.386785    85Ap     1.386794  
      40App    1.386814    41App    1.387575    86Ap     1.390482  
      87Ap     1.399734    42App    1.403803    88Ap     1.409010  
      89Ap     1.424041    43App    1.449613    90Ap     1.454523  
      91Ap     1.466368    44App    1.479482    92Ap     1.481450  
      45App    1.484276    93Ap     1.502954    46App    1.518280  
      94Ap     1.524394    95Ap     1.565777    96Ap     1.568978  
      47App    1.578626    97Ap     1.586484    48App    1.604811  
      98Ap     1.619864    99Ap     1.633868    49App    1.642511  
     100Ap     1.642771    50App    1.667851   101Ap     1.677814  
     102Ap     1.682905    51App    1.696086   103Ap     1.696243  
      52App    1.698999   104Ap     1.704036   105Ap     1.716048  
     106Ap     1.729909    53App    1.742206   107Ap     1.766347  
     108Ap     1.777525    54App    1.788295   109Ap     1.803544  
     110Ap     1.817623   111Ap     1.845164   112Ap     1.873418  
      55App    1.880265   113Ap     1.880818   114Ap     1.900945  
      56App    1.926483   115Ap     1.934375    57App    2.013042  
     116Ap     2.014020    58App    2.028973   117Ap     2.029160  
      59App    2.036786   118Ap     2.044185   119Ap     2.064301  
     120Ap     2.071962   121Ap     2.131320    60App    2.147022  
     122Ap     2.153709   123Ap     2.208903    61App    2.215762  
     124Ap     2.243202    62App    2.249944   125Ap     2.361357  
     126Ap     2.392420    63App    2.449672   127Ap     2.455631  
      64App    2.465596   128Ap     2.487450   129Ap     2.542475  
     130Ap     2.573662   131Ap     2.586123    65App    2.670959  
     132Ap     2.681950    66App    2.752031   133Ap     2.779340  
     134Ap     2.858361   135Ap     2.937864   136Ap     2.964117  
     137Ap     3.122062   138Ap     3.172117   139Ap     3.181230  
     140Ap     3.299876   141Ap     3.328133   142Ap     3.534315  
     143Ap     3.581117    67App    3.703751   144Ap     3.729811  
      68App    3.748784   145Ap     3.748785    69App    3.748794  
     146Ap     3.749019    70App    3.749104   147Ap     3.750976  
     148Ap     3.761409    71App    3.780137    72App    3.824142  
      73App    3.898810   149Ap     3.913132    74App    3.918695  
      75App    3.934660    76App    3.959632   150Ap     3.978390  
      77App    4.002309   151Ap     4.012079    78App    4.094353  
     152Ap     4.099788    79App    4.101541   153Ap     4.121109  
     154Ap     4.137591   155Ap     4.201337   156Ap     4.222979  
      80App    4.251849   157Ap     4.272074   158Ap     4.298957  
      81App    4.313902   159Ap     4.318475   160Ap     4.387442  
      82App    4.394992    83App    4.435665   161Ap     4.444641  
      84App    4.463535   162Ap     4.478905   163Ap     4.519427  
      85App    4.552263   164Ap     4.561567   165Ap     4.619741  
     166Ap     4.651063    86App    4.661321    87App    4.665746  
     167Ap     4.669745    88App    4.693760   168Ap     4.717030  
      89App    4.724308   169Ap     4.738951    90App    4.760707  
      91App    4.768778   170Ap     4.777829   171Ap     4.795876  
     172Ap     4.813553   173Ap     4.851482    92App    4.856575  
      93App    4.864828   174Ap     4.865011    94App    4.900423  
      95App    4.907297   175Ap     4.913526    96App    4.927119  
     176Ap     4.927226   177Ap     4.936404    97App    4.945623  
     178Ap     4.949691    98App    4.951999   179Ap     4.965115  
      99App    4.986284   180Ap     4.999481   181Ap     5.032923  
     182Ap     5.049370   183Ap     5.084532   100App    5.088491  
     184Ap     5.105147   101App    5.117483   185Ap     5.157969  
     186Ap     5.188144   102App    5.192833   187Ap     5.250313  
     188Ap     5.255401   103App    5.301627   189Ap     5.309015  
     190Ap     5.344639   191Ap     5.385989   192Ap     5.455623  
     193Ap     5.480309   104App    5.510855   194Ap     5.512370  
     195Ap     5.557736   196Ap     5.580491   197Ap     5.628897  
     198Ap     5.697766   199Ap     5.804422   200Ap     5.855551  
     201Ap     5.879554   202Ap     5.939422   203Ap     5.951126  
     105App    5.997090   204Ap     6.087831   106App    6.110882  
     205Ap     6.222718   206Ap     6.234516   107App    6.253895  
     108App    6.338294   207Ap     6.374611   109App    6.394581  
     110App    6.476057   208Ap     6.494847   111App    6.497676  
     112App    6.537739   209Ap     6.576137   113App    6.623165  
     210Ap     6.643449   114App    6.779551   211Ap     6.785157  
     212Ap     6.816477   115App    6.816507   213Ap     6.956540  
     214Ap     6.997548   116App    7.083698   215Ap     7.139837  
     216Ap     7.159427   117App    7.226117   118App    7.319651  
     217Ap     7.328025   119App    7.362747   120App    7.406025  
     121App    7.440024   122App    7.445466   218Ap     7.481527  
     123App    7.541449   124App    7.589356   219Ap     7.618202  
     220Ap     7.695328   125App    7.772835   221Ap     7.860339  
     126App    7.919965   222Ap     7.948664   223Ap     7.979918  
     224Ap     8.078007   225Ap     8.122825   226Ap     8.197518  
     227Ap     8.357273   228Ap     8.397999   229Ap     8.707432  
     230Ap     8.744403   231Ap     8.854027   232Ap     8.876321  
     233Ap     8.957708   234Ap     9.455785   235Ap     9.491146  
     236Ap     9.534989   237Ap     9.609328   238Ap     9.831782  
     239Ap     9.858158   240Ap    11.504452   241Ap    11.692860  
     242Ap    14.964653   243Ap    15.013355   244Ap    15.369967  
     127App   35.495660   245Ap    35.500028   246Ap    35.534552  
     247Ap    43.721375   248Ap    67.392674   249Ap    67.583302  
     250Ap    94.714551   251Ap    94.790118   252Ap    95.251475  
     253Ap   118.944786  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74376843058684

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6300181028673251
    Two-Electron Energy =                 227.8862496722804849
    Total Energy =                       -296.7437684305868402



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:   289.6496      Y:    95.7136      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -301.2381      Y:   -99.5429      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.5885      Y:    -3.8293      Z:     0.0000     Total:    12.2048

  Dipole Moment: [D]
     X:   -29.4551      Y:    -9.7330      Z:     0.0000     Total:    31.0215


*** tstop() called on g5 at Tue Mar 12 16:03:53 2019
Module time:
	user time   =      55.67 seconds =       0.93 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    5683.21 seconds =      94.72 minutes
	system time =      93.86 seconds =       1.56 minutes
	total time  =       2003 seconds =      33.38 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:03:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437684305868402 [Eh]
	 Singles Energy            =      -0.0000000000004001 [Eh]
	 Same-Spin Energy          =      -0.2116088091427092 [Eh]
	 Opposite-Spin Energy      =      -0.3800955292971935 [Eh]
	 Correlation Energy        =      -0.5917043384403027 [Eh]
	 Total Energy              =    -297.3354727690271488 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705362697142364 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4561146351566322 [Eh]
	 SCS Correlation Energy    =      -0.5266509048712685 [Eh]
	 SCS Total Energy          =    -297.2704193354580866 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:03:56 2019
Module time:
	user time   =      11.74 seconds =       0.20 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    5694.95 seconds =      94.92 minutes
	system time =      94.24 seconds =       1.57 minutes
	total time  =       2006 seconds =      33.43 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33547276902715)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:03:56 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.131038083109     2.025979223907     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13829  B =      0.00315  C =      0.00308 [cm^-1]
  Rotational constants: A =   4145.77145  B =     94.44551  C =     92.39767 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796795784E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127074691696   -2.41091e+02   8.04434e-02 
   @DF-RHF iter   1:  -243.22959594578853   -2.13833e+00   1.06027e-02 
   @DF-RHF iter   2:  -243.36106815775543   -1.31472e-01   4.27379e-03 DIIS
   @DF-RHF iter   3:  -243.38496631380144   -2.38982e-02   1.02587e-03 DIIS
   @DF-RHF iter   4:  -243.38723440246758   -2.26809e-03   2.55717e-04 DIIS
   @DF-RHF iter   5:  -243.38738456434419   -1.50162e-04   9.28283e-05 DIIS
   @DF-RHF iter   6:  -243.38740953489403   -2.49705e-05   2.11193e-05 DIIS
   @DF-RHF iter   7:  -243.38741078520150   -1.25031e-06   5.96249e-06 DIIS
   @DF-RHF iter   8:  -243.38741087386853   -8.86670e-08   1.57441e-06 DIIS
   @DF-RHF iter   9:  -243.38741088051546   -6.64693e-09   4.50712e-07 DIIS
   @DF-RHF iter  10:  -243.38741088109833   -5.82872e-10   1.55622e-07 DIIS
   @DF-RHF iter  11:  -243.38741088116399   -6.56541e-11   4.44905e-08 DIIS
   @DF-RHF iter  12:  -243.38741088117087   -6.87805e-12   1.71308e-08 DIIS
   @DF-RHF iter  13:  -243.38741088117186   -9.94760e-13   6.05178e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.015871     5App    0.006778    18Ap     0.019649  
      19Ap     0.028396    20Ap     0.050299    21Ap     0.075277  
      22Ap     0.086301    23Ap     0.115039     6App    0.116607  
      24Ap     0.120160    25Ap     0.171345     7App    0.173114  
      26Ap     0.177862    27Ap     0.184854    28Ap     0.223786  
      29Ap     0.314170    30Ap     0.325034    31Ap     0.368710  
       8App    0.470427    32Ap     0.496733    33Ap     0.519240  
       9App    0.533818    34Ap     0.545056    35Ap     0.564830  
      36Ap     0.574920    37Ap     0.696931    38Ap     0.701376  
      10App    0.723508    39Ap     0.724458    40Ap     0.742667  
      41Ap     0.775718    42Ap     0.786711    11App    0.817742  
      12App    0.839295    43Ap     0.859232    44Ap     0.880583  
      45Ap     0.905311    13App    0.927059    46Ap     0.935554  
      47Ap     0.945518    48Ap     0.989299    14App    0.989611  
      49Ap     0.990364    15App    0.991300    50Ap     0.991312  
      16App    1.092475    51Ap     1.092612    52Ap     1.096658  
      53Ap     1.102569    54Ap     1.123163    55Ap     1.195016  
      17App    1.219654    18App    1.288362    56Ap     1.296910  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404546    58Ap     1.433830    59Ap     1.514970  
      22App    1.618360    23App    1.666594    60Ap     1.743762  
      61Ap     1.785474    24App    1.849555    62Ap     1.882345  
      25App    1.891278    63Ap     1.927339    26App    1.939906  
      64Ap     1.951718    65Ap     1.975896    66Ap     2.001130  
      67Ap     2.012917    27App    2.066012    68Ap     2.093275  
      69Ap     2.106272    70Ap     2.164408    71Ap     2.269577  
      72Ap     2.330706    73Ap     2.415335    28App    2.423634  
      74Ap     2.430812    75Ap     2.500821    76Ap     2.561583  
      29App    2.595255    77Ap     2.630180    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801529  
      33App    2.927552    34App    2.972886    79Ap     3.067609  
      35App    3.115647    80Ap     3.138245    81Ap     3.164629  
      82Ap     3.182242    83Ap     3.257980    84Ap     3.338215  
      85Ap     3.386794    86Ap     3.419403    87Ap     3.808584  
      88Ap     3.872753    36App    7.741412    89Ap     7.741583  
      90Ap     7.747667    91Ap     9.158779    92Ap    10.172961  
      37App   10.173007    93Ap    10.173193    38App   10.173335  
      94Ap    10.173339    39App   53.955842    95Ap    53.956747  
      96Ap    53.982179    97Ap   128.344363  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741088117186

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388087505917611
    Two-Electron Energy =                 266.1083659850925756
    Total Energy =                       -243.3874108811718315


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.131038083109     2.025979223907     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13829  B =      0.00315  C =      0.00308 [cm^-1]
  Rotational constants: A =   4145.77145  B =     94.44551  C =     92.39767 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5331012334E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52217427737949   -2.43522e+02   1.33568e-02 
   @DF-RHF iter   1:  -243.66289585073687   -1.40722e-01   4.22445e-04 
   @DF-RHF iter   2:  -243.66383201294974   -9.36162e-04   7.48553e-05 DIIS
   @DF-RHF iter   3:  -243.66389572708476   -6.37141e-05   2.75864e-05 DIIS
   @DF-RHF iter   4:  -243.66390519637278   -9.46929e-06   7.09502e-06 DIIS
   @DF-RHF iter   5:  -243.66390615848201   -9.62109e-07   1.83184e-06 DIIS
   @DF-RHF iter   6:  -243.66390621024061   -5.17586e-08   6.80390e-07 DIIS
   @DF-RHF iter   7:  -243.66390621895073   -8.71012e-09   1.36019e-07 DIIS
   @DF-RHF iter   8:  -243.66390621929449   -3.43761e-10   5.53021e-08 DIIS
   @DF-RHF iter   9:  -243.66390621935244   -5.79519e-11   1.33732e-08 DIIS
   @DF-RHF iter  10:  -243.66390621935702   -4.57590e-12   5.25825e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789430     3Ap   -15.787255  
       4Ap   -11.595721     5Ap   -11.440114     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.085115    18Ap    -0.058795    19Ap    -0.052002  
       5App   -0.032579    20Ap    -0.031643    21Ap    -0.022841  
       6App   -0.011958    22Ap    -0.011125    23Ap    -0.008074  
      24Ap    -0.000313     7App    0.017569    25Ap     0.022446  
      26Ap     0.038947     8App    0.047513    27Ap     0.048432  
      28Ap     0.059944     9App    0.061119    10App    0.073155  
      29Ap     0.073458    30Ap     0.094517    31Ap     0.100566  
      11App    0.107640    32Ap     0.117982    12App    0.118752  
      33Ap     0.122308    13App    0.123089    34Ap     0.130128  
      35Ap     0.137858    14App    0.141239    36Ap     0.147555  
      37Ap     0.153085    15App    0.156566    38Ap     0.163438  
      39Ap     0.164335    40Ap     0.170274    41Ap     0.178385  
      16App    0.180270    17App    0.188954    42Ap     0.203112  
      43Ap     0.213745    44Ap     0.220934    45Ap     0.223618  
      18App    0.225935    46Ap     0.238889    47Ap     0.247079  
      19App    0.256238    48Ap     0.256940    49Ap     0.273992  
      20App    0.278447    50Ap     0.278951    51Ap     0.298287  
      21App    0.305741    52Ap     0.315478    53Ap     0.322255  
      22App    0.329411    54Ap     0.333653    23App    0.336599  
      55Ap     0.347720    56Ap     0.356508    57Ap     0.363307  
      58Ap     0.375509    24App    0.379758    59Ap     0.385446  
      60Ap     0.401781    25App    0.409578    61Ap     0.410244  
      62Ap     0.416827    63Ap     0.427774    64Ap     0.432317  
      26App    0.440104    65Ap     0.446635    66Ap     0.456972  
      27App    0.473145    67Ap     0.485178    68Ap     0.514985  
      28App    0.515404    69Ap     0.525701    29App    0.537638  
      30App    0.559316    70Ap     0.561034    71Ap     0.568918  
      31App    0.592379    72Ap     0.600256    32App    0.610849  
      73Ap     0.620835    74Ap     0.625492    33App    0.627002  
      34App    0.631858    75Ap     0.636191    76Ap     0.642228  
      77Ap     0.646258    78Ap     0.653117    35App    0.654601  
      79Ap     0.692107    80Ap     0.704143    81Ap     0.713747  
      36App    0.737700    82Ap     0.751011    83Ap     0.759537  
      37App    0.760535    84Ap     0.767909    38App    0.785857  
      85Ap     0.789599    86Ap     0.807350    87Ap     0.823768  
      88Ap     0.861727    89Ap     0.871218    90Ap     0.884581  
      91Ap     0.925367    39App    0.927072    92Ap     0.947045  
      93Ap     0.960686    40App    0.961434    94Ap     0.976895  
      41App    0.980882    95Ap     1.003991    96Ap     1.015818  
      97Ap     1.031812    42App    1.055118    43App    1.065224  
      98Ap     1.071143    44App    1.088843    99Ap     1.106337  
      45App    1.111501   100Ap     1.126358   101Ap     1.136436  
      46App    1.166100   102Ap     1.174522   103Ap     1.199426  
      47App    1.204594   104Ap     1.228470    48App    1.239467  
     105Ap     1.282702    49App    1.285706   106Ap     1.300084  
     107Ap     1.337726   108Ap     1.367073    50App    1.367332  
     109Ap     1.378394   110Ap     1.407861   111Ap     1.435987  
     112Ap     1.461376   113Ap     1.490946    51App    1.504926  
     114Ap     1.515127    52App    1.551347   115Ap     1.568757  
     116Ap     1.598580   117Ap     1.619499   118Ap     1.632978  
      53App    1.639467   119Ap     1.668769    54App    1.678500  
      55App    1.713608   120Ap     1.731260   121Ap     1.845929  
      56App    1.849794    57App    1.871660   122Ap     1.874722  
      58App    1.883173    59App    1.883658   123Ap     1.884017  
     124Ap     1.884407    60App    1.884422   125Ap     1.886195  
      61App    1.891597   126Ap     1.896963   127Ap     1.930473  
     128Ap     1.934389   129Ap     1.944810    62App    1.978986  
     130Ap     1.986562   131Ap     1.990870   132Ap     2.001103  
     133Ap     2.039335   134Ap     2.105236    63App    2.174553  
      64App    2.218392   135Ap     2.218582    65App    2.223729  
     136Ap     2.227577   137Ap     2.242258   138Ap     2.252603  
     139Ap     2.296661   140Ap     2.383506   141Ap     2.406816  
     142Ap     2.448494   143Ap     2.529385    66App    2.547953  
      67App    2.601705   144Ap     2.626826    68App    2.689093  
     145Ap     2.746680   146Ap     2.798560   147Ap     2.826715  
     148Ap     2.877046    69App    2.883727   149Ap     2.908485  
     150Ap     2.927980   151Ap     2.973981    70App    2.991870  
      71App    3.002263   152Ap     3.029833   153Ap     3.043298  
     154Ap     3.054857    72App    3.064334    73App    3.138115  
     155Ap     3.157437    74App    3.157947    75App    3.185985  
     156Ap     3.203549   157Ap     3.233787   158Ap     3.272306  
      76App    3.281144   159Ap     3.283625   160Ap     3.294431  
      77App    3.294614    78App    3.299019    79App    3.325561  
     161Ap     3.331173    80App    3.351929   162Ap     3.363310  
     163Ap     3.417485   164Ap     3.427446   165Ap     3.463119  
      81App    3.486662    82App    3.521628   166Ap     3.548616  
     167Ap     3.565701   168Ap     3.586930    83App    3.589836  
      84App    3.629125   169Ap     3.638040    85App    3.657273  
     170Ap     3.662735   171Ap     3.693450    86App    3.735203  
     172Ap     3.745084   173Ap     3.798968    87App    3.822492  
     174Ap     3.876128    88App    3.901522   175Ap     3.929695  
      89App    3.932309   176Ap     3.942440    90App    4.018447  
     177Ap     4.031890    91App    4.042485   178Ap     4.051578  
     179Ap     4.093741   180Ap     4.104688    92App    4.124383  
     181Ap     4.128738    93App    4.179421   182Ap     4.205418  
      94App    4.206259    95App    4.215394   183Ap     4.227096  
     184Ap     4.234593    96App    4.238965   185Ap     4.271817  
      97App    4.287808   186Ap     4.308907    98App    4.344965  
     187Ap     4.355700    99App    4.387050   188Ap     4.427984  
     189Ap     4.431199   100App    4.454003   190Ap     4.466231  
     191Ap     4.504595   192Ap     4.530698   193Ap     4.562275  
     194Ap     4.576913   195Ap     4.603766   196Ap     4.626869  
     101App    4.670856   197Ap     4.712232   198Ap     4.821016  
     199Ap     4.868387   200Ap     4.917289   201Ap     4.940353  
     202Ap     4.944616   102App    4.966009   103App    4.980872  
     203Ap     4.991917   104App    5.014428   204Ap     5.026862  
     105App    5.040723   106App    5.074068   205Ap     5.109441  
     107App    5.141957   108App    5.201925   206Ap     5.244452  
     109App    5.270759   207Ap     5.271096   208Ap     5.334301  
     209Ap     5.385088   110App    5.393220   111App    5.399333  
     210Ap     5.456062   211Ap     5.496350   112App    5.515823  
     212Ap     5.555051   213Ap     5.565959   113App    5.571044  
     114App    5.610268   214Ap     5.632690   215Ap     5.673219  
     115App    5.744226   216Ap     5.774039   116App    5.795108  
     217Ap     5.818673   117App    5.850893   118App    5.866612  
     218Ap     5.884704   219Ap     5.940746   220Ap     5.985831  
     119App    6.012855   221Ap     6.034476   120App    6.085219  
     222Ap     6.105872   223Ap     6.147986   224Ap     6.171007  
     225Ap     6.316881   226Ap     6.441506   227Ap     6.599055  
     228Ap     6.735453   229Ap     6.813775   230Ap     6.969022  
     231Ap     7.047215   232Ap     7.125836   233Ap     7.162542  
     234Ap     7.318526   121App   10.046365   235Ap    10.051861  
     236Ap    10.090695   122App   10.106779   123App   10.106880  
     237Ap    10.106950   238Ap    10.107096   124App   10.107098  
     239Ap    10.108139   240Ap    10.118327   125App   12.584640  
     241Ap    12.584934   126App   12.591076   242Ap    12.596832  
     243Ap    12.613972   244Ap    16.909846   245Ap    24.411755  
     246Ap    24.734637   247Ap    34.015506   248Ap    34.071727  
     249Ap    34.519538   127App   84.037840   250Ap    84.042985  
     251Ap    84.083653   252Ap    88.085257   253Ap   288.897035  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390621935702

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988540702488535
    Two-Electron Energy =                 266.3919159665644543
    Total Energy =                       -243.6639062193570453



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 16:04:16 2019
Module time:
	user time   =      58.52 seconds =       0.98 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    5753.49 seconds =      95.89 minutes
	system time =      94.98 seconds =       1.58 minutes
	total time  =       2026 seconds =      33.77 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:04:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639062193570169 [Eh]
	 Singles Energy            =      -0.0000000000001103 [Eh]
	 Same-Spin Energy          =      -0.2392722287283109 [Eh]
	 Opposite-Spin Energy      =      -0.8067019543209755 [Eh]
	 Correlation Energy        =      -1.0459741830493967 [Eh]
	 Total Energy              =    -244.7098804024064123 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797574095761036 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680423451851705 [Eh]
	 SCS Correlation Energy    =      -1.0477997547613844 [Eh]
	 SCS Total Energy          =    -244.7117059741183880 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:04:20 2019
Module time:
	user time   =      12.92 seconds =       0.22 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5766.42 seconds =      96.11 minutes
	system time =      95.42 seconds =       1.59 minutes
	total time  =       2030 seconds =      33.83 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70988040240641)

   ==> 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 g5
*** at Tue Mar 12 16:04:20 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            6.131038083109     2.025979223907     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13829  B =      0.00315  C =      0.00308 [cm^-1]
  Rotational constants: A =   4145.77145  B =     94.44551  C =     92.39767 [MHz]
  Nuclear repulsion =  276.412286721532723

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796795784E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41560956245326   -2.88416e+02   2.46654e-01 
   @DF-RHF iter   1:  -420.58259766801712   -1.32167e+02   2.52148e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -411.98407876514727    8.59852e+00   2.09552e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.63445432444860   -9.26504e+01   1.16692e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -434.56595095541354    7.00685e+01   9.07838e-02 DIIS
   @DF-RHF iter   5:  -394.03091007985324    4.05350e+01   1.48526e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -394.83717372103456   -8.06264e-01   1.46741e-01 DIIS
   @DF-RHF iter   7:  -514.63741993257281   -1.19800e+02   8.55352e-02 DIIS
   @DF-RHF iter   8:  -518.14762995699323   -3.51021e+00   7.37757e-02 DIIS
   @DF-RHF iter   9:  -519.23273381442334   -1.08510e+00   7.05829e-02 DIIS
   @DF-RHF iter  10:  -520.60494948749954   -1.37222e+00   6.35000e-02 DIIS
   @DF-RHF iter  11:  -531.21578077739889   -1.06108e+01   3.91575e-02 DIIS
   @DF-RHF iter  12:  -539.95887953346403   -8.74310e+00   1.15415e-02 DIIS
   @DF-RHF iter  13:  -540.13192917639424   -1.73050e-01   6.32001e-03 DIIS
   @DF-RHF iter  14:  -540.18963043597353   -5.77013e-02   2.17518e-03 DIIS
   @DF-RHF iter  15:  -540.19985395498304   -1.02235e-02   8.98627e-04 DIIS
   @DF-RHF iter  16:  -540.20149719267954   -1.64324e-03   3.79636e-04 DIIS
   @DF-RHF iter  17:  -540.20182325017788   -3.26057e-04   8.12531e-05 DIIS
   @DF-RHF iter  18:  -540.20184629753908   -2.30474e-05   1.69901e-05 DIIS
   @DF-RHF iter  19:  -540.20184712301307   -8.25474e-07   6.03182e-06 DIIS
   @DF-RHF iter  20:  -540.20184722869340   -1.05680e-07   1.58683e-06 DIIS
   @DF-RHF iter  21:  -540.20184723917828   -1.04849e-08   3.98402e-07 DIIS
   @DF-RHF iter  22:  -540.20184723987336   -6.95081e-10   1.43853e-07 DIIS
   @DF-RHF iter  23:  -540.20184723994112   -6.77574e-11   3.56641e-08 DIIS
   @DF-RHF iter  24:  -540.20184723994680   -5.68434e-12   8.92285e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.715422     2Ap   -15.705051     3Ap   -15.698966  
       4Ap   -11.515249     5Ap   -11.371185     6Ap    -7.524852  
       7Ap    -5.373673     8Ap    -5.373011     1App   -5.372962  
       9Ap    -2.067199    10Ap    -2.066985     2App   -2.066933  
       3App   -2.066252    11Ap    -2.066252    12Ap    -1.439994  
      13Ap    -1.304792    14Ap    -1.289362    15Ap    -1.055063  
      16Ap    -0.954229    17Ap    -0.893991    18Ap    -0.854285  
      19Ap    -0.782967    20Ap    -0.772207     4App   -0.745184  
      21Ap    -0.718399    22Ap    -0.671679     5App   -0.667115  
      23Ap    -0.650283     6App   -0.540418     7App   -0.507957  
      24Ap    -0.194800    25Ap    -0.192214     8App   -0.191935  

    Virtual:                                                              

      26Ap     0.069103     9App    0.091145    27Ap     0.102502  
      28Ap     0.123325    29Ap     0.144451    30Ap     0.160606  
      10App    0.187193    31Ap     0.192336    32Ap     0.210213  
      33Ap     0.267737    34Ap     0.305618    35Ap     0.400882  
      36Ap     0.408229    37Ap     0.451762    11App    0.548513  
      38Ap     0.576328    39Ap     0.581574    40Ap     0.600146  
      12App    0.616953    41Ap     0.629280    42Ap     0.646748  
      43Ap     0.670672    44Ap     0.732562    45Ap     0.735330  
      13App    0.736269    46Ap     0.771612    47Ap     0.781533  
      14App    0.797539    48Ap     0.799433    49Ap     0.801323  
      15App    0.801756    50Ap     0.803340    16App    0.803342  
      51Ap     0.811861    52Ap     0.820493    53Ap     0.854079  
      54Ap     0.898081    17App    0.899663    18App    0.927655  
      55Ap     0.948963    56Ap     0.976457    19App    1.012425  
      57Ap     1.024443    58Ap     1.027351    59Ap     1.185220  
      60Ap     1.202011    61Ap     1.280874    20App    1.299970  
      21App    1.370131    62Ap     1.382922    22App    1.390544  
      23App    1.464308    24App    1.484438    63Ap     1.491511  
      64Ap     1.516904    65Ap     1.595138    25App    1.692629  
      26App    1.749348    66Ap     1.826446    67Ap     1.874973  
      27App    1.929715    68Ap     1.961847    28App    1.972338  
      69Ap     2.008583    29App    2.027389    70Ap     2.035291  
      71Ap     2.058584    72Ap     2.089971    73Ap     2.094054  
      30App    2.146251    74Ap     2.179793    75Ap     2.191375  
      76Ap     2.247496    77Ap     2.355044    78Ap     2.413446  
      31App    2.502970    79Ap     2.507782    80Ap     2.510148  
      81Ap     2.582703    82Ap     2.645696    32App    2.682173  
      83Ap     2.714354    33App    2.738430    34App    2.770245  
      35App    2.861686    84Ap     2.879473    36App    3.010558  
      37App    3.059141    85Ap     3.147490    38App    3.193802  
      86Ap     3.218574    87Ap     3.249087    88Ap     3.271976  
      89Ap     3.342363    90Ap     3.427344    91Ap     3.472713  
      92Ap     3.503388    93Ap     3.896864    94Ap     3.957417  
      39App   19.338386    95Ap    19.338874    96Ap    19.353264  
      97Ap    56.551758  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20184723994680

   => Energetics <=

    Nuclear Repulsion Energy =            276.4122867215327233
    One-Electron Energy =               -1396.4065390422958899
    Two-Electron Energy =                 579.7924050808164793
    Total Energy =                       -540.2018472399468010


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.131038083109     2.025979223907     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13829  B =      0.00315  C =      0.00308 [cm^-1]
  Rotational constants: A =   4145.77145  B =     94.44551  C =     92.39767 [MHz]
  Nuclear repulsion =  276.412286721532723

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5331012334E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34105210511564   -5.40341e+02   1.34176e-02 
   @DF-RHF iter   1:  -540.49543979881480   -1.54388e-01   4.57858e-04 
   @DF-RHF iter   2:  -540.49743685289604   -1.99705e-03   9.32680e-05 DIIS
   @DF-RHF iter   3:  -540.49761536085043   -1.78508e-04   3.64137e-05 DIIS
   @DF-RHF iter   4:  -540.49763714849212   -2.17876e-05   1.02507e-05 DIIS
   @DF-RHF iter   5:  -540.49764012002549   -2.97153e-06   2.43992e-06 DIIS
   @DF-RHF iter   6:  -540.49764024212868   -1.22103e-07   8.64925e-07 DIIS
   @DF-RHF iter   7:  -540.49764026367757   -2.15489e-08   1.80761e-07 DIIS
   @DF-RHF iter   8:  -540.49764026517278   -1.49521e-09   8.46450e-08 DIIS
   @DF-RHF iter   9:  -540.49764026542664   -2.53863e-10   1.95165e-08 DIIS
   @DF-RHF iter  10:  -540.49764026544619   -1.95541e-11   8.44842e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.708940     2Ap   -15.700615     3Ap   -15.692396  
       4Ap   -11.507991     5Ap   -11.361885     6Ap    -7.556577  
       7Ap    -5.405133     8Ap    -5.404578     1App   -5.404530  
       9Ap    -2.099074    10Ap    -2.098884     2App   -2.098830  
       3App   -2.098211    11Ap    -2.098210    12Ap    -1.447860  
      13Ap    -1.313670    14Ap    -1.298743    15Ap    -1.060171  
      16Ap    -0.956356    17Ap    -0.889399    18Ap    -0.849865  
      19Ap    -0.777932    20Ap    -0.767485     4App   -0.741698  
      21Ap    -0.712659    22Ap    -0.698901     5App   -0.663723  
      23Ap    -0.647570     6App   -0.536864     7App   -0.504529  
      24Ap    -0.218438    25Ap    -0.216500     8App   -0.216285  

    Virtual:                                                              

      26Ap    -0.003288    27Ap     0.024439    28Ap     0.041003  
      29Ap     0.066510    30Ap     0.069072     9App    0.069151  
      31Ap     0.084563    10App    0.084861    11App    0.106440  
      32Ap     0.112446    33Ap     0.122885    34Ap     0.128373  
      35Ap     0.133413    12App    0.133806    36Ap     0.140909  
      13App    0.143338    37Ap     0.171238    14App    0.175919  
      38Ap     0.183263    39Ap     0.187264    15App    0.190771  
      40Ap     0.195991    41Ap     0.213520    16App    0.220343  
      42Ap     0.234261    43Ap     0.241057    44Ap     0.246451  
      45Ap     0.252513    17App    0.255005    18App    0.259865  
      46Ap     0.261122    47Ap     0.268063    19App    0.272163  
      20App    0.280903    48Ap     0.282441    49Ap     0.293815  
      50Ap     0.300945    51Ap     0.307295    21App    0.307896  
      52Ap     0.315312    53Ap     0.327950    22App    0.331073  
      54Ap     0.331120    55Ap     0.351601    56Ap     0.357857  
      23App    0.367601    57Ap     0.379617    24App    0.391872  
      58Ap     0.394196    59Ap     0.398499    25App    0.404761  
      60Ap     0.409231    26App    0.416861    61Ap     0.429652  
      62Ap     0.434520    63Ap     0.444577    64Ap     0.451672  
      65Ap     0.454429    27App    0.459529    28App    0.462181  
      66Ap     0.473396    67Ap     0.485304    29App    0.497472  
      68Ap     0.500024    69Ap     0.504411    70Ap     0.510304  
      71Ap     0.515508    30App    0.519404    72Ap     0.532782  
      73Ap     0.542446    31App    0.563569    74Ap     0.571156  
      75Ap     0.595882    32App    0.601596    76Ap     0.604622  
      77Ap     0.610146    33App    0.617689    34App    0.628044  
      78Ap     0.630959    79Ap     0.644456    35App    0.645194  
      80Ap     0.648184    36App    0.652821    81Ap     0.654802  
      82Ap     0.673269    37App    0.694787    83Ap     0.702876  
      84Ap     0.724424    38App    0.732925    85Ap     0.768167  
      86Ap     0.788951    87Ap     0.795998    39App    0.815050  
      88Ap     0.832973    89Ap     0.839964    90Ap     0.846387  
      40App    0.847174    91Ap     0.865425    41App    0.871130  
      92Ap     0.878709    93Ap     0.898573    94Ap     0.919630  
      95Ap     0.947476    96Ap     0.967536    97Ap     0.982424  
      42App    1.008598    98Ap     1.014586    99Ap     1.032225  
      43App    1.043353   100Ap     1.049372   101Ap     1.062636  
      44App    1.070284   102Ap     1.089683   103Ap     1.106545  
     104Ap     1.122493    45App    1.138220    46App    1.148160  
     105Ap     1.156346    47App    1.172509    48App    1.198485  
     106Ap     1.209504   107Ap     1.223780   108Ap     1.253419  
      49App    1.255911   109Ap     1.279793    50App    1.287196  
      51App    1.295653   110Ap     1.296592    52App    1.296676  
     111Ap     1.296961    53App    1.296962   112Ap     1.301188  
     113Ap     1.304460    54App    1.323043   114Ap     1.339973  
      55App    1.368444   115Ap     1.371268   116Ap     1.384239  
     117Ap     1.422171    56App    1.452110   118Ap     1.455010  
     119Ap     1.459247   120Ap     1.496522   121Ap     1.519954  
     122Ap     1.553758   123Ap     1.586096    57App    1.590076  
     124Ap     1.603004    58App    1.606908   125Ap     1.614419  
      59App    1.638196   126Ap     1.651684   127Ap     1.668626  
     128Ap     1.694058   129Ap     1.703106   130Ap     1.713000  
      60App    1.718794   131Ap     1.755784    61App    1.766202  
      62App    1.795753   132Ap     1.810319   133Ap     1.932987  
      63App    1.935106    64App    1.940034   134Ap     1.940229  
      65App    1.946559   135Ap     1.954235   136Ap     1.974923  
      66App    1.975877   137Ap     2.013387   138Ap     2.027460  
      67App    2.066559   139Ap     2.068048   140Ap     2.078097  
     141Ap     2.091216   142Ap     2.126108   143Ap     2.192649  
      68App    2.257143   144Ap     2.332348   145Ap     2.383681  
     146Ap     2.470316   147Ap     2.493060   148Ap     2.535240  
     149Ap     2.617056    69App    2.635543    70App    2.688325  
     150Ap     2.712780    71App    2.774674   151Ap     2.833658  
     152Ap     2.882533   153Ap     2.909611    72App    2.962402  
     154Ap     2.967437   155Ap     2.998637   156Ap     3.008513  
     157Ap     3.061311    73App    3.069938    74App    3.086635  
     158Ap     3.113761   159Ap     3.128498   160Ap     3.142574  
      75App    3.151885    76App    3.217451    77App    3.237653  
     161Ap     3.242951    78App    3.273492   162Ap     3.287187  
     163Ap     3.320957   164Ap     3.357649    79App    3.368630  
     165Ap     3.370018    80App    3.379575    81App    3.384906  
     166Ap     3.385740    82App    3.411312   167Ap     3.413425  
      83App    3.440245   168Ap     3.445744   169Ap     3.502017  
     170Ap     3.513019   171Ap     3.550762    84App    3.563762  
      85App    3.606157   172Ap     3.636150   173Ap     3.651759  
      86App    3.657294    87App    3.657558   174Ap     3.657792  
     175Ap     3.658200    88App    3.658202   176Ap     3.659530  
     177Ap     3.669047   178Ap     3.674543    89App    3.679172  
      90App    3.710414   179Ap     3.726941    91App    3.738084  
     180Ap     3.748145   181Ap     3.778549    92App    3.823701  
     182Ap     3.833321   183Ap     3.880504    93App    3.907765  
     184Ap     3.956892    94App    3.985174   185Ap     4.011501  
     186Ap     4.026801    95App    4.028109    96App    4.101374  
     187Ap     4.119467    97App    4.129718   188Ap     4.136392  
     189Ap     4.183592    98App    4.213322   190Ap     4.213830  
      99App    4.261280   100App    4.289093   191Ap     4.291081  
     101App    4.307904   192Ap     4.310336   193Ap     4.318064  
     102App    4.325899   194Ap     4.359723   103App    4.374670  
     195Ap     4.402260   104App    4.429929   196Ap     4.439270  
     105App    4.470212   197Ap     4.513093   198Ap     4.514707  
     106App    4.533464   199Ap     4.552922   200Ap     4.587837  
     201Ap     4.618305   202Ap     4.647761   203Ap     4.664748  
     204Ap     4.689083   205Ap     4.711373   107App    4.750587  
     206Ap     4.801774   207Ap     4.846073   208Ap     4.902985  
     209Ap     4.957724   210Ap     4.997973   211Ap     5.021824  
     212Ap     5.039990   108App    5.057957   109App    5.062992  
     213Ap     5.080479   110App    5.098035   214Ap     5.112173  
     111App    5.126754   112App    5.166783   215Ap     5.199380  
     113App    5.226355   114App    5.284484   216Ap     5.329892  
     217Ap     5.351469   115App    5.352768   218Ap     5.423545  
     219Ap     5.466543   116App    5.481045   117App    5.482900  
     220Ap     5.540862   221Ap     5.581107   118App    5.602706  
     222Ap     5.640405   119App    5.649037   223Ap     5.650597  
     120App    5.694997   224Ap     5.713714   225Ap     5.759358  
     121App    5.831615   226Ap     5.857738   122App    5.882163  
     227Ap     5.905657   123App    5.930349   124App    5.952581  
     228Ap     5.965393   229Ap     6.032175   230Ap     6.075539  
     125App    6.104328   231Ap     6.122425   126App    6.171985  
     232Ap     6.190047   233Ap     6.234371   234Ap     6.257814  
     235Ap     6.405727   236Ap     6.530393   237Ap     6.688121  
     238Ap     6.820906   239Ap     6.904236   240Ap     7.060839  
     241Ap     7.136080   242Ap     7.213041   243Ap     7.250214  
     244Ap     7.406950   245Ap    24.499193   246Ap    24.813190  
     247Ap    34.100429   248Ap    34.162906   249Ap    34.607441  
     127App   35.404391   250Ap    35.408737   251Ap    35.443137  
     252Ap    43.629972   253Ap   118.853351  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49764026544619

   => Energetics <=

    Nuclear Repulsion Energy =            276.4122867215327233
    One-Electron Energy =               -1396.3108443893170261
    Two-Electron Energy =                 579.4009174023379956
    Total Energy =                       -540.4976402654461936



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:   289.6496      Y:    95.7136      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -300.3730      Y:   -98.7178      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.7234      Y:    -3.0041      Z:     0.0000     Total:    11.1363

  Dipole Moment: [D]
     X:   -27.2562      Y:    -7.6357      Z:     0.0000     Total:    28.3056


*** tstop() called on g5 at Tue Mar 12 16:04:40 2019
Module time:
	user time   =      63.15 seconds =       1.05 minutes
	system time =       0.80 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    5829.59 seconds =      97.16 minutes
	system time =      96.23 seconds =       1.60 minutes
	total time  =       2050 seconds =      34.17 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:04:40 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4976402654461936 [Eh]
	 Singles Energy            =      -0.0000000000002807 [Eh]
	 Same-Spin Energy          =      -0.4513567265113862 [Eh]
	 Opposite-Spin Energy      =      -1.1873883618171190 [Eh]
	 Correlation Energy        =      -1.6387450883287860 [Eh]
	 Total Energy              =    -542.1363853537749264 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1504522421704620 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4248660341805428 [Eh]
	 SCS Correlation Energy    =      -1.5753182763512856 [Eh]
	 SCS Total Energy          =    -542.0729585417974477 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:04:45 2019
Module time:
	user time   =      16.05 seconds =       0.27 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5845.64 seconds =      97.43 minutes
	system time =      96.82 seconds =       1.61 minutes
	total time  =       2055 seconds =      34.25 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13638535377493)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045353171434        0.000000000000        0.000000000000
        2     -542.136385353775      -57.123559224921      -57.123559224921

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.5   -57.123559
Molecule: Setting geometry variable R to 4.600000


   ===> 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 g5
*** at Tue Mar 12 16:04:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.230866862734     2.031828562216     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13810  B =      0.00306  C =      0.00299 [cm^-1]
  Rotational constants: A =   4140.07354  B =     91.71259  C =     89.77765 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797244431E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96607804620013   -3.09661e+01   2.41030e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -157.06278931556631   -1.26097e+02   2.68306e-01 
   @DF-RHF iter   2:  -290.16770111428769   -1.33105e+02   1.55562e-01 DIIS
   @DF-RHF iter   3:  -295.13373313920903   -4.96603e+00   3.30245e-02 DIIS
   @DF-RHF iter   4:  -296.67701508348802   -1.54328e+00   8.14464e-03 DIIS
   @DF-RHF iter   5:  -296.72245157974504   -4.54365e-02   1.62379e-03 DIIS
   @DF-RHF iter   6:  -296.72522969777162   -2.77812e-03   1.20371e-04 DIIS
   @DF-RHF iter   7:  -296.72526127993154   -3.15822e-05   2.05698e-05 DIIS
   @DF-RHF iter   8:  -296.72526246394489   -1.18401e-06   3.58352e-06 DIIS
   @DF-RHF iter   9:  -296.72526250557127   -4.16264e-08   2.79144e-07 DIIS
   @DF-RHF iter  10:  -296.72526250576436   -1.93097e-10   4.32397e-08 DIIS
   @DF-RHF iter  11:  -296.72526250576811   -3.75167e-12   6.19439e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.433768     2Ap    -5.282207     3Ap    -5.282114  
       1App   -5.282109     4Ap    -1.975719     5Ap    -1.975689  
       2App   -1.975684     3App   -1.975587     6Ap    -1.975587  
       7Ap    -0.581124     4App   -0.102734     8Ap    -0.102728  
       9Ap    -0.102552  

    Virtual:                                                              

      10Ap     0.156477    11Ap     0.206558    12Ap     0.239285  
      13Ap     0.291469     5App    0.302323    14Ap     0.306975  
      15Ap     0.363841    16Ap     0.395519    17Ap     0.410842  
       6App    0.464084    18Ap     0.467499    19Ap     0.547008  
      20Ap     0.565777     7App    0.590402    21Ap     0.606415  
      22Ap     0.662919    23Ap     0.670436     8App    0.684940  
      24Ap     0.715926     9App    0.766473    25Ap     0.767434  
      26Ap     0.824041    10App    0.824653    27Ap     0.835423  
      28Ap     0.838493    29Ap     0.850924    11App    0.892568  
      30Ap     0.892569    12App    0.892597    31Ap     0.892615  
      32Ap     0.892851    13App    0.925105    33Ap     0.972591  
      34Ap     0.998821    35Ap     1.056567    36Ap     1.150291  
      37Ap     1.175947    38Ap     1.299664    39Ap     1.348469  
      14App    1.590809    40Ap     1.653499    41Ap     1.726352  
      42Ap     1.758331    43Ap     1.808165    44Ap     1.818618  
      45Ap     1.843976    46Ap     1.925808    15App    2.011544  
      47Ap     2.012174    16App    2.101766    48Ap     2.128741  
      17App    2.132486    49Ap     2.161221    18App    2.217305  
      50Ap     2.243055    19App    2.251561    51Ap     2.279889  
      20App    2.292030    52Ap     2.339061    21App    2.347850  
      53Ap     2.393848    54Ap     2.421593    55Ap     2.429053  
      22App    2.460515    56Ap     2.498203    23App    2.522191  
      57Ap     2.649158    58Ap     2.699332    59Ap     2.721704  
      24App    2.754082    60Ap     2.775317    61Ap     2.907723  
      25App    2.911705    26App    2.923281    62Ap     2.997771  
      63Ap     3.026597    64Ap     3.109512    27App    3.186802  
      65Ap     3.192716    66Ap     3.221279    67Ap     3.282178  
      68Ap     3.316341    69Ap     3.419009    70Ap     3.496176  
      28App    3.516120    71Ap     3.566559    72Ap     3.646856  
      73Ap     3.948291    29App    3.979250    30App    4.003078  
      31App    4.063727    32App    4.107712    33App    4.136971  
      34App    4.175144    35App    4.285695    74Ap     4.311764  
      75Ap     4.340829    36App    4.412722    76Ap     4.419797  
      37App    4.440410    77Ap     4.499225    78Ap     4.665299  
      79Ap     4.821067    80Ap     4.931121    81Ap     5.047070  
      82Ap     5.092868    38App    5.238630    83Ap     5.268978  
      84Ap     5.468254    85Ap     5.890303    86Ap     6.238863  
      87Ap     6.266371    88Ap     6.359867    89Ap     6.396235  
      39App   19.429121    90Ap    19.429521    91Ap    19.441003  
      92Ap    19.499938    93Ap    19.735126    94Ap    26.735827  
      95Ap    26.874916    96Ap    26.973669    97Ap    56.642042  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72526250576811

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3553213729921936
    Two-Electron Energy =                 228.6300588672240792
    Total Energy =                       -296.7252625057681144


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.230866862734     2.031828562216     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13810  B =      0.00306  C =      0.00299 [cm^-1]
  Rotational constants: A =   4140.07354  B =     91.71259  C =     89.77765 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5347296468E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72977861953626   -2.96730e+02   1.26212e-03 
   @DF-RHF iter   1:  -296.74253481238628   -1.27562e-02   1.68740e-04 
   @DF-RHF iter   2:  -296.74364180945526   -1.10700e-03   5.09044e-05 DIIS
   @DF-RHF iter   3:  -296.74378400220201   -1.42193e-04   9.23181e-06 DIIS
   @DF-RHF iter   4:  -296.74378654160836   -2.53941e-06   2.82247e-06 DIIS
   @DF-RHF iter   5:  -296.74378674023308   -1.98625e-07   3.47517e-07 DIIS
   @DF-RHF iter   6:  -296.74378674850840   -8.27532e-09   9.74050e-08 DIIS
   @DF-RHF iter   7:  -296.74378674911372   -6.05326e-10   2.65950e-08 DIIS
   @DF-RHF iter   8:  -296.74378674913299   -1.92699e-11   6.27054e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465213     2Ap    -5.313396     3Ap    -5.313395  
       1App   -5.313395     4Ap    -2.007295     5Ap    -2.007294  
       2App   -2.007293     6Ap    -2.007292     3App   -2.007292  
       7Ap    -0.608135     4App   -0.126488     8Ap    -0.126485  
       9Ap    -0.126466  

    Virtual:                                                              

      10Ap     0.106740    11Ap     0.137021    12Ap     0.162646  
       5App    0.182299    13Ap     0.182444    14Ap     0.193417  
      15Ap     0.194043     6App    0.194809    16Ap     0.210988  
      17Ap     0.219819    18Ap     0.241258     7App    0.249789  
      19Ap     0.263635     8App    0.271854    20Ap     0.273875  
      21Ap     0.289731    22Ap     0.298539    23Ap     0.302845  
       9App    0.317153    10App    0.320402    24Ap     0.332868  
      11App    0.342846    25Ap     0.344388    12App    0.346805  
      26Ap     0.348070    27Ap     0.350965    28Ap     0.363284  
      29Ap     0.367144    30Ap     0.379662    13App    0.392350  
      31Ap     0.403091    14App    0.405267    32Ap     0.407956  
      15App    0.414724    33Ap     0.425821    34Ap     0.442627  
      16App    0.445146    35Ap     0.445374    36Ap     0.461867  
      17App    0.472815    37Ap     0.475251    38Ap     0.478732  
      39Ap     0.485668    18App    0.509660    40Ap     0.516918  
      19App    0.527220    41Ap     0.528700    42Ap     0.542612  
      43Ap     0.543687    20App    0.546887    21App    0.550416  
      44Ap     0.560239    22App    0.566803    45Ap     0.574405  
      46Ap     0.589374    47Ap     0.594671    48Ap     0.623022  
      49Ap     0.630447    50Ap     0.638363    23App    0.639177  
      51Ap     0.648961    24App    0.657828    52Ap     0.663702  
      53Ap     0.678767    54Ap     0.696321    25App    0.705465  
      55Ap     0.710330    26App    0.712789    27App    0.718030  
      56Ap     0.718236    57Ap     0.728951    28App    0.730151  
      29App    0.735582    58Ap     0.736953    59Ap     0.743567  
      30App    0.758511    60Ap     0.765894    31App    0.781588  
      61Ap     0.783613    62Ap     0.792962    63Ap     0.809360  
      64Ap     0.817429    65Ap     0.836801    66Ap     0.852217  
      32App    0.858073    67Ap     0.866496    68Ap     0.872065  
      33App    0.895036    34App    0.916915    69Ap     0.925390  
      70Ap     0.945717    71Ap     0.955747    35App    0.982469  
      72Ap     0.991614    73Ap     1.000914    74Ap     1.024277  
      75Ap     1.042639    76Ap     1.084242    77Ap     1.100531  
      78Ap     1.111618    36App    1.119416    79Ap     1.183838  
      80Ap     1.231226    81Ap     1.297069    37App    1.312884  
      82Ap     1.340087    38App    1.372477    83Ap     1.375885  
      84Ap     1.386488    39App    1.386736    85Ap     1.386741  
      40App    1.386756    41App    1.387281    86Ap     1.389516  
      87Ap     1.397505    42App    1.402894    88Ap     1.406229  
      89Ap     1.422543    43App    1.448585    90Ap     1.453019  
      91Ap     1.463526    44App    1.478062    92Ap     1.479853  
      45App    1.483424    93Ap     1.501603    46App    1.517037  
      94Ap     1.521567    95Ap     1.564391    96Ap     1.567201  
      47App    1.577034    97Ap     1.585102    48App    1.603667  
      98Ap     1.618258    99Ap     1.631887   100Ap     1.641360  
      49App    1.641373    50App    1.666379   101Ap     1.676343  
     102Ap     1.681518   103Ap     1.694463    51App    1.695687  
      52App    1.697705   104Ap     1.703556   105Ap     1.711753  
     106Ap     1.728528    53App    1.740945   107Ap     1.766460  
     108Ap     1.773380    54App    1.787008   109Ap     1.802070  
     110Ap     1.816565   111Ap     1.843154   112Ap     1.871683  
      55App    1.878871   113Ap     1.879547   114Ap     1.899529  
      56App    1.924885   115Ap     1.933205    57App    2.011921  
     116Ap     2.013049    58App    2.028761   117Ap     2.028967  
      59App    2.036392   118Ap     2.043550   119Ap     2.062370  
     120Ap     2.068923   121Ap     2.130230    60App    2.145901  
     122Ap     2.151491   123Ap     2.207745    61App    2.214243  
     124Ap     2.241690    62App    2.248460   125Ap     2.359991  
     126Ap     2.390245    63App    2.448467   127Ap     2.453963  
      64App    2.464051   128Ap     2.486168   129Ap     2.541215  
     130Ap     2.572278   131Ap     2.584985    65App    2.669639  
     132Ap     2.680627    66App    2.750805   133Ap     2.777849  
     134Ap     2.856982   135Ap     2.936329   136Ap     2.962347  
     137Ap     3.120682   138Ap     3.170382   139Ap     3.179951  
     140Ap     3.298358   141Ap     3.326233   142Ap     3.532517  
     143Ap     3.579671    67App    3.702934   144Ap     3.728466  
      68App    3.748728   145Ap     3.748729    69App    3.748734  
     146Ap     3.748885    70App    3.748946   147Ap     3.750302  
     148Ap     3.758637    71App    3.779236    72App    3.823176  
      73App    3.897438   149Ap     3.912067    74App    3.917584  
      75App    3.933681    76App    3.957878   150Ap     3.977174  
      77App    4.000896   151Ap     4.011182    78App    4.093339  
     152Ap     4.098029    79App    4.100764   153Ap     4.120082  
     154Ap     4.136189   155Ap     4.199648   156Ap     4.221359  
      80App    4.250886   157Ap     4.270707   158Ap     4.297912  
      81App    4.312719   159Ap     4.317469   160Ap     4.386092  
      82App    4.393768    83App    4.434532   161Ap     4.443156  
      84App    4.462371   162Ap     4.477940   163Ap     4.518204  
      85App    4.551133   164Ap     4.559809   165Ap     4.618210  
     166Ap     4.649413    86App    4.660022    87App    4.664707  
     167Ap     4.668503    88App    4.692446   168Ap     4.715304  
      89App    4.723262   169Ap     4.737552    90App    4.759186  
      91App    4.767593   170Ap     4.776662   171Ap     4.794708  
     172Ap     4.812571   173Ap     4.850376    92App    4.855427  
     174Ap     4.863580    93App    4.863747    94App    4.898879  
      95App    4.906080   175Ap     4.912201    96App    4.925710  
     176Ap     4.926210   177Ap     4.934776    97App    4.944554  
     178Ap     4.947864    98App    4.950394   179Ap     4.962892  
      99App    4.985104   180Ap     4.998326   181Ap     5.031837  
     182Ap     5.047886   183Ap     5.082782   100App    5.087516  
     184Ap     5.102805   101App    5.116105   185Ap     5.156944  
     186Ap     5.186230   102App    5.191575   187Ap     5.249298  
     188Ap     5.254210   103App    5.300463   189Ap     5.307470  
     190Ap     5.343098   191Ap     5.384420   192Ap     5.454327  
     193Ap     5.478898   104App    5.509920   194Ap     5.510884  
     195Ap     5.556574   196Ap     5.578737   197Ap     5.627397  
     198Ap     5.696625   199Ap     5.803115   200Ap     5.854143  
     201Ap     5.878193   202Ap     5.937275   203Ap     5.949847  
     105App    5.996153   204Ap     6.085951   106App    6.109868  
     205Ap     6.221647   206Ap     6.233082   107App    6.252776  
     108App    6.337046   207Ap     6.373317   109App    6.393280  
     110App    6.474404   208Ap     6.493530   111App    6.496628  
     112App    6.536333   209Ap     6.574630   113App    6.621686  
     210Ap     6.642288   114App    6.778116   211Ap     6.783680  
     115App    6.815218   212Ap     6.815368   213Ap     6.955278  
     214Ap     6.996252   116App    7.082606   215Ap     7.138646  
     216Ap     7.158046   117App    7.224774   118App    7.318302  
     217Ap     7.326703   119App    7.361466   120App    7.404743  
     121App    7.438579   122App    7.444002   218Ap     7.480256  
     123App    7.540071   124App    7.587937   219Ap     7.616846  
     220Ap     7.694000   125App    7.771584   221Ap     7.858934  
     126App    7.919152   222Ap     7.947122   223Ap     7.978832  
     224Ap     8.076556   225Ap     8.121548   226Ap     8.195676  
     227Ap     8.355862   228Ap     8.396462   229Ap     8.705817  
     230Ap     8.743205   231Ap     8.852084   232Ap     8.875011  
     233Ap     8.955804   234Ap     9.454617   235Ap     9.489243  
     236Ap     9.533546   237Ap     9.607840   238Ap     9.830055  
     239Ap     9.856708   240Ap    11.503541   241Ap    11.691557  
     242Ap    14.963283   243Ap    15.011506   244Ap    15.368307  
     127App   35.495375   245Ap    35.499459   246Ap    35.532462  
     247Ap    43.719611   248Ap    67.391345   249Ap    67.582236  
     250Ap    94.712778   251Ap    94.788145   252Ap    95.249431  
     253Ap   118.944291  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74378674913299

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6286907221699494
    Two-Electron Energy =                 227.8849039730369839
    Total Energy =                       -296.7437867491329371



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:   294.3658      Y:    95.9900      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -306.1430      Y:   -99.8303      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.7772      Y:    -3.8403      Z:     0.0000     Total:    12.3875

  Dipole Moment: [D]
     X:   -29.9346      Y:    -9.7611      Z:     0.0000     Total:    31.4859


*** tstop() called on g5 at Tue Mar 12 16:05:04 2019
Module time:
	user time   =      55.29 seconds =       0.92 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    5901.68 seconds =      98.36 minutes
	system time =      97.49 seconds =       1.62 minutes
	total time  =       2074 seconds =      34.57 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:05:04 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437867491329939 [Eh]
	 Singles Energy            =      -0.0000000000002183 [Eh]
	 Same-Spin Energy          =      -0.2115950553608851 [Eh]
	 Opposite-Spin Energy      =      -0.3800589340528550 [Eh]
	 Correlation Energy        =      -0.5916539894139583 [Eh]
	 Total Energy              =    -297.3354407385469358 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705316851202950 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4560707208634259 [Eh]
	 SCS Correlation Energy    =      -0.5266024059839393 [Eh]
	 SCS Total Energy          =    -297.2703891551169590 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:05:08 2019
Module time:
	user time   =      12.08 seconds =       0.20 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5913.77 seconds =      98.56 minutes
	system time =      97.93 seconds =       1.63 minutes
	total time  =       2078 seconds =      34.63 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33544073854694)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:05:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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)           6.230866862734     2.031828562216     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13810  B =      0.00306  C =      0.00299 [cm^-1]
  Rotational constants: A =   4140.07354  B =     91.71259  C =     89.77765 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797244431E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127536524426   -2.41091e+02   8.26424e-02 
   @DF-RHF iter   1:  -243.22959555487014   -2.13832e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106785913111   -1.31472e-01   4.24448e-03 DIIS
   @DF-RHF iter   3:  -243.38496598881267   -2.38981e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723407690017   -2.26809e-03   2.55718e-04 DIIS
   @DF-RHF iter   5:  -243.38738423931471   -1.50162e-04   9.28283e-05 DIIS
   @DF-RHF iter   6:  -243.38740920994150   -2.49706e-05   2.12651e-05 DIIS
   @DF-RHF iter   7:  -243.38741046024526   -1.25030e-06   6.00423e-06 DIIS
   @DF-RHF iter   8:  -243.38741054891230   -8.86670e-08   1.58544e-06 DIIS
   @DF-RHF iter   9:  -243.38741055555948   -6.64718e-09   4.39842e-07 DIIS
   @DF-RHF iter  10:  -243.38741055614196   -5.82475e-10   1.55621e-07 DIIS
   @DF-RHF iter  11:  -243.38741055620773   -6.57678e-11   4.46506e-08 DIIS
   @DF-RHF iter  12:  -243.38741055621460   -6.87805e-12   1.71309e-08 DIIS
   @DF-RHF iter  13:  -243.38741055621529   -6.82121e-13   5.94660e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.015396     5App    0.006777    18Ap     0.020384  
      19Ap     0.028451    20Ap     0.051043    21Ap     0.075802  
      22Ap     0.086128    23Ap     0.115065     6App    0.116607  
      24Ap     0.120319    25Ap     0.172787     7App    0.174420  
      26Ap     0.177498    27Ap     0.184476    28Ap     0.223522  
      29Ap     0.314120    30Ap     0.324927    31Ap     0.368702  
       8App    0.470427    32Ap     0.496720    33Ap     0.519218  
       9App    0.533818    34Ap     0.545050    35Ap     0.564805  
      36Ap     0.574822    37Ap     0.696928    38Ap     0.701363  
      10App    0.723508    39Ap     0.724440    40Ap     0.742665  
      41Ap     0.775742    42Ap     0.786884    11App    0.817742  
      12App    0.839295    43Ap     0.859539    44Ap     0.881213  
      45Ap     0.904709    13App    0.927059    46Ap     0.935459  
      47Ap     0.945503    48Ap     0.990717    14App    0.991058  
      49Ap     0.991366    15App    0.992663    50Ap     0.992668  
      51Ap     1.093807    16App    1.093838    52Ap     1.096773  
      53Ap     1.102035    54Ap     1.122240    55Ap     1.195010  
      17App    1.219654    18App    1.288362    56Ap     1.296831  
      19App    1.300196    20App    1.378068    21App    1.397810  
      57Ap     1.404516    58Ap     1.433827    59Ap     1.514959  
      22App    1.618360    23App    1.666594    60Ap     1.743751  
      61Ap     1.785378    24App    1.849555    62Ap     1.882339  
      25App    1.891278    63Ap     1.927338    26App    1.939906  
      64Ap     1.951717    65Ap     1.975889    66Ap     2.001078  
      67Ap     2.012907    27App    2.066012    68Ap     2.093273  
      69Ap     2.106264    70Ap     2.164389    71Ap     2.269530  
      72Ap     2.330634    73Ap     2.415140    28App    2.423634  
      74Ap     2.430806    75Ap     2.500660    76Ap     2.561544  
      29App    2.595255    77Ap     2.630028    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801516  
      33App    2.927552    34App    2.972886    79Ap     3.067600  
      35App    3.115647    80Ap     3.138239    81Ap     3.164613  
      82Ap     3.182236    83Ap     3.257845    84Ap     3.338104  
      85Ap     3.386618    86Ap     3.419390    87Ap     3.808561  
      88Ap     3.872720    36App    7.742822    89Ap     7.742924  
      90Ap     7.747497    91Ap     9.159579    92Ap    10.174388  
      37App   10.174437    93Ap    10.174517    38App   10.174748  
      94Ap    10.174750    39App   53.957258    95Ap    53.957886  
      96Ap    53.977277    97Ap   128.344520  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741055621529

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388064719826161
    Two-Electron Energy =                 266.1083640314399759
    Total Energy =                       -243.3874105562152863


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.230866862734     2.031828562216     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13810  B =      0.00306  C =      0.00299 [cm^-1]
  Rotational constants: A =   4140.07354  B =     91.71259  C =     89.77765 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5347296468E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52218583163864   -2.43522e+02   1.33561e-02 
   @DF-RHF iter   1:  -243.66289559840644   -1.40710e-01   4.22430e-04 
   @DF-RHF iter   2:  -243.66383171079721   -9.36112e-04   7.48514e-05 DIIS
   @DF-RHF iter   3:  -243.66389542072380   -6.37099e-05   2.75853e-05 DIIS
   @DF-RHF iter   4:  -243.66390488920899   -9.46849e-06   7.09501e-06 DIIS
   @DF-RHF iter   5:  -243.66390585125578   -9.62047e-07   1.83192e-06 DIIS
   @DF-RHF iter   6:  -243.66390590301577   -5.17600e-08   6.80381e-07 DIIS
   @DF-RHF iter   7:  -243.66390591172546   -8.70969e-09   1.35586e-07 DIIS
   @DF-RHF iter   8:  -243.66390591206869   -3.43221e-10   5.52990e-08 DIIS
   @DF-RHF iter   9:  -243.66390591212658   -5.78950e-11   1.33725e-08 DIIS
   @DF-RHF iter  10:  -243.66390591213212   -5.54223e-12   5.25806e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789430     3Ap   -15.787254  
       4Ap   -11.595721     5Ap   -11.440114     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.085096    18Ap    -0.058795    19Ap    -0.051733  
       5App   -0.031723    20Ap    -0.031341    21Ap    -0.022546  
       6App   -0.012042    22Ap    -0.010995    23Ap    -0.008025  
      24Ap    -0.000717     7App    0.017527    25Ap     0.021514  
      26Ap     0.038813     8App    0.047517    27Ap     0.048299  
      28Ap     0.059883     9App    0.061087    29Ap     0.073427  
      10App    0.073487    30Ap     0.094651    31Ap     0.100903  
      11App    0.108439    32Ap     0.117843    12App    0.119030  
      33Ap     0.122601    13App    0.123111    34Ap     0.129281  
      35Ap     0.137545    14App    0.141640    36Ap     0.146943  
      37Ap     0.153046    15App    0.155675    38Ap     0.162993  
      39Ap     0.163648    40Ap     0.170064    41Ap     0.177889  
      16App    0.179761    17App    0.188780    42Ap     0.203097  
      43Ap     0.213246    44Ap     0.220805    45Ap     0.223293  
      18App    0.225560    46Ap     0.238561    47Ap     0.246061  
      19App    0.256098    48Ap     0.256622    49Ap     0.273764  
      20App    0.277515    50Ap     0.278320    51Ap     0.297805  
      21App    0.305413    52Ap     0.315266    53Ap     0.321393  
      22App    0.329367    54Ap     0.332117    23App    0.336418  
      55Ap     0.347058    56Ap     0.355176    57Ap     0.362176  
      58Ap     0.375141    24App    0.379479    59Ap     0.383666  
      60Ap     0.401241    25App    0.408997    61Ap     0.409742  
      62Ap     0.416757    63Ap     0.427622    64Ap     0.431535  
      26App    0.440056    65Ap     0.446286    66Ap     0.456998  
      27App    0.472761    67Ap     0.485120    28App    0.514495  
      68Ap     0.515013    69Ap     0.525749    29App    0.537592  
      30App    0.559001    70Ap     0.560777    71Ap     0.568838  
      31App    0.593147    72Ap     0.600516    32App    0.610753  
      73Ap     0.621404    74Ap     0.626429    33App    0.627988  
      34App    0.632635    75Ap     0.636460    76Ap     0.640500  
      77Ap     0.646840    78Ap     0.651746    35App    0.654702  
      79Ap     0.692066    80Ap     0.703944    81Ap     0.713775  
      36App    0.737691    82Ap     0.750665    83Ap     0.759193  
      37App    0.760315    84Ap     0.767848    38App    0.785733  
      85Ap     0.789177    86Ap     0.807045    87Ap     0.822376  
      88Ap     0.860768    89Ap     0.868770    90Ap     0.883626  
      91Ap     0.924124    39App    0.927068    92Ap     0.946275  
      93Ap     0.959681    40App    0.961389    94Ap     0.976279  
      41App    0.980792    95Ap     1.003437    96Ap     1.015507  
      97Ap     1.031177    42App    1.055071    43App    1.065219  
      98Ap     1.071075    44App    1.088829    99Ap     1.106228  
      45App    1.111390   100Ap     1.125251   101Ap     1.136133  
      46App    1.165906   102Ap     1.173927   103Ap     1.199109  
      47App    1.204560   104Ap     1.226959    48App    1.239310  
     105Ap     1.282589    49App    1.285535   106Ap     1.299791  
     107Ap     1.337604   108Ap     1.366795    50App    1.367142  
     109Ap     1.378226   110Ap     1.407519   111Ap     1.435845  
     112Ap     1.461061   113Ap     1.490834    51App    1.504826  
     114Ap     1.514890    52App    1.550973   115Ap     1.568634  
     116Ap     1.598493   117Ap     1.619374   118Ap     1.632908  
      53App    1.639455   119Ap     1.668376    54App    1.678321  
      55App    1.713508   120Ap     1.731226   121Ap     1.845629  
      56App    1.849780    57App    1.872807   122Ap     1.875938  
      58App    1.884544    59App    1.884737   123Ap     1.885226  
     124Ap     1.885758    60App    1.885776   125Ap     1.886344  
      61App    1.891465   126Ap     1.895277   127Ap     1.929244  
     128Ap     1.932828   129Ap     1.944193    62App    1.978886  
     130Ap     1.986357   131Ap     1.990746   132Ap     2.001150  
     133Ap     2.039095   134Ap     2.104904    63App    2.174528  
      64App    2.219631   135Ap     2.219836    65App    2.224926  
     136Ap     2.228933   137Ap     2.239921   138Ap     2.253138  
     139Ap     2.296270   140Ap     2.383494   141Ap     2.406503  
     142Ap     2.447678   143Ap     2.529176    66App    2.547716  
      67App    2.601668   144Ap     2.626220    68App    2.689068  
     145Ap     2.745314   146Ap     2.798376   147Ap     2.826218  
     148Ap     2.876476    69App    2.883716   149Ap     2.907741  
     150Ap     2.927698   151Ap     2.973860    70App    2.991866  
      71App    3.002184   152Ap     3.029629   153Ap     3.043145  
     154Ap     3.054781    72App    3.064309    73App    3.138084  
     155Ap     3.157304    74App    3.157939    75App    3.185974  
     156Ap     3.203362   157Ap     3.233619   158Ap     3.272024  
      76App    3.281132   159Ap     3.283568   160Ap     3.292425  
      77App    3.294544    78App    3.299018    79App    3.325537  
     161Ap     3.330914    80App    3.351807   162Ap     3.362946  
     163Ap     3.417314   164Ap     3.427252   165Ap     3.463060  
      81App    3.486659    82App    3.521611   166Ap     3.548418  
     167Ap     3.565542   168Ap     3.586898    83App    3.589805  
      84App    3.629091   169Ap     3.637984    85App    3.657244  
     170Ap     3.662720   171Ap     3.693248    86App    3.735201  
     172Ap     3.744869   173Ap     3.798899    87App    3.822473  
     174Ap     3.876090    88App    3.901513   175Ap     3.929678  
      89App    3.932293   176Ap     3.942421    90App    4.018390  
     177Ap     4.031877    91App    4.042478   178Ap     4.051443  
     179Ap     4.093925   180Ap     4.104153    92App    4.124377  
     181Ap     4.128273    93App    4.179400   182Ap     4.205286  
      94App    4.206258    95App    4.215355   183Ap     4.226215  
     184Ap     4.234428    96App    4.238964   185Ap     4.271573  
      97App    4.287779   186Ap     4.308716    98App    4.344860  
     187Ap     4.355653    99App    4.387004   188Ap     4.427979  
     189Ap     4.431050   100App    4.453980   190Ap     4.465993  
     191Ap     4.504530   192Ap     4.530602   193Ap     4.562078  
     194Ap     4.576872   195Ap     4.603721   196Ap     4.626766  
     101App    4.670844   197Ap     4.712130   198Ap     4.821000  
     199Ap     4.868226   200Ap     4.917271   201Ap     4.940228  
     202Ap     4.944455   102App    4.965613   103App    4.980867  
     203Ap     4.991777   104App    5.014364   204Ap     5.026807  
     105App    5.040614   106App    5.073879   205Ap     5.109389  
     107App    5.141928   108App    5.201919   206Ap     5.244218  
     109App    5.270746   207Ap     5.271041   208Ap     5.334212  
     209Ap     5.385013   110App    5.393174   111App    5.399279  
     210Ap     5.456007   211Ap     5.496214   112App    5.515820  
     212Ap     5.554992   213Ap     5.565930   113App    5.571040  
     114App    5.610247   214Ap     5.632644   215Ap     5.673103  
     115App    5.744203   216Ap     5.773840   116App    5.795087  
     217Ap     5.818609   117App    5.850876   118App    5.866608  
     218Ap     5.884611   219Ap     5.940708   220Ap     5.985800  
     119App    6.012854   221Ap     6.034292   120App    6.085207  
     222Ap     6.105752   223Ap     6.147927   224Ap     6.170724  
     225Ap     6.316629   226Ap     6.441479   227Ap     6.598920  
     228Ap     6.735308   229Ap     6.813555   230Ap     6.968990  
     231Ap     7.047057   232Ap     7.125410   233Ap     7.162199  
     234Ap     7.318504   121App   10.047470   235Ap    10.052688  
     236Ap    10.090601   122App   10.108185   123App   10.108270  
     237Ap    10.108323   238Ap    10.108507   124App   10.108508  
     239Ap    10.109139   240Ap    10.117535   125App   12.585913  
     241Ap    12.586220   126App   12.592144   242Ap    12.597740  
     243Ap    12.613338   244Ap    16.909518   245Ap    24.411691  
     246Ap    24.734490   247Ap    34.014884   248Ap    34.071280  
     249Ap    34.518888   127App   84.038995   250Ap    84.043797  
     251Ap    84.082656   252Ap    88.084618   253Ap   288.896952  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390591213212

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988568309551056
    Two-Electron Energy =                 266.3919190344956291
    Total Energy =                       -243.6639059121321225



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 16:05:27 2019
Module time:
	user time   =      58.74 seconds =       0.98 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    5972.53 seconds =      99.54 minutes
	system time =      98.67 seconds =       1.64 minutes
	total time  =       2097 seconds =      34.95 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:05:27 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639059121321225 [Eh]
	 Singles Energy            =      -0.0000000000001103 [Eh]
	 Same-Spin Energy          =      -0.2392712876791794 [Eh]
	 Opposite-Spin Energy      =      -0.8066983974655647 [Eh]
	 Correlation Energy        =      -1.0459696851448543 [Eh]
	 Total Energy              =    -244.7098755972769766 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797570958930598 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680380769586776 [Eh]
	 SCS Correlation Energy    =      -1.0477951728518478 [Eh]
	 SCS Total Energy          =    -244.7117010849839573 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:05:31 2019
Module time:
	user time   =      13.19 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5985.72 seconds =      99.76 minutes
	system time =      99.16 seconds =       1.65 minutes
	total time  =       2101 seconds =      35.02 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70987559727698)

   ==> 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 g5
*** at Tue Mar 12 16:05:31 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            6.230866862734     2.031828562216     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13810  B =      0.00306  C =      0.00299 [cm^-1]
  Rotational constants: A =   4140.07354  B =     91.71259  C =     89.77765 [MHz]
  Nuclear repulsion =  275.164820655664414

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797244431E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41194630489053   -2.88412e+02   2.44643e-01 
   @DF-RHF iter   1:  -420.18716947103059   -1.31775e+02   2.47475e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -411.65704304632129    8.53013e+00   2.07281e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.55130434461114   -9.28943e+01   1.15884e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -434.08916448981836    7.04621e+01   8.74224e-02 DIIS
   @DF-RHF iter   5:  -393.41492147122824    4.06742e+01   1.48942e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -394.15206256049487   -7.37141e-01   1.47314e-01 DIIS
   @DF-RHF iter   7:  -514.42941252720755   -1.20277e+02   8.71841e-02 DIIS
   @DF-RHF iter   8:  -517.85340401116969   -3.42399e+00   7.50441e-02 DIIS
   @DF-RHF iter   9:  -518.86213380840150   -1.00873e+00   7.24019e-02 DIIS
   @DF-RHF iter  10:  -520.11008519469158   -1.24795e+00   6.71817e-02 DIIS
   @DF-RHF iter  11:  -530.83275496643637   -1.07227e+01   4.12825e-02 DIIS
   @DF-RHF iter  12:  -538.95053405605381   -8.11778e+00   1.78336e-02 DIIS
   @DF-RHF iter  13:  -539.21194866763710   -2.61415e-01   1.15710e-02 DIIS
   @DF-RHF iter  14:  -540.08592894445906   -8.73980e-01   8.36955e-03 DIIS
   @DF-RHF iter  15:  -540.16231676774350   -7.63878e-02   4.61351e-03 DIIS
   @DF-RHF iter  16:  -540.18983249845724   -2.75157e-02   2.41291e-03 DIIS
   @DF-RHF iter  17:  -540.19875296055568   -8.92046e-03   8.22885e-04 DIIS
   @DF-RHF iter  18:  -540.20001098092280   -1.25802e-03   9.52598e-05 DIIS
   @DF-RHF iter  19:  -540.20004027566688   -2.92947e-05   1.68471e-05 DIIS
   @DF-RHF iter  20:  -540.20004201131064   -1.73564e-06   6.40774e-06 DIIS
   @DF-RHF iter  21:  -540.20004213550806   -1.24197e-07   1.23155e-06 DIIS
   @DF-RHF iter  22:  -540.20004214073572   -5.22766e-09   4.54799e-07 DIIS
   @DF-RHF iter  23:  -540.20004214126243   -5.26711e-10   1.76342e-07 DIIS
   @DF-RHF iter  24:  -540.20004214135975   -9.73159e-11   4.95097e-08 DIIS
   @DF-RHF iter  25:  -540.20004214136827   -8.52651e-12   9.64289e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.716774     2Ap   -15.706650     3Ap   -15.700906  
       4Ap   -11.516857     5Ap   -11.372339     6Ap    -7.522671  
       7Ap    -5.371447     8Ap    -5.370853     1App   -5.370809  
       9Ap    -2.064971    10Ap    -2.064778     2App   -2.064733  
       3App   -2.064122    11Ap    -2.064122    12Ap    -1.441576  
      13Ap    -1.306299    14Ap    -1.291064    15Ap    -1.056419  
      16Ap    -0.955742    17Ap    -0.895591    18Ap    -0.855914  
      19Ap    -0.784396    20Ap    -0.774070     4App   -0.746620  
      21Ap    -0.719843    22Ap    -0.669640     5App   -0.668448  
      23Ap    -0.651474     6App   -0.541954     7App   -0.509572  
      24Ap    -0.192755    25Ap    -0.190248     8App   -0.189989  

    Virtual:                                                              

      26Ap     0.067828     9App    0.089611    27Ap     0.101279  
      28Ap     0.121418    29Ap     0.142842    30Ap     0.159097  
      10App    0.186182    31Ap     0.191073    32Ap     0.208334  
      33Ap     0.266159    34Ap     0.304145    35Ap     0.399261  
      36Ap     0.406753    37Ap     0.450291    11App    0.547313  
      38Ap     0.576180    39Ap     0.581931    40Ap     0.598770  
      12App    0.615493    41Ap     0.627782    42Ap     0.645288  
      43Ap     0.668826    44Ap     0.733779    45Ap     0.737228  
      13App    0.738132    46Ap     0.770479    47Ap     0.780313  
      14App    0.796447    48Ap     0.801594    49Ap     0.803381  
      15App    0.803792    50Ap     0.805310    16App    0.805311  
      51Ap     0.810128    52Ap     0.819278    53Ap     0.852737  
      54Ap     0.893630    17App    0.898246    18App    0.925901  
      55Ap     0.947145    56Ap     0.973367    19App    1.010896  
      57Ap     1.023014    58Ap     1.024784    59Ap     1.183633  
      60Ap     1.200398    61Ap     1.279288    20App    1.298658  
      21App    1.368803    62Ap     1.381239    22App    1.388560  
      23App    1.462659    24App    1.482792    63Ap     1.489887  
      64Ap     1.515388    65Ap     1.593825    25App    1.691555  
      26App    1.747930    66Ap     1.825003    67Ap     1.873013  
      27App    1.928372    68Ap     1.960532    28App    1.970950  
      69Ap     2.007207    29App    2.025638    70Ap     2.033772  
      71Ap     2.057142    72Ap     2.088306    73Ap     2.092465  
      30App    2.144918    74Ap     2.178175    75Ap     2.189808  
      76Ap     2.246006    77Ap     2.353406    78Ap     2.411968  
      31App    2.501709    79Ap     2.506467    80Ap     2.507963  
      81Ap     2.581104    82Ap     2.644147    32App    2.680533  
      83Ap     2.712616    33App    2.736849    34App    2.768631  
      35App    2.860209    84Ap     2.878228    36App    3.009070  
      37App    3.057513    85Ap     3.146184    38App    3.192550  
      86Ap     3.217249    87Ap     3.247552    88Ap     3.270160  
      89Ap     3.340672    90Ap     3.425537    91Ap     3.470760  
      92Ap     3.501871    93Ap     3.895141    94Ap     3.955784  
      39App   19.340525    95Ap    19.340854    96Ap    19.351780  
      97Ap    56.553138  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20004214136827

   => Energetics <=

    Nuclear Repulsion Energy =            275.1648206556644141
    One-Electron Energy =               -1393.9024404625206444
    Two-Electron Energy =                 578.5375776654879019
    Total Energy =                       -540.2000421413682716


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.230866862734     2.031828562216     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13810  B =      0.00306  C =      0.00299 [cm^-1]
  Rotational constants: A =   4140.07354  B =     91.71259  C =     89.77765 [MHz]
  Nuclear repulsion =  275.164820655664414

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5347296468E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.33925922447963   -5.40339e+02   1.34170e-02 
   @DF-RHF iter   1:  -540.49377790669973   -1.54519e-01   4.58331e-04 
   @DF-RHF iter   2:  -540.49580454920670   -2.02664e-03   9.35520e-05 DIIS
   @DF-RHF iter   3:  -540.49598789514096   -1.83346e-04   3.63954e-05 DIIS
   @DF-RHF iter   4:  -540.49601027616939   -2.23810e-05   1.03793e-05 DIIS
   @DF-RHF iter   5:  -540.49601340165066   -3.12548e-06   2.45588e-06 DIIS
   @DF-RHF iter   6:  -540.49601353463504   -1.32984e-07   8.98000e-07 DIIS
   @DF-RHF iter   7:  -540.49601355989478   -2.52597e-08   1.91083e-07 DIIS
   @DF-RHF iter   8:  -540.49601356176390   -1.86913e-09   8.89132e-08 DIIS
   @DF-RHF iter   9:  -540.49601356206995   -3.06045e-10   2.03974e-08 DIIS
   @DF-RHF iter  10:  -540.49601356209075   -2.08047e-11   8.51942e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.710268     2Ap   -15.702171     3Ap   -15.694258  
       4Ap   -11.509553     5Ap   -11.363031     6Ap    -7.554964  
       7Ap    -5.403504     8Ap    -5.402972     1App   -5.402928  
       9Ap    -2.097444    10Ap    -2.097260     2App   -2.097211  
       3App   -2.096617    11Ap    -2.096616    12Ap    -1.449397  
      13Ap    -1.315135    14Ap    -1.300395    15Ap    -1.061498  
      16Ap    -0.957834    17Ap    -0.890944    18Ap    -0.851454  
      19Ap    -0.779330    20Ap    -0.769270     4App   -0.743099  
      21Ap    -0.714076    22Ap    -0.697300     5App   -0.665041  
      23Ap    -0.648755     6App   -0.538361     7App   -0.506099  
      24Ap    -0.216739    25Ap    -0.214930     8App   -0.214733  

    Virtual:                                                              

      26Ap    -0.004293    27Ap     0.023519    28Ap     0.039706  
      29Ap     0.065522     9App    0.067801    30Ap     0.067917  
      31Ap     0.082725    10App    0.084021    11App    0.106713  
      32Ap     0.112056    33Ap     0.122261    34Ap     0.128161  
      35Ap     0.132148    12App    0.132719    36Ap     0.140034  
      13App    0.142101    37Ap     0.169534    14App    0.174445  
      38Ap     0.182007    39Ap     0.185985    15App    0.189601  
      40Ap     0.194883    41Ap     0.212441    16App    0.219449  
      42Ap     0.233119    43Ap     0.239936    44Ap     0.245193  
      45Ap     0.251409    17App    0.255646    18App    0.258907  
      46Ap     0.260446    47Ap     0.267334    19App    0.270850  
      20App    0.279457    48Ap     0.281275    49Ap     0.292479  
      50Ap     0.299201    51Ap     0.305159    21App    0.306388  
      52Ap     0.313911    53Ap     0.326172    54Ap     0.329766  
      22App    0.329879    55Ap     0.350436    56Ap     0.356127  
      23App    0.365635    57Ap     0.378237    24App    0.390188  
      58Ap     0.393174    59Ap     0.397015    25App    0.403647  
      60Ap     0.407688    26App    0.415477    61Ap     0.426757  
      62Ap     0.432523    63Ap     0.442577    64Ap     0.451124  
      65Ap     0.452915    27App    0.459064    28App    0.461834  
      66Ap     0.470757    67Ap     0.483522    29App    0.495332  
      68Ap     0.498465    69Ap     0.503259    70Ap     0.508860  
      71Ap     0.513166    30App    0.518091    72Ap     0.531000  
      73Ap     0.541047    31App    0.561681    74Ap     0.567310  
      75Ap     0.593970    32App    0.599053    76Ap     0.604043  
      77Ap     0.609048    33App    0.616647    34App    0.628609  
      78Ap     0.631869    79Ap     0.644188    35App    0.645061  
      80Ap     0.646772    36App    0.652116    81Ap     0.653555  
      82Ap     0.670622    37App    0.693292    83Ap     0.701533  
      84Ap     0.722897    38App    0.731352    85Ap     0.766947  
      86Ap     0.787494    87Ap     0.794360    39App    0.813888  
      88Ap     0.830962    89Ap     0.837950    90Ap     0.845018  
      40App    0.845480    91Ap     0.864585    41App    0.869589  
      92Ap     0.878198    93Ap     0.896487    94Ap     0.918455  
      95Ap     0.945854    96Ap     0.963264    97Ap     0.979813  
      42App    1.007314    98Ap     1.011688    99Ap     1.030453  
      43App    1.041976   100Ap     1.045144   101Ap     1.061015  
      44App    1.068587   102Ap     1.087829   103Ap     1.104381  
     104Ap     1.120139    45App    1.136839    46App    1.146806  
     105Ap     1.154479    47App    1.171143    48App    1.196906  
     106Ap     1.207838   107Ap     1.222229   108Ap     1.252152  
      49App    1.254252   109Ap     1.278905    50App    1.285845  
      51App    1.297225    52App    1.297864   110Ap     1.297924  
     111Ap     1.298504    53App    1.298506   112Ap     1.301286  
     113Ap     1.303483    54App    1.321474   114Ap     1.333940  
      55App    1.366926   115Ap     1.369488   116Ap     1.382153  
     117Ap     1.420874    56App    1.450517   118Ap     1.453278  
     119Ap     1.457792   120Ap     1.494398   121Ap     1.518134  
     122Ap     1.551721   123Ap     1.584194    57App    1.588617  
     124Ap     1.600967    58App    1.607904   125Ap     1.615222  
      59App    1.636203   126Ap     1.650720   127Ap     1.667730  
     128Ap     1.692063   129Ap     1.701302   130Ap     1.711647  
      60App    1.717572   131Ap     1.754289    61App    1.764343  
      62App    1.794307   132Ap     1.809040   133Ap     1.931922  
      63App    1.934153    64App    1.940948   134Ap     1.941671  
      65App    1.947796   135Ap     1.954299   136Ap     1.973426  
      66App    1.974405   137Ap     2.011960   138Ap     2.025705  
      67App    2.064974   139Ap     2.066535   140Ap     2.076531  
     141Ap     2.089404   142Ap     2.124319   143Ap     2.190704  
      68App    2.255818   144Ap     2.330367   145Ap     2.381924  
     146Ap     2.468791   147Ap     2.491337   148Ap     2.533031  
     149Ap     2.615347    69App    2.633756    70App    2.686726  
     150Ap     2.710801    71App    2.773217   151Ap     2.831110  
     152Ap     2.880957   153Ap     2.907682    72App    2.961204  
     154Ap     2.965273   155Ap     2.996214   156Ap     3.007048  
     157Ap     3.059717    73App    3.068796    74App    3.085139  
     158Ap     3.112154   159Ap     3.126865   160Ap     3.140932  
      75App    3.150299    76App    3.216215    77App    3.236419  
     161Ap     3.241357    78App    3.271952   162Ap     3.285677  
     163Ap     3.319279   164Ap     3.355880    79App    3.367123  
     165Ap     3.368448    80App    3.378128   166Ap     3.382558  
      81App    3.383359    82App    3.409719   167Ap     3.411712  
      83App    3.438505   168Ap     3.443925   169Ap     3.500414  
     170Ap     3.511415   171Ap     3.549183    84App    3.562649  
      85App    3.604705   172Ap     3.634510   173Ap     3.650263  
      86App    3.658854    87App    3.659122   174Ap     3.659268  
     175Ap     3.659776    88App    3.659780   176Ap     3.660489  
     177Ap     3.667275   178Ap     3.673576    89App    3.677484  
      90App    3.709076   179Ap     3.725287    91App    3.736804  
     180Ap     3.746641   181Ap     3.776886    92App    3.822171  
     182Ap     3.831586   183Ap     3.879089    93App    3.906282  
     184Ap     3.955596    94App    3.983730   185Ap     4.010165  
     186Ap     4.025363    95App    4.026206    96App    4.099975  
     187Ap     4.117845    97App    4.128150   188Ap     4.134821  
     189Ap     4.181703    98App    4.211751   190Ap     4.212113  
      99App    4.259934   100App    4.287725   191Ap     4.289511  
     101App    4.306235   192Ap     4.308435   193Ap     4.316242  
     102App    4.324191   194Ap     4.357946   103App    4.373101  
     195Ap     4.400207   104App    4.428331   196Ap     4.437797  
     105App    4.468777   197Ap     4.511646   198Ap     4.513161  
     106App    4.532234   199Ap     4.551136   200Ap     4.586329  
     201Ap     4.616648   202Ap     4.646159   203Ap     4.663125  
     204Ap     4.687575   205Ap     4.709838   107App    4.749363  
     206Ap     4.800133   207Ap     4.845438   208Ap     4.901643  
     209Ap     4.955978   210Ap     4.996672   211Ap     5.020531  
     212Ap     5.037674   108App    5.056002   109App    5.061452  
     213Ap     5.078771   110App    5.096584   214Ap     5.110654  
     111App    5.125171   112App    5.164834   215Ap     5.197674  
     113App    5.224890   114App    5.283142   216Ap     5.328226  
     217Ap     5.350122   115App    5.351458   218Ap     5.421788  
     219Ap     5.465183   116App    5.479484   117App    5.481404  
     220Ap     5.539406   221Ap     5.579537   118App    5.601199  
     222Ap     5.638881   119App    5.647889   223Ap     5.649107  
     120App    5.693557   224Ap     5.712408   225Ap     5.757764  
     121App    5.830032   226Ap     5.856139   122App    5.880555  
     227Ap     5.904069   123App    5.929121   124App    5.951076  
     228Ap     5.964029   229Ap     6.030437   230Ap     6.073879  
     125App    6.102616   231Ap     6.120662   126App    6.170428  
     232Ap     6.188513   233Ap     6.232835   234Ap     6.255978  
     235Ap     6.403833   236Ap     6.528797   237Ap     6.686365  
     238Ap     6.819264   239Ap     6.902336   240Ap     7.059072  
     241Ap     7.134339   242Ap     7.211146   243Ap     7.248110  
     244Ap     7.405324   245Ap    24.497578   246Ap    24.811883  
     247Ap    34.098363   248Ap    34.160761   249Ap    34.605189  
     127App   35.405771   250Ap    35.409835   251Ap    35.442738  
     252Ap    43.629882   253Ap   118.854529  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49601356209075

   => Energetics <=

    Nuclear Repulsion Energy =            275.1648206556644141
    One-Electron Energy =               -1393.7952956534149962
    Two-Electron Energy =                 578.1344614356597731
    Total Energy =                       -540.4960135620907522



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:   294.3658      Y:    95.9900      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -305.3056      Y:   -99.0164      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.9398      Y:    -3.0264      Z:     0.0000     Total:    11.3507

  Dipole Moment: [D]
     X:   -27.8063      Y:    -7.6923      Z:     0.0000     Total:    28.8506


*** tstop() called on g5 at Tue Mar 12 16:05:52 2019
Module time:
	user time   =      62.73 seconds =       1.05 minutes
	system time =       0.90 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    6048.48 seconds =     100.81 minutes
	system time =     100.06 seconds =       1.67 minutes
	total time  =       2122 seconds =      35.37 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:05:52 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4960135620907522 [Eh]
	 Singles Energy            =      -0.0000000000002674 [Eh]
	 Same-Spin Energy          =      -0.4512940638539943 [Eh]
	 Opposite-Spin Energy      =      -1.1872904177935013 [Eh]
	 Correlation Energy        =      -1.6385844816477628 [Eh]
	 Total Energy              =    -542.1345980437384924 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1504313546179981 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4247485013522014 [Eh]
	 SCS Correlation Energy    =      -1.5751798559704668 [Eh]
	 SCS Total Energy          =    -542.0711934180611706 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:05:57 2019
Module time:
	user time   =      16.10 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6064.59 seconds =     101.08 minutes
	system time =     100.63 seconds =       1.68 minutes
	total time  =       2127 seconds =      35.45 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13459804373849)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045316335824        0.000000000000        0.000000000000
        2     -542.134598043738      -56.025119892606      -56.025119892606

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.6   -56.025120
Molecule: Setting geometry variable R to 4.700000


   ===> 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 g5
*** at Tue Mar 12 16:05:57 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            6.330695642358     2.037677900525     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13792  B =      0.00297  C =      0.00291 [cm^-1]
  Rotational constants: A =   4134.62416  B =     89.09338  C =     87.26386 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797590733E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96835893063451   -3.09684e+01   2.37604e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -156.72393625812109   -1.25756e+02   2.68123e-01 
   @DF-RHF iter   2:  -290.16814268001889   -1.33444e+02   1.56657e-01 DIIS
   @DF-RHF iter   3:  -295.13122521973781   -4.96308e+00   3.35194e-02 DIIS
   @DF-RHF iter   4:  -296.67720338830344   -1.54598e+00   8.08471e-03 DIIS
   @DF-RHF iter   5:  -296.72239296404018   -4.51896e-02   1.62688e-03 DIIS
   @DF-RHF iter   6:  -296.72515049798994   -2.75753e-03   1.17707e-04 DIIS
   @DF-RHF iter   7:  -296.72517916695841   -2.86690e-05   1.95806e-05 DIIS
   @DF-RHF iter   8:  -296.72518016592841   -9.98970e-07   3.26097e-06 DIIS
   @DF-RHF iter   9:  -296.72518020049040   -3.45620e-08   2.46157e-07 DIIS
   @DF-RHF iter  10:  -296.72518020065968   -1.69280e-10   5.48519e-08 DIIS
   @DF-RHF iter  11:  -296.72518020066502   -5.34328e-12   5.41883e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.433566     2Ap    -5.281995     3Ap    -5.281917  
       1App   -5.281914     4Ap    -1.975507     5Ap    -1.975482  
       2App   -1.975478     3App   -1.975396     6Ap    -1.975396  
       7Ap    -0.580969     4App   -0.102586     8Ap    -0.102582  
       9Ap    -0.102441  

    Virtual:                                                              

      10Ap     0.155513    11Ap     0.205546    12Ap     0.237796  
      13Ap     0.290327     5App    0.301585    14Ap     0.305735  
      15Ap     0.362172    16Ap     0.394608    17Ap     0.409327  
       6App    0.462844    18Ap     0.466222    19Ap     0.546011  
      20Ap     0.564781     7App    0.589447    21Ap     0.605329  
      22Ap     0.662022    23Ap     0.670142     8App    0.683681  
      24Ap     0.714590     9App    0.765170    25Ap     0.766717  
      26Ap     0.824254    10App    0.824784    27Ap     0.833498  
      28Ap     0.836816    29Ap     0.849152    11App    0.892724  
      30Ap     0.892725    12App    0.892745    31Ap     0.892755  
      32Ap     0.892891    13App    0.923818    33Ap     0.970805  
      34Ap     0.995866    35Ap     1.055164    36Ap     1.148880  
      37Ap     1.174380    38Ap     1.298456    39Ap     1.347358  
      14App    1.590027    40Ap     1.652536    41Ap     1.725463  
      42Ap     1.756368    43Ap     1.806629    44Ap     1.817119  
      45Ap     1.842685    46Ap     1.924687    15App    2.010645  
      47Ap     2.010981    16App    2.100963    48Ap     2.127315  
      17App    2.130529    49Ap     2.159924    18App    2.216457  
      50Ap     2.242122    19App    2.250773    51Ap     2.278294  
      20App    2.290456    52Ap     2.337492    21App    2.346586  
      53Ap     2.392942    54Ap     2.420144    55Ap     2.427226  
      22App    2.459267    56Ap     2.497060    23App    2.520992  
      57Ap     2.647900    58Ap     2.698143    59Ap     2.720259  
      24App    2.752784    60Ap     2.774208    61Ap     2.906112  
      25App    2.910496    26App    2.921864    62Ap     2.996274  
      63Ap     3.025215    64Ap     3.108051    27App    3.185738  
      65Ap     3.191336    66Ap     3.219954    67Ap     3.280953  
      68Ap     3.314963    69Ap     3.417878    70Ap     3.495105  
      28App    3.515204    71Ap     3.565372    72Ap     3.645667  
      73Ap     3.947177    29App    3.978086    30App    4.001615  
      31App    4.062317    32App    4.106439    33App    4.135947  
      34App    4.173446    35App    4.284374    74Ap     4.310477  
      75Ap     4.339027    36App    4.411366    76Ap     4.418746  
      37App    4.439070    77Ap     4.497878    78Ap     4.664064  
      79Ap     4.819611    80Ap     4.929680    81Ap     5.045931  
      82Ap     5.091488    38App    5.237793    83Ap     5.268084  
      84Ap     5.466954    85Ap     5.888860    86Ap     6.237825  
      87Ap     6.264669    88Ap     6.358534    89Ap     6.394738  
      39App   19.429313    90Ap    19.429593    91Ap    19.438274  
      92Ap    19.498592    93Ap    19.734221    94Ap    26.734421  
      95Ap    26.873711    96Ap    26.972183    97Ap    56.641637  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72518020066502

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3599007289707288
    Two-Electron Energy =                 228.6347205283057065
    Total Energy =                       -296.7251802006650223


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.330695642358     2.037677900525     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13792  B =      0.00297  C =      0.00291 [cm^-1]
  Rotational constants: A =   4134.62416  B =     89.09338  C =     87.26386 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5361571293E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72969230308530   -2.96730e+02   1.26474e-03 
   @DF-RHF iter   1:  -296.74254081458639   -1.28485e-02   1.69558e-04 
   @DF-RHF iter   2:  -296.74365893572241   -1.11812e-03   5.12075e-05 DIIS
   @DF-RHF iter   3:  -296.74380260667130   -1.43671e-04   9.24368e-06 DIIS
   @DF-RHF iter   4:  -296.74380512839883   -2.52173e-06   2.80318e-06 DIIS
   @DF-RHF iter   5:  -296.74380531951505   -1.91116e-07   3.16796e-07 DIIS
   @DF-RHF iter   6:  -296.74380532636309   -6.84804e-09   8.69589e-08 DIIS
   @DF-RHF iter   7:  -296.74380532685444   -4.91355e-10   2.83954e-08 DIIS
   @DF-RHF iter   8:  -296.74380532687752   -2.30784e-11   5.92722e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465271     2Ap    -5.313455     3Ap    -5.313454  
       1App   -5.313454     4Ap    -2.007353     5Ap    -2.007353  
       2App   -2.007352     6Ap    -2.007350     3App   -2.007350  
       7Ap    -0.608179     4App   -0.126526     8Ap    -0.126524  
       9Ap    -0.126507  

    Virtual:                                                              

      10Ap     0.105984    11Ap     0.136320    12Ap     0.161500  
      13Ap     0.182132     5App    0.182183    14Ap     0.193070  
      15Ap     0.193556     6App    0.194073    16Ap     0.209943  
      17Ap     0.218686    18Ap     0.240171     7App    0.248829  
      19Ap     0.262778     8App    0.270814    20Ap     0.272667  
      21Ap     0.288365    22Ap     0.297769    23Ap     0.301589  
       9App    0.316255    10App    0.319575    24Ap     0.331467  
      11App    0.342349    25Ap     0.344103    12App    0.346203  
      26Ap     0.346348    27Ap     0.349684    28Ap     0.362059  
      29Ap     0.365780    30Ap     0.377874    13App    0.390104  
      31Ap     0.401844    14App    0.404284    32Ap     0.406253  
      15App    0.413835    33Ap     0.424291    34Ap     0.440745  
      16App    0.443165    35Ap     0.444226    36Ap     0.460777  
      17App    0.472065    37Ap     0.474293    38Ap     0.477499  
      39Ap     0.483991    18App    0.508296    40Ap     0.515489  
      19App    0.526444    41Ap     0.527446    42Ap     0.540833  
      43Ap     0.542629    20App    0.546071    21App    0.548339  
      44Ap     0.557755    22App    0.565358    45Ap     0.572857  
      46Ap     0.588405    47Ap     0.590777    48Ap     0.619570  
      49Ap     0.628791    50Ap     0.636607    23App    0.638180  
      51Ap     0.648015    24App    0.656738    52Ap     0.663181  
      53Ap     0.677853    54Ap     0.694057    25App    0.704584  
      55Ap     0.709287    26App    0.710775    56Ap     0.716922  
      27App    0.717450    57Ap     0.727333    28App    0.729099  
      29App    0.734524    58Ap     0.736553    59Ap     0.742678  
      30App    0.757264    60Ap     0.764485    31App    0.780210  
      61Ap     0.781971    62Ap     0.790847    63Ap     0.807955  
      64Ap     0.816012    65Ap     0.835026    66Ap     0.850789  
      32App    0.856604    67Ap     0.865612    68Ap     0.870801  
      33App    0.893632    34App    0.914794    69Ap     0.921205  
      70Ap     0.944737    71Ap     0.954191    35App    0.981174  
      72Ap     0.987975    73Ap     0.999409    74Ap     1.023442  
      75Ap     1.040156    76Ap     1.082336    77Ap     1.097767  
      78Ap     1.109697    36App    1.118583    79Ap     1.182350  
      80Ap     1.229312    81Ap     1.295721    37App    1.311828  
      82Ap     1.338903    38App    1.371477    83Ap     1.374992  
      84Ap     1.386410    39App    1.386686    85Ap     1.386689  
      40App    1.386700    41App    1.387058    86Ap     1.388736  
      87Ap     1.395461    42App    1.402007    88Ap     1.403834  
      89Ap     1.421069    43App    1.447582    90Ap     1.451560  
      91Ap     1.460812    44App    1.476687    92Ap     1.478362  
      45App    1.482596    93Ap     1.500334    46App    1.515827  
      94Ap     1.518868    95Ap     1.563032    96Ap     1.565487  
      47App    1.575497    97Ap     1.583785    48App    1.602556  
      98Ap     1.616634    99Ap     1.629948   100Ap     1.639978  
      49App    1.640269    50App    1.664962   101Ap     1.675022  
     102Ap     1.680070   103Ap     1.692589    51App    1.695080  
      52App    1.696712   104Ap     1.703061   105Ap     1.707882  
     106Ap     1.727310    53App    1.739729   107Ap     1.765516  
     108Ap     1.770205    54App    1.785762   109Ap     1.800651  
     110Ap     1.815549   111Ap     1.841361   112Ap     1.870013  
      55App    1.877523   113Ap     1.878300   114Ap     1.898040  
      56App    1.923351   115Ap     1.931716    57App    2.010830  
     116Ap     2.012188    58App    2.028540   117Ap     2.028769  
      59App    2.035908   118Ap     2.043025   119Ap     2.060749  
     120Ap     2.066403   121Ap     2.129156    60App    2.144810  
     122Ap     2.149566   123Ap     2.206621    61App    2.212758  
     124Ap     2.240235    62App    2.247042   125Ap     2.358670  
     126Ap     2.388215    63App    2.447297   127Ap     2.452393  
      64App    2.462561   128Ap     2.484921   129Ap     2.539999  
     130Ap     2.570938   131Ap     2.583877    65App    2.668359  
     132Ap     2.679348    66App    2.749615   133Ap     2.776411  
     134Ap     2.855629   135Ap     2.934854   136Ap     2.960703  
     137Ap     3.119355   138Ap     3.168759   139Ap     3.178709  
     140Ap     3.296901   141Ap     3.324411   142Ap     3.530804  
     143Ap     3.578286    67App    3.702133   144Ap     3.727092  
      68App    3.748671   145Ap     3.748672    69App    3.748675  
     146Ap     3.748775    70App    3.748818   147Ap     3.749788  
     148Ap     3.756319    71App    3.778354    72App    3.822234  
      73App    3.896099   149Ap     3.911023    74App    3.916513  
      75App    3.932728    76App    3.956192   150Ap     3.976000  
      77App    3.999528   151Ap     4.010306    78App    4.092349  
     152Ap     4.096315    79App    4.100002   153Ap     4.119082  
     154Ap     4.134812   155Ap     4.198004   156Ap     4.219776  
      80App    4.249948   157Ap     4.269379   158Ap     4.296893  
      81App    4.311571   159Ap     4.316488   160Ap     4.384778  
      82App    4.392578    83App    4.433429   161Ap     4.441718  
      84App    4.461243   162Ap     4.477002   163Ap     4.517015  
      85App    4.550035   164Ap     4.558125   165Ap     4.616721  
     166Ap     4.647843    86App    4.658752    87App    4.663703  
     167Ap     4.667300    88App    4.691171   168Ap     4.713640  
      89App    4.722238   169Ap     4.736219    90App    4.757721  
      91App    4.766442   170Ap     4.775530   171Ap     4.793579  
     172Ap     4.811613   173Ap     4.849300    92App    4.854308  
     174Ap     4.862182    93App    4.862691    94App    4.897384  
      95App    4.904900   175Ap     4.910877    96App    4.924345  
     176Ap     4.925053   177Ap     4.933322    97App    4.943518  
     178Ap     4.946226    98App    4.948840   179Ap     4.960920  
      99App    4.983973   180Ap     4.997203   181Ap     5.030776  
     182Ap     5.046470   183Ap     5.081088   100App    5.086565  
     184Ap     5.100621   101App    5.114775   185Ap     5.155946  
     186Ap     5.184466   102App    5.190353   187Ap     5.248305  
     188Ap     5.253061   103App    5.299333   189Ap     5.305965  
     190Ap     5.341620   191Ap     5.382903   192Ap     5.453078  
     193Ap     5.477526   104App    5.509005   194Ap     5.509459  
     195Ap     5.555434   196Ap     5.577093   197Ap     5.625955  
     198Ap     5.695513   199Ap     5.801849   200Ap     5.852784  
     201Ap     5.876887   202Ap     5.935243   203Ap     5.948627  
     105App    5.995236   204Ap     6.084202   106App    6.108881  
     205Ap     6.220609   206Ap     6.231702   107App    6.251689  
     108App    6.335834   207Ap     6.372061   109App    6.392019  
     110App    6.472807   208Ap     6.492255   111App    6.495608  
     112App    6.534977   209Ap     6.573181   113App    6.620259  
     210Ap     6.641153   114App    6.776733   211Ap     6.782256  
     115App    6.813970   212Ap     6.814295   213Ap     6.954059  
     214Ap     6.995000   116App    7.081547   215Ap     7.137486  
     216Ap     7.156718   117App    7.223475   118App    7.317000  
     217Ap     7.325424   119App    7.360222   120App    7.403495  
     121App    7.437181   122App    7.442590   218Ap     7.479022  
     123App    7.538739   124App    7.586566   219Ap     7.615525  
     220Ap     7.692717   125App    7.770367   221Ap     7.857577  
     126App    7.918355   222Ap     7.945625   223Ap     7.977785  
     224Ap     8.075149   225Ap     8.120308   226Ap     8.193938  
     227Ap     8.354493   228Ap     8.394993   229Ap     8.704261  
     230Ap     8.742054   231Ap     8.850236   232Ap     8.873763  
     233Ap     8.954025   234Ap     9.453473   235Ap     9.487421  
     236Ap     9.532165   237Ap     9.606402   238Ap     9.828414  
     239Ap     9.855328   240Ap    11.502651   241Ap    11.690291  
     242Ap    14.961949   243Ap    15.009725   244Ap    15.366720  
     127App   35.495127   245Ap    35.498877   246Ap    35.530191  
     247Ap    43.718041   248Ap    67.390066   249Ap    67.581203  
     250Ap    94.711059   251Ap    94.786254   252Ap    95.247499  
     253Ap   118.943844  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74380532687752

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6273461884693461
    Two-Electron Energy =                 227.8835408615918254
    Total Energy =                       -296.7438053268775207



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:   299.0820      Y:    96.2663      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -311.0479      Y:  -100.1177      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.9659      Y:    -3.8514      Z:     0.0000     Total:    12.5704

  Dipole Moment: [D]
     X:   -30.4142      Y:    -9.7892      Z:     0.0000     Total:    31.9507


*** tstop() called on g5 at Tue Mar 12 16:06:16 2019
Module time:
	user time   =      55.97 seconds =       0.93 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    6121.30 seconds =     102.02 minutes
	system time =     101.19 seconds =       1.69 minutes
	total time  =       2146 seconds =      35.77 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:06:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7438053268775207 [Eh]
	 Singles Energy            =      -0.0000000000000568 [Eh]
	 Same-Spin Energy          =      -0.2115826040390979 [Eh]
	 Opposite-Spin Energy      =      -0.3800262787888324 [Eh]
	 Correlation Energy        =      -0.5916088828279871 [Eh]
	 Total Energy              =    -297.3354142097055046 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705275346796993 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4560315345465989 [Eh]
	 SCS Correlation Energy    =      -0.5265590692263550 [Eh]
	 SCS Total Energy          =    -297.2703643961039006 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:06:20 2019
Module time:
	user time   =      11.77 seconds =       0.20 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6133.07 seconds =     102.22 minutes
	system time =     101.62 seconds =       1.69 minutes
	total time  =       2150 seconds =      35.83 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33541420970550)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:06:20 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.330695642358     2.037677900525     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13792  B =      0.00297  C =      0.00291 [cm^-1]
  Rotational constants: A =   4134.62416  B =     89.09338  C =     87.26386 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797590733E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127537036693   -2.41091e+02   8.26424e-02 
   @DF-RHF iter   1:  -243.22959533514097   -2.13832e+00   1.03470e-02 
   @DF-RHF iter   2:  -243.36106765378568   -1.31472e-01   4.24448e-03 DIIS
   @DF-RHF iter   3:  -243.38496576122805   -2.38981e-02   1.01176e-03 DIIS
   @DF-RHF iter   4:  -243.38723384692742   -2.26809e-03   2.57508e-04 DIIS
   @DF-RHF iter   5:  -243.38738400919667   -1.50162e-04   9.28281e-05 DIIS
   @DF-RHF iter   6:  -243.38740897982206   -2.49706e-05   2.09079e-05 DIIS
   @DF-RHF iter   7:  -243.38741023012250   -1.25030e-06   5.96248e-06 DIIS
   @DF-RHF iter   8:  -243.38741031878899   -8.86665e-08   1.54269e-06 DIIS
   @DF-RHF iter   9:  -243.38741032543601   -6.64701e-09   4.28292e-07 DIIS
   @DF-RHF iter  10:  -243.38741032601891   -5.82901e-10   1.55621e-07 DIIS
   @DF-RHF iter  11:  -243.38741032608468   -6.57678e-11   4.43404e-08 DIIS
   @DF-RHF iter  12:  -243.38741032609124   -6.56541e-12   1.71309e-08 DIIS
   @DF-RHF iter  13:  -243.38741032609209   -8.52651e-13   5.90582e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.015014     5App    0.006777    18Ap     0.020995  
      19Ap     0.028503    20Ap     0.051721    21Ap     0.076373  
      22Ap     0.086087    23Ap     0.115088     6App    0.116607  
      24Ap     0.120458    25Ap     0.174182     7App    0.175688  
      26Ap     0.177390    27Ap     0.184175    28Ap     0.223306  
      29Ap     0.314078    30Ap     0.324839    31Ap     0.368695  
       8App    0.470427    32Ap     0.496710    33Ap     0.519201  
       9App    0.533818    34Ap     0.545045    35Ap     0.564786  
      36Ap     0.574741    37Ap     0.696926    38Ap     0.701353  
      10App    0.723508    39Ap     0.724425    40Ap     0.742663  
      41Ap     0.775767    42Ap     0.787040    11App    0.817742  
      12App    0.839295    43Ap     0.859792    44Ap     0.881840  
      45Ap     0.904332    13App    0.927059    46Ap     0.935354  
      47Ap     0.945492    48Ap     0.992069    14App    0.992455  
      49Ap     0.992516    15App    0.993982    50Ap     0.993985  
      51Ap     1.094980    16App    1.095159    52Ap     1.097021  
      53Ap     1.101637    54Ap     1.121527    55Ap     1.195005  
      17App    1.219654    18App    1.288362    56Ap     1.296766  
      19App    1.300196    20App    1.378067    21App    1.397810  
      57Ap     1.404491    58Ap     1.433824    59Ap     1.514951  
      22App    1.618360    23App    1.666594    60Ap     1.743743  
      61Ap     1.785301    24App    1.849555    62Ap     1.882334  
      25App    1.891279    63Ap     1.927337    26App    1.939906  
      64Ap     1.951716    65Ap     1.975884    66Ap     2.001038  
      67Ap     2.012900    27App    2.066012    68Ap     2.093272  
      69Ap     2.106258    70Ap     2.164373    71Ap     2.269491  
      72Ap     2.330577    73Ap     2.414982    28App    2.423634  
      74Ap     2.430801    75Ap     2.500531    76Ap     2.561513  
      29App    2.595255    77Ap     2.629907    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801506  
      33App    2.927552    34App    2.972886    79Ap     3.067593  
      35App    3.115647    80Ap     3.138234    81Ap     3.164600  
      82Ap     3.182231    83Ap     3.257738    84Ap     3.338017  
      85Ap     3.386479    86Ap     3.419381    87Ap     3.808543  
      88Ap     3.872693    36App    7.744186    89Ap     7.744238  
      90Ap     7.747595    91Ap     9.160482    92Ap    10.175764  
      37App   10.175819    93Ap    10.175837    38App   10.176114  
      94Ap    10.176115    39App   53.958628    95Ap    53.959056  
      96Ap    53.973610    97Ap   128.344938  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741032609209

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388051674376356
    Two-Electron Energy =                 266.1083629570181870
    Total Energy =                       -243.3874103260920947


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.330695642358     2.037677900525     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13792  B =      0.00297  C =      0.00291 [cm^-1]
  Rotational constants: A =   4134.62416  B =     89.09338  C =     87.26386 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5361571293E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52219632117476   -2.43522e+02   1.33555e-02 
   @DF-RHF iter   1:  -243.66289536426109   -1.40699e-01   4.22416e-04 
   @DF-RHF iter   2:  -243.66383142744465   -9.36063e-04   7.48477e-05 DIIS
   @DF-RHF iter   3:  -243.66389513324285   -6.37058e-05   2.75843e-05 DIIS
   @DF-RHF iter   4:  -243.66390460096500   -9.46772e-06   7.09498e-06 DIIS
   @DF-RHF iter   5:  -243.66390556295096   -9.61986e-07   1.83199e-06 DIIS
   @DF-RHF iter   6:  -243.66390561471081   -5.17599e-08   6.80374e-07 DIIS
   @DF-RHF iter   7:  -243.66390562342028   -8.70946e-09   1.36003e-07 DIIS
   @DF-RHF iter   8:  -243.66390562376392   -3.43647e-10   5.52964e-08 DIIS
   @DF-RHF iter   9:  -243.66390562382168   -5.77529e-11   1.33719e-08 DIIS
   @DF-RHF iter  10:  -243.66390562382696   -5.28644e-12   5.25790e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787254  
       4Ap   -11.595721     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387148     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.085070    18Ap    -0.058790    19Ap    -0.051475  
      20Ap    -0.031018     5App   -0.030868    21Ap    -0.022278  
       6App   -0.012120    22Ap    -0.010845    23Ap    -0.007961  
      24Ap    -0.001101     7App    0.017488    25Ap     0.020583  
      26Ap     0.038697     8App    0.047525    27Ap     0.048194  
      28Ap     0.059833     9App    0.061061    29Ap     0.073420  
      10App    0.073852    30Ap     0.094780    31Ap     0.101206  
      11App    0.109138    32Ap     0.117691    12App    0.119362  
      33Ap     0.122964    13App    0.123218    34Ap     0.128342  
      35Ap     0.137206    14App    0.142046    36Ap     0.146350  
      37Ap     0.152944    15App    0.154875    38Ap     0.162610  
      39Ap     0.163220    40Ap     0.169878    41Ap     0.177494  
      16App    0.179280    17App    0.188625    42Ap     0.203101  
      43Ap     0.212714    44Ap     0.220638    45Ap     0.222984  
      18App    0.225196    46Ap     0.238194    47Ap     0.245045  
      19App    0.255958    48Ap     0.256304    49Ap     0.273493  
      20App    0.276621    50Ap     0.277744    51Ap     0.297306  
      21App    0.305121    52Ap     0.315018    53Ap     0.320388  
      22App    0.329325    54Ap     0.330725    23App    0.336254  
      55Ap     0.346457    56Ap     0.353456    57Ap     0.361190  
      58Ap     0.374824    24App    0.379221    59Ap     0.382008  
      60Ap     0.400754    25App    0.408448    61Ap     0.409292  
      62Ap     0.416705    63Ap     0.427433    64Ap     0.430907  
      26App    0.440015    65Ap     0.445942    66Ap     0.457021  
      27App    0.472404    67Ap     0.485064    28App    0.513678  
      68Ap     0.514997    69Ap     0.525773    29App    0.537549  
      30App    0.558735    70Ap     0.560483    71Ap     0.568797  
      31App    0.593959    72Ap     0.600736    32App    0.610586  
      73Ap     0.621664    74Ap     0.627327    33App    0.628837  
      34App    0.633421    75Ap     0.635879    76Ap     0.639756  
      77Ap     0.646481    78Ap     0.652122    35App    0.654717  
      79Ap     0.691905    80Ap     0.703767    81Ap     0.713773  
      36App    0.737682    82Ap     0.750274    83Ap     0.758843  
      37App    0.760112    84Ap     0.767790    38App    0.785613  
      85Ap     0.788750    86Ap     0.806779    87Ap     0.820991  
      88Ap     0.859324    89Ap     0.866844    90Ap     0.882818  
      91Ap     0.922957    39App    0.927065    92Ap     0.945507  
      93Ap     0.958634    40App    0.961345    94Ap     0.975762  
      41App    0.980705    95Ap     1.003041    96Ap     1.015219  
      97Ap     1.030744    42App    1.055030    43App    1.065214  
      98Ap     1.070933    44App    1.088817    99Ap     1.105768  
      45App    1.111286   100Ap     1.124519   101Ap     1.135945  
      46App    1.165725   102Ap     1.173483   103Ap     1.198860  
      47App    1.204528   104Ap     1.225796    48App    1.239168  
     105Ap     1.282467    49App    1.285371   106Ap     1.299542  
     107Ap     1.337447   108Ap     1.366538    50App    1.366959  
     109Ap     1.378075   110Ap     1.407200   111Ap     1.435717  
     112Ap     1.460752   113Ap     1.490730    51App    1.504728  
     114Ap     1.514680    52App    1.550616   115Ap     1.568515  
     116Ap     1.598397   117Ap     1.619259   118Ap     1.632843  
      53App    1.639445   119Ap     1.667993    54App    1.678150  
      55App    1.713418   120Ap     1.731196   121Ap     1.845346  
      56App    1.849766    57App    1.873911   122Ap     1.877080  
      58App    1.885768    59App    1.885998   123Ap     1.886414  
     124Ap     1.886788    60App    1.887091   125Ap     1.887104  
      61App    1.891361   126Ap     1.893894   127Ap     1.927183  
     128Ap     1.931865   129Ap     1.943804    62App    1.978795  
     130Ap     1.986171   131Ap     1.990635   132Ap     2.001198  
     133Ap     2.038864   134Ap     2.104552    63App    2.174505  
      64App    2.220823   135Ap     2.221040    65App    2.225994  
     136Ap     2.230164   137Ap     2.238116   138Ap     2.253866  
     139Ap     2.295972   140Ap     2.383477   141Ap     2.406239  
     142Ap     2.446948   143Ap     2.528977    66App    2.547497  
      67App    2.601636   144Ap     2.625672    68App    2.689047  
     145Ap     2.744140   146Ap     2.798201   147Ap     2.825785  
     148Ap     2.876056    69App    2.883707   149Ap     2.907058  
     150Ap     2.927449   151Ap     2.973732    70App    2.991863  
      71App    3.002111   152Ap     3.029431   153Ap     3.043004  
     154Ap     3.054710    72App    3.064285    73App    3.138058  
     155Ap     3.157183    74App    3.157931    75App    3.185964  
     156Ap     3.203184   157Ap     3.233480   158Ap     3.271734  
      76App    3.281121   159Ap     3.283504   160Ap     3.290604  
      77App    3.294481    78App    3.299018    79App    3.325516  
     161Ap     3.330695    80App    3.351693   162Ap     3.362624  
     163Ap     3.417150   164Ap     3.427068   165Ap     3.463003  
      81App    3.486656    82App    3.521596   166Ap     3.548216  
     167Ap     3.565405   168Ap     3.586853    83App    3.589775  
      84App    3.629060   169Ap     3.637931    85App    3.657218  
     170Ap     3.662708   171Ap     3.693059    86App    3.735198  
     172Ap     3.744642   173Ap     3.798846    87App    3.822456  
     174Ap     3.876056    88App    3.901504   175Ap     3.929653  
      89App    3.932278   176Ap     3.942404    90App    4.018337  
     177Ap     4.031861    91App    4.042472   178Ap     4.051310  
     179Ap     4.094004   180Ap     4.103841    92App    4.124371  
     181Ap     4.127952    93App    4.179381   182Ap     4.205160  
      94App    4.206256    95App    4.215318   183Ap     4.225406  
     184Ap     4.234308    96App    4.238963   185Ap     4.271376  
      97App    4.287752   186Ap     4.308536    98App    4.344761  
     187Ap     4.355606    99App    4.386962   188Ap     4.427963  
     189Ap     4.430895   100App    4.453961   190Ap     4.465765  
     191Ap     4.504470   192Ap     4.530513   193Ap     4.561900  
     194Ap     4.576839   195Ap     4.603679   196Ap     4.626675  
     101App    4.670834   197Ap     4.712055   198Ap     4.820985  
     199Ap     4.868096   200Ap     4.917252   201Ap     4.940113  
     202Ap     4.944315   102App    4.965241   103App    4.980863  
     203Ap     4.991644   104App    5.014305   204Ap     5.026758  
     105App    5.040513   106App    5.073704   205Ap     5.109341  
     107App    5.141903   108App    5.201914   206Ap     5.243991  
     109App    5.270735   207Ap     5.270997   208Ap     5.334127  
     209Ap     5.384939   110App    5.393132   111App    5.399229  
     210Ap     5.455959   211Ap     5.496094   112App    5.515817  
     212Ap     5.554938   213Ap     5.565900   113App    5.571037  
     114App    5.610229   214Ap     5.632602   215Ap     5.672992  
     115App    5.744181   216Ap     5.773665   116App    5.795068  
     217Ap     5.818549   117App    5.850860   118App    5.866605  
     218Ap     5.884524   219Ap     5.940667   220Ap     5.985771  
     119App    6.012852   221Ap     6.034107   120App    6.085195  
     222Ap     6.105641   223Ap     6.147876   224Ap     6.170475  
     225Ap     6.316410   226Ap     6.441453   227Ap     6.598796  
     228Ap     6.735183   229Ap     6.813374   230Ap     6.968955  
     231Ap     7.046927   232Ap     7.125037   233Ap     7.161901  
     234Ap     7.318485   121App   10.048576   235Ap    10.053435  
     236Ap    10.090270   122App   10.109542   123App   10.109632  
     237Ap    10.109667   238Ap    10.109870   124App   10.109872  
     239Ap    10.110206   240Ap    10.116848   125App   12.587143  
     241Ap    12.587459   126App   12.593087   242Ap    12.598646  
     243Ap    12.613217   244Ap    16.909355   245Ap    24.411637  
     246Ap    24.734354   247Ap    34.014288   248Ap    34.070862  
     249Ap    34.518303   127App   84.040146   250Ap    84.044549  
     251Ap    84.081395   252Ap    88.084161   253Ap   288.896987  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390562382696

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988592467971102
    Two-Electron Energy =                 266.3919217386427931
    Total Energy =                       -243.6639056238269632



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 16:06:40 2019
Module time:
	user time   =      59.67 seconds =       0.99 minutes
	system time =       0.72 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    6192.77 seconds =     103.21 minutes
	system time =     102.34 seconds =       1.71 minutes
	total time  =       2170 seconds =      36.17 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:06:40 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639056238269632 [Eh]
	 Singles Energy            =      -0.0000000000001103 [Eh]
	 Same-Spin Energy          =      -0.2392704229467347 [Eh]
	 Opposite-Spin Energy      =      -0.8066951236489961 [Eh]
	 Correlation Energy        =      -1.0459655465958411 [Eh]
	 Total Energy              =    -244.7098711704228151 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797568076489116 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680341483787953 [Eh]
	 SCS Correlation Energy    =      -1.0477909560278171 [Eh]
	 SCS Total Energy          =    -244.7116965798547881 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:06:44 2019
Module time:
	user time   =      13.14 seconds =       0.22 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6205.92 seconds =     103.43 minutes
	system time =     102.84 seconds =       1.71 minutes
	total time  =       2174 seconds =      36.23 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70987117042282)

   ==> 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 g5
*** at Tue Mar 12 16:06:44 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            6.330695642358     2.037677900525     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13792  B =      0.00297  C =      0.00291 [cm^-1]
  Rotational constants: A =   4134.62416  B =     89.09338  C =     87.26386 [MHz]
  Nuclear repulsion =  273.953323651707308

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797590733E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41403186928039   -2.88414e+02   2.42899e-01 
   @DF-RHF iter   1:  -419.91276012202826   -1.31499e+02   2.53536e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -411.41116098350602    8.50160e+00   2.12384e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.46639073497460   -9.30552e+01   1.15100e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -433.64312309186613    7.08233e+01   9.00538e-02 DIIS
   @DF-RHF iter   5:  -392.83450939556019    4.08086e+01   1.49317e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -393.51410730034416   -6.79598e-01   1.47820e-01 DIIS
   @DF-RHF iter   7:  -498.40220353143320   -1.04888e+02   9.76073e-02 DIIS
   @DF-RHF iter   8:  -500.29743986458323   -1.89524e+00   9.25517e-02 DIIS
   @DF-RHF iter   9:  -500.74500000348388   -4.47560e-01   9.17147e-02 DIIS
   @DF-RHF iter  10:  -518.27261855574829   -1.75276e+01   7.31214e-02 DIIS
   @DF-RHF iter  11:  -519.96643255222011   -1.69381e+00   6.62732e-02 DIIS
   @DF-RHF iter  12:  -521.55536555203400   -1.58893e+00   6.13914e-02 DIIS
   @DF-RHF iter  13:  -531.17475577301309   -9.61939e+00   4.00323e-02 DIIS
   @DF-RHF iter  14:  -539.01121248045695   -7.83646e+00   1.67730e-02 DIIS
   @DF-RHF iter  15:  -539.21526345467339   -2.04051e-01   1.12424e-02 DIIS
   @DF-RHF iter  16:  -540.09838254880776   -8.83119e-01   7.96469e-03 DIIS
   @DF-RHF iter  17:  -540.17221655202911   -7.38340e-02   3.90264e-03 DIIS
   @DF-RHF iter  18:  -540.19218432910930   -1.99678e-02   1.88039e-03 DIIS
   @DF-RHF iter  19:  -540.19780296778060   -5.61864e-03   5.31092e-04 DIIS
   @DF-RHF iter  20:  -540.19828151967056   -4.78552e-04   1.42426e-04 DIIS
   @DF-RHF iter  21:  -540.19832556273582   -4.40431e-05   1.34364e-05 DIIS
   @DF-RHF iter  22:  -540.19832640986806   -8.47132e-07   4.72377e-06 DIIS
   @DF-RHF iter  23:  -540.19832647331179   -6.34437e-08   1.66680e-06 DIIS
   @DF-RHF iter  24:  -540.19832648235138   -9.03958e-09   5.87521e-07 DIIS
   @DF-RHF iter  25:  -540.19832648311876   -7.67386e-10   1.70736e-07 DIIS
   @DF-RHF iter  26:  -540.19832648321358   -9.48148e-11   4.28170e-08 DIIS
   @DF-RHF iter  27:  -540.19832648321915   -5.57066e-12   1.51915e-08 DIIS
   @DF-RHF iter  28:  -540.19832648322006   -9.09495e-13   3.62224e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.718061     2Ap   -15.708170     3Ap   -15.702738  
       4Ap   -11.518383     5Ap   -11.373444     6Ap    -7.520618  
       7Ap    -5.369353     8Ap    -5.368821     1App   -5.368782  
       9Ap    -2.062876    10Ap    -2.062703     2App   -2.062663  
       3App   -2.062116    11Ap    -2.062115    12Ap    -1.443079  
      13Ap    -1.307736    14Ap    -1.292674    15Ap    -1.057713  
      16Ap    -0.957181    17Ap    -0.897113    18Ap    -0.857460  
      19Ap    -0.785756    20Ap    -0.775830     4App   -0.747990  
      21Ap    -0.721217     5App   -0.669718    22Ap    -0.667713  
      23Ap    -0.652615     6App   -0.543413     7App   -0.511105  
      24Ap    -0.190820    25Ap    -0.188390     8App   -0.188149  

    Virtual:                                                              

      26Ap     0.066602     9App    0.088152    27Ap     0.100106  
      28Ap     0.119591    29Ap     0.141300    30Ap     0.157671  
      10App    0.185212    31Ap     0.189870    32Ap     0.206571  
      33Ap     0.264658    34Ap     0.302744    35Ap     0.397719  
      36Ap     0.405345    37Ap     0.448889    11App    0.546163  
      38Ap     0.575401    39Ap     0.583003    40Ap     0.597460  
      12App    0.614102    41Ap     0.626354    42Ap     0.643892  
      43Ap     0.667063    44Ap     0.735172    45Ap     0.739079  
      13App    0.739896    46Ap     0.769391    47Ap     0.779123  
      14App    0.795400    48Ap     0.803376    49Ap     0.805306  
      15App    0.805716    50Ap     0.807169    16App    0.807170  
      51Ap     0.808759    52Ap     0.818115    53Ap     0.851452  
      54Ap     0.889540    17App    0.896895    18App    0.924241  
      55Ap     0.945435    56Ap     0.970649    19App    1.009440  
      57Ap     1.021632    58Ap     1.022550    59Ap     1.182130  
      60Ap     1.198886    61Ap     1.277782    20App    1.297403  
      21App    1.367533    62Ap     1.379650    22App    1.386688  
      23App    1.461095    24App    1.481230    63Ap     1.488343  
      64Ap     1.513948    65Ap     1.592572    25App    1.690525  
      26App    1.746576    66Ap     1.823626    67Ap     1.871178  
      27App    1.927089    68Ap     1.959276    28App    1.969629  
      69Ap     2.005892    29App    2.023983    70Ap     2.032329  
      71Ap     2.055768    72Ap     2.086711    73Ap     2.090986  
      30App    2.143645    74Ap     2.176639    75Ap     2.188317  
      76Ap     2.244590    77Ap     2.351856    78Ap     2.410566  
      31App    2.500502    79Ap     2.505174    80Ap     2.505964  
      81Ap     2.579606    82Ap     2.642681    32App    2.678977  
      83Ap     2.710994    33App    2.735344    34App    2.767104  
      35App    2.858804    84Ap     2.877039    36App    3.007655  
      37App    3.055969    85Ap     3.144937    38App    3.191353  
      86Ap     3.215984    87Ap     3.246094    88Ap     3.268443  
      89Ap     3.339086    90Ap     3.423831    91Ap     3.468954  
      92Ap     3.500429    93Ap     3.893511    94Ap     3.954241  
      39App   19.342540    95Ap    19.342754    96Ap    19.350905  
      97Ap    56.554584  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.19832648322006

   => Energetics <=

    Nuclear Repulsion Energy =            273.9533236517073078
    One-Electron Energy =               -1391.4702670150468293
    Two-Electron Energy =                 577.3186168801195208
    Total Energy =                       -540.1983264832200575


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.330695642358     2.037677900525     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13792  B =      0.00297  C =      0.00291 [cm^-1]
  Rotational constants: A =   4134.62416  B =     89.09338  C =     87.26386 [MHz]
  Nuclear repulsion =  273.953323651707308

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5361571293E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.33755510867161   -5.40338e+02   1.34165e-02 
   @DF-RHF iter   1:  -540.49217714788961   -1.54622e-01   4.58725e-04 
   @DF-RHF iter   2:  -540.49423262424136   -2.05548e-03   9.38095e-05 DIIS
   @DF-RHF iter   3:  -540.49442103472120   -1.88410e-04   3.63749e-05 DIIS
   @DF-RHF iter   4:  -540.49444407619831   -2.30415e-05   1.05100e-05 DIIS
   @DF-RHF iter   5:  -540.49444738276804   -3.30657e-06   2.47937e-06 DIIS
   @DF-RHF iter   6:  -540.49444752969350   -1.46925e-07   9.35448e-07 DIIS
   @DF-RHF iter   7:  -540.49444755960508   -2.99116e-08   2.02971e-07 DIIS
   @DF-RHF iter   8:  -540.49444756192304   -2.31796e-09   9.34485e-08 DIIS
   @DF-RHF iter   9:  -540.49444756228058   -3.57545e-10   2.11700e-08 DIIS
   @DF-RHF iter  10:  -540.49444756230366   -2.30784e-11   8.60717e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.711552     2Ap   -15.703675     3Ap   -15.696045  
       4Ap   -11.511059     5Ap   -11.364145     6Ap    -7.553403  
       7Ap    -5.401929     8Ap    -5.401418     1App   -5.401377  
       9Ap    -2.095866    10Ap    -2.095690     2App   -2.095644  
       3App   -2.095075    11Ap    -2.095074    12Ap    -1.450880  
      13Ap    -1.316552    14Ap    -1.301984    15Ap    -1.062783  
      16Ap    -0.959262    17Ap    -0.892436    18Ap    -0.852985  
      19Ap    -0.780680    20Ap    -0.770985     4App   -0.744454  
      21Ap    -0.715446    22Ap    -0.695753     5App   -0.666317  
      23Ap    -0.649907     6App   -0.539805     7App   -0.507612  
      24Ap    -0.215105    25Ap    -0.213411     8App   -0.213231  

    Virtual:                                                              

      26Ap    -0.005275    27Ap     0.022617    28Ap     0.038429  
      29Ap     0.064555     9App    0.066484    30Ap     0.066762  
      31Ap     0.080930    10App    0.083199    11App    0.106987  
      32Ap     0.111624    33Ap     0.121516    34Ap     0.127927  
      35Ap     0.131064    12App    0.131661    36Ap     0.139242  
      13App    0.140896    37Ap     0.167882    14App    0.172997  
      38Ap     0.180756    39Ap     0.184758    15App    0.188461  
      40Ap     0.193818    41Ap     0.211391    16App    0.218589  
      42Ap     0.232001    43Ap     0.238814    44Ap     0.243962  
      45Ap     0.250312    17App    0.256171    18App    0.258005  
      46Ap     0.259497    47Ap     0.267071    19App    0.269747  
      20App    0.278124    48Ap     0.280149    49Ap     0.291059  
      50Ap     0.297346    51Ap     0.303097    21App    0.304921  
      52Ap     0.312525    53Ap     0.324435    54Ap     0.328404  
      22App    0.328721    55Ap     0.349293    56Ap     0.354429  
      23App    0.363667    57Ap     0.376865    24App    0.388520  
      58Ap     0.392273    59Ap     0.395576    25App    0.402558  
      60Ap     0.406187    26App    0.414133    61Ap     0.423767  
      62Ap     0.430831    63Ap     0.440647    64Ap     0.450704  
      65Ap     0.451584    27App    0.458022    28App    0.462266  
      66Ap     0.468363    67Ap     0.481808    29App    0.493252  
      68Ap     0.496919    69Ap     0.502081    70Ap     0.507292  
      71Ap     0.510988    30App    0.516838    72Ap     0.529264  
      73Ap     0.539602    31App    0.559844    74Ap     0.562074  
      75Ap     0.592053    32App    0.596694    76Ap     0.602888  
      77Ap     0.608471    33App    0.615589    34App    0.629112  
      78Ap     0.632777    79Ap     0.642257    35App    0.644518  
      80Ap     0.646915    36App    0.651712    81Ap     0.653083  
      82Ap     0.668637    37App    0.691873    83Ap     0.700306  
      84Ap     0.721459    38App    0.729820    85Ap     0.765806  
      86Ap     0.786098    87Ap     0.792811    39App    0.812761  
      88Ap     0.828966    89Ap     0.836005    90Ap     0.843775  
      40App    0.843845    91Ap     0.863478    41App    0.868099  
      92Ap     0.877722    93Ap     0.894292    94Ap     0.917517  
      95Ap     0.944254    96Ap     0.958922    97Ap     0.977346  
      42App    1.006070    98Ap     1.008944    99Ap     1.028708  
      43App    1.040642   100Ap     1.041487   101Ap     1.059428  
      44App    1.066952   102Ap     1.086017   103Ap     1.102347  
     104Ap     1.117868    45App    1.135501    46App    1.145498  
     105Ap     1.152686    47App    1.169823    48App    1.195380  
     106Ap     1.206227   107Ap     1.220730   108Ap     1.250882  
      49App    1.252607   109Ap     1.278007    50App    1.284512  
      51App    1.298724    52App    1.299166   110Ap     1.299285  
     111Ap     1.300000    53App    1.300005   112Ap     1.301621  
     113Ap     1.302747    54App    1.319973   114Ap     1.328549  
      55App    1.365466   115Ap     1.367806   116Ap     1.380273  
     117Ap     1.419610    56App    1.448982   118Ap     1.451571  
     119Ap     1.456388   120Ap     1.492357   121Ap     1.516421  
     122Ap     1.549745   123Ap     1.582350    57App    1.587191  
     124Ap     1.598919    58App    1.608955   125Ap     1.615975  
      59App    1.634266   126Ap     1.649853   127Ap     1.666430  
     128Ap     1.690120   129Ap     1.699649   130Ap     1.710334  
      60App    1.716388   131Ap     1.752817    61App    1.762563  
      62App    1.792923   132Ap     1.807796   133Ap     1.930674  
      63App    1.932971    64App    1.942054   134Ap     1.943020  
      65App    1.948903   135Ap     1.954707   136Ap     1.972558  
      66App    1.972988   137Ap     2.010581   138Ap     2.024086  
      67App    2.063446   139Ap     2.065087   140Ap     2.075012  
     141Ap     2.087682   142Ap     2.122620   143Ap     2.188823  
      68App    2.254534   144Ap     2.328472   145Ap     2.380253  
     146Ap     2.467312   147Ap     2.489700   148Ap     2.530932  
     149Ap     2.613699    69App    2.632039    70App    2.685191  
     150Ap     2.708889    71App    2.771810   151Ap     2.828733  
     152Ap     2.879432   153Ap     2.905867    72App    2.960043  
     154Ap     2.963285   155Ap     2.993931   156Ap     3.005641  
     157Ap     3.058164    73App    3.067685    74App    3.083695  
     158Ap     3.110604   159Ap     3.125298   160Ap     3.139352  
      75App    3.148773    76App    3.215019    77App    3.235223  
     161Ap     3.239825    78App    3.270465   162Ap     3.284209  
     163Ap     3.317680   164Ap     3.354155    79App    3.365666  
     165Ap     3.366934    80App    3.376727   166Ap     3.379513  
      81App    3.381873    82App    3.408189   167Ap     3.410107  
      83App    3.436836   168Ap     3.442222   169Ap     3.498867  
     170Ap     3.509865   171Ap     3.547658    84App    3.561567  
      85App    3.603303   172Ap     3.632901   173Ap     3.648794  
      86App    3.660372    87App    3.660657   174Ap     3.660742  
     175Ap     3.661296    88App    3.661307   176Ap     3.661538  
     177Ap     3.665919   178Ap     3.672635    89App    3.675859  
      90App    3.707785   179Ap     3.723694    91App    3.735566  
     180Ap     3.745202   181Ap     3.775286    92App    3.820693  
     182Ap     3.829883   183Ap     3.877738    93App    3.904852  
     184Ap     3.954341    94App    3.982337   185Ap     4.008867  
     186Ap     4.023976    95App    4.024379    96App    4.098621  
     187Ap     4.116286    97App    4.126640   188Ap     4.133290  
     189Ap     4.179883    98App    4.210234   190Ap     4.210477  
      99App    4.258634   100App    4.286401   191Ap     4.287987  
     101App    4.304617   192Ap     4.306573   193Ap     4.314584  
     102App    4.322562   194Ap     4.356256   103App    4.371591  
     195Ap     4.398236   104App    4.426798   196Ap     4.436373  
     105App    4.467391   197Ap     4.510251   198Ap     4.511654  
     106App    4.531042   199Ap     4.549424   200Ap     4.584883  
     201Ap     4.615053   202Ap     4.644620   203Ap     4.661567  
     204Ap     4.686122   205Ap     4.708364   107App    4.748176  
     206Ap     4.798543   207Ap     4.845064   208Ap     4.900345  
     209Ap     4.954337   210Ap     4.995415   211Ap     5.019280  
     212Ap     5.035494   108App    5.054087   109App    5.060006  
     213Ap     5.077119   110App    5.095183   214Ap     5.109191  
     111App    5.123646   112App    5.162967   215Ap     5.196035  
     113App    5.223479   114App    5.281844   216Ap     5.326613  
     217Ap     5.348827   115App    5.350190   218Ap     5.420101  
     219Ap     5.463865   116App    5.477974   117App    5.479969  
     220Ap     5.538001   221Ap     5.578031   118App    5.599745  
     222Ap     5.637416   119App    5.646773   223Ap     5.647668  
     120App    5.692167   224Ap     5.711145   225Ap     5.756227  
     121App    5.828505   226Ap     5.854610   122App    5.879009  
     227Ap     5.902537   123App    5.927932   124App    5.949624  
     228Ap     5.962709   229Ap     6.028759   230Ap     6.072280  
     125App    6.100968   231Ap     6.118954   126App    6.168928  
     232Ap     6.187036   233Ap     6.231357   234Ap     6.254232  
     235Ap     6.402038   236Ap     6.527257   237Ap     6.684679  
     238Ap     6.817698   239Ap     6.900539   240Ap     7.057369  
     241Ap     7.132678   242Ap     7.209344   243Ap     7.246144  
     244Ap     7.403759   245Ap    24.496029   246Ap    24.810622  
     247Ap    34.096369   248Ap    34.158709   249Ap    34.603070  
     127App   35.407137   250Ap    35.410868   251Ap    35.442097  
     252Ap    43.629934   253Ap   118.855705  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49444756230366

   => Energetics <=

    Nuclear Repulsion Energy =            273.9533236517073078
    One-Electron Energy =               -1391.3524666625303325
    Two-Electron Energy =                 576.9046954485194192
    Total Energy =                       -540.4944475623036624



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:   299.0820      Y:    96.2663      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -310.2374      Y:   -99.3145      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.1554      Y:    -3.0481      Z:     0.0000     Total:    11.5643

  Dipole Moment: [D]
     X:   -28.3541      Y:    -7.7476      Z:     0.0000     Total:    29.3935


*** tstop() called on g5 at Tue Mar 12 16:07:05 2019
Module time:
	user time   =      63.70 seconds =       1.06 minutes
	system time =       0.84 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    6269.65 seconds =     104.49 minutes
	system time =     103.68 seconds =       1.73 minutes
	total time  =       2195 seconds =      36.58 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:07:05 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4944475623036624 [Eh]
	 Singles Energy            =      -0.0000000000002459 [Eh]
	 Same-Spin Energy          =      -0.4512379557994599 [Eh]
	 Opposite-Spin Energy      =      -1.1872023354408534 [Eh]
	 Correlation Energy        =      -1.6384402912405591 [Eh]
	 Total Energy              =    -542.1328878535442755 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1504126519331533 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4246428025290241 [Eh]
	 SCS Correlation Energy    =      -1.5750554544624231 [Eh]
	 SCS Total Energy          =    -542.0695030167661344 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:07:10 2019
Module time:
	user time   =      16.05 seconds =       0.27 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6285.70 seconds =     104.76 minutes
	system time =     104.30 seconds =       1.74 minutes
	total time  =       2200 seconds =      36.67 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13288785354428)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045285380128        0.000000000000        0.000000000000
        2     -542.132887853544      -54.971384291992      -54.971384291992

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.7   -54.971384
Molecule: Setting geometry variable R to 4.800000


   ===> 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 g5
*** at Tue Mar 12 16:07:10 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.430524421983     2.043527238834     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13774  B =      0.00289  C =      0.00283 [cm^-1]
  Rotational constants: A =   4129.40891  B =     86.58187  C =     84.85084 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797854528E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.94165264544442   -3.09417e+01   2.36580e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -156.35806661396634   -1.25416e+02   2.69818e-01 
   @DF-RHF iter   2:  -290.16883024625145   -1.33811e+02   1.55594e-01 DIIS
   @DF-RHF iter   3:  -295.12945074638486   -4.96062e+00   3.35465e-02 DIIS
   @DF-RHF iter   4:  -296.67732873151789   -1.54788e+00   8.14026e-03 DIIS
   @DF-RHF iter   5:  -296.72233981533810   -4.50111e-02   1.65870e-03 DIIS
   @DF-RHF iter   6:  -296.72507880240681   -2.73899e-03   1.14806e-04 DIIS
   @DF-RHF iter   7:  -296.72510495507606   -2.61527e-05   1.97833e-05 DIIS
   @DF-RHF iter   8:  -296.72510579894185   -8.43866e-07   2.98783e-06 DIIS
   @DF-RHF iter   9:  -296.72510582702137   -2.80795e-08   2.13550e-07 DIIS
   @DF-RHF iter  10:  -296.72510582718252   -1.61151e-10   6.67842e-08 DIIS
   @DF-RHF iter  11:  -296.72510582719042   -7.90124e-12   4.53561e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.433388     2Ap    -5.281808     3Ap    -5.281744  
       1App   -5.281741     4Ap    -1.975320     5Ap    -1.975298  
       2App   -1.975296     3App   -1.975228     6Ap    -1.975228  
       7Ap    -0.580833     4App   -0.102456     8Ap    -0.102453  
       9Ap    -0.102341  

    Virtual:                                                              

      10Ap     0.154574    11Ap     0.204562    12Ap     0.236362  
      13Ap     0.289222     5App    0.300865    14Ap     0.304535  
      15Ap     0.360569    16Ap     0.393722    17Ap     0.407873  
       6App    0.461648    18Ap     0.464989    19Ap     0.545030  
      20Ap     0.563788     7App    0.588519    21Ap     0.604275  
      22Ap     0.661104    23Ap     0.669963     8App    0.682468  
      24Ap     0.713314     9App    0.763915    25Ap     0.766004  
      26Ap     0.824449    10App    0.824899    27Ap     0.831774  
      28Ap     0.835278    29Ap     0.847571    11App    0.892861  
      30Ap     0.892861    12App    0.892875    31Ap     0.892881  
      32Ap     0.892958    13App    0.922576    33Ap     0.969091  
      34Ap     0.993304    35Ap     1.053831    36Ap     1.147541  
      37Ap     1.172901    38Ap     1.297291    39Ap     1.346284  
      14App    1.589265    40Ap     1.651601    41Ap     1.724597  
      42Ap     1.754523    43Ap     1.805154    44Ap     1.815718  
      45Ap     1.841452    46Ap     1.923603    15App    2.009770  
      47Ap     2.009831    16App    2.100184    48Ap     2.125958  
      17App    2.128660    49Ap     2.158680    18App    2.215632  
      50Ap     2.241218    19App    2.250004    51Ap     2.276807  
      20App    2.288941    52Ap     2.335997    21App    2.345370  
      53Ap     2.392064    54Ap     2.418752    55Ap     2.425486  
      22App    2.458065    56Ap     2.495962    23App    2.519840  
      57Ap     2.646688    58Ap     2.696996    59Ap     2.718877  
      24App    2.751534    60Ap     2.773138    61Ap     2.904595  
      25App    2.909330    26App    2.920503    62Ap     2.994856  
      63Ap     3.023902    64Ap     3.106687    27App    3.184707  
      65Ap     3.190027    66Ap     3.218682    67Ap     3.279769  
      68Ap     3.313648    69Ap     3.416787    70Ap     3.494070  
      28App    3.514312    71Ap     3.564226    72Ap     3.644527  
      73Ap     3.946101    29App    3.976958    30App    4.000215  
      31App    4.060961    32App    4.105212    33App    4.134955  
      34App    4.171823    35App    4.283099    74Ap     4.309240  
      75Ap     4.337314    36App    4.410062    76Ap     4.417732  
      37App    4.437778    77Ap     4.496588    78Ap     4.662878  
      79Ap     4.818214    80Ap     4.928295    81Ap     5.044832  
      82Ap     5.090160    38App    5.236979    83Ap     5.267214  
      84Ap     5.465702    85Ap     5.887471    86Ap     6.236820  
      87Ap     6.263045    88Ap     6.357253    89Ap     6.393304  
      39App   19.429484    90Ap    19.429677    91Ap    19.436148  
      92Ap    19.497301    93Ap    19.733340    94Ap    26.733070  
      95Ap    26.872549    96Ap    26.970762    97Ap    56.641362  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72510582719042

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3639470075585223
    Two-Electron Energy =                 228.6388411803680754
    Total Energy =                       -296.7251058271904185


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.430524421983     2.043527238834     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13774  B =      0.00289  C =      0.00283 [cm^-1]
  Rotational constants: A =   4129.40891  B =     86.58187  C =     84.85084 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5374264091E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72961358954439   -2.96730e+02   1.26718e-03 
   @DF-RHF iter   1:  -296.74254638440658   -1.29328e-02   1.70323e-04 
   @DF-RHF iter   2:  -296.74367590328933   -1.12952e-03   5.15171e-05 DIIS
   @DF-RHF iter   3:  -296.74382124519332   -1.45342e-04   9.25025e-06 DIIS
   @DF-RHF iter   4:  -296.74382375729954   -2.51211e-06   2.79246e-06 DIIS
   @DF-RHF iter   5:  -296.74382394228741   -1.84988e-07   2.89664e-07 DIIS
   @DF-RHF iter   6:  -296.74382394801762   -5.73021e-09   7.82717e-08 DIIS
   @DF-RHF iter   7:  -296.74382394839949   -3.81874e-10   3.25795e-08 DIIS
   @DF-RHF iter   8:  -296.74382394842712   -2.76259e-11   7.40667e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465331     2Ap    -5.313514     3Ap    -5.313513  
       1App   -5.313513     4Ap    -2.007413     5Ap    -2.007412  
       2App   -2.007411     6Ap    -2.007409     3App   -2.007409  
       7Ap    -0.608223     4App   -0.126565     8Ap    -0.126564  
       9Ap    -0.126549  

    Virtual:                                                              

      10Ap     0.105240    11Ap     0.135630    12Ap     0.160376  
      13Ap     0.181821     5App    0.182060    14Ap     0.192336  
       6App    0.193350    15Ap     0.193428    16Ap     0.208918  
      17Ap     0.217579    18Ap     0.239104     7App    0.247888  
      19Ap     0.261937     8App    0.269795    20Ap     0.271483  
      21Ap     0.287024    22Ap     0.297015    23Ap     0.300366  
       9App    0.315384    10App    0.318777    24Ap     0.329986  
      11App    0.341830    25Ap     0.343851    26Ap     0.344693  
      12App    0.345750    27Ap     0.348491    28Ap     0.360811  
      29Ap     0.364496    30Ap     0.376133    13App    0.387890  
      31Ap     0.400616    14App    0.403330    32Ap     0.404456  
      15App    0.412962    33Ap     0.422701    34Ap     0.438825  
      16App    0.441234    35Ap     0.443163    36Ap     0.459711  
      17App    0.471331    37Ap     0.473327    38Ap     0.476316  
      39Ap     0.482532    18App    0.506847    40Ap     0.514028  
      19App    0.525592    41Ap     0.526287    42Ap     0.539136  
      43Ap     0.541734    20App    0.545287    21App    0.546638  
      44Ap     0.555360    22App    0.563979    45Ap     0.571257  
      46Ap     0.586264    47Ap     0.588220    48Ap     0.615973  
      49Ap     0.627206    50Ap     0.634985    23App    0.637205  
      51Ap     0.646878    24App    0.655682    52Ap     0.662272  
      53Ap     0.676940    54Ap     0.691274    25App    0.703685  
      55Ap     0.708125    26App    0.708851    56Ap     0.715730  
      27App    0.717004    57Ap     0.726111    28App    0.728081  
      29App    0.733387    58Ap     0.735805    59Ap     0.742446  
      30App    0.755950    60Ap     0.763185    31App    0.778870  
      61Ap     0.780402    62Ap     0.788892    63Ap     0.806529  
      64Ap     0.814570    65Ap     0.833309    66Ap     0.849449  
      32App    0.855188    67Ap     0.864761    68Ap     0.869552  
      33App    0.892268    34App    0.912734    69Ap     0.916360  
      70Ap     0.944727    71Ap     0.952771    35App    0.979914  
      72Ap     0.984487    73Ap     0.997882    74Ap     1.022494  
      75Ap     1.037789    76Ap     1.080479    77Ap     1.095056  
      78Ap     1.108129    36App    1.117771    79Ap     1.180867  
      80Ap     1.227479    81Ap     1.294408    37App    1.310798  
      82Ap     1.337744    38App    1.370503    83Ap     1.374102  
      84Ap     1.386368    39App    1.386636    85Ap     1.386637  
      40App    1.386646    41App    1.386886    86Ap     1.388118  
      87Ap     1.393627    42App    1.401141    88Ap     1.401762  
      89Ap     1.419633    43App    1.446603    90Ap     1.450139  
      91Ap     1.458242    44App    1.475354    92Ap     1.476954  
      45App    1.481789    93Ap     1.499136    46App    1.514651  
      94Ap     1.516301    95Ap     1.561693    96Ap     1.563849  
      47App    1.574012    97Ap     1.582521    48App    1.601475  
      98Ap     1.614999    99Ap     1.628093   100Ap     1.638619  
      49App    1.639200    50App    1.663598   101Ap     1.673830  
     102Ap     1.678570   103Ap     1.690662    51App    1.694154  
      52App    1.696129   104Ap     1.702445   105Ap     1.704595  
     106Ap     1.726177    53App    1.738556   107Ap     1.762489  
     108Ap     1.768949    54App    1.784556   109Ap     1.799284  
     110Ap     1.814522   111Ap     1.839736   112Ap     1.868420  
      55App    1.876224   113Ap     1.877080   114Ap     1.896452  
      56App    1.921881   115Ap     1.930002    57App    2.009766  
     116Ap     2.011422    58App    2.028316   117Ap     2.028567  
      59App    2.035342   118Ap     2.042512   119Ap     2.059587  
     120Ap     2.064180   121Ap     2.128099    60App    2.143746  
     122Ap     2.147887   123Ap     2.205526    61App    2.211303  
     124Ap     2.238846    62App    2.245682   125Ap     2.357391  
     126Ap     2.386328    63App    2.446161   127Ap     2.450900  
      64App    2.461122   128Ap     2.483709   129Ap     2.538825  
     130Ap     2.569639   131Ap     2.582797    65App    2.667116  
     132Ap     2.678110    66App    2.748461   133Ap     2.775020  
     134Ap     2.854301   135Ap     2.933431   136Ap     2.959164  
     137Ap     3.118078   138Ap     3.167228   139Ap     3.177502  
     140Ap     3.295498   141Ap     3.322664   142Ap     3.529166  
     143Ap     3.576952    67App    3.701346   144Ap     3.725698  
      68App    3.748614   145Ap     3.748614    69App    3.748616  
     146Ap     3.748681    70App    3.748711   147Ap     3.749398  
     148Ap     3.754421    71App    3.777492    72App    3.821317  
      73App    3.894794   149Ap     3.909999    74App    3.915479  
      75App    3.931800    76App    3.954572   150Ap     3.974866  
      77App    3.998204   151Ap     4.009450    78App    4.091383  
     152Ap     4.094648    79App    4.099254   153Ap     4.118108  
     154Ap     4.133459   155Ap     4.196403   156Ap     4.218235  
      80App    4.249032   157Ap     4.268088   158Ap     4.295902  
      81App    4.310455   159Ap     4.315530   160Ap     4.383499  
      82App    4.391421    83App    4.432357   161Ap     4.440325  
      84App    4.460150   162Ap     4.476089   163Ap     4.515862  
      85App    4.548968   164Ap     4.556506   165Ap     4.615275  
     166Ap     4.646346    86App    4.657514    87App    4.662730  
     167Ap     4.666136    88App    4.689933   168Ap     4.712033  
      89App    4.721238   169Ap     4.734949    90App    4.756310  
      91App    4.765324   170Ap     4.774433   171Ap     4.792482  
     172Ap     4.810677   173Ap     4.848255    92App    4.853218  
     174Ap     4.860816    93App    4.861659    94App    4.895937  
      95App    4.903753   175Ap     4.909574    96App    4.923020  
     176Ap     4.923773   177Ap     4.931916    97App    4.942514  
     178Ap     4.944786    98App    4.947337   179Ap     4.959168  
      99App    4.982888   180Ap     4.996111   181Ap     5.029738  
     182Ap     5.045113   183Ap     5.079438   100App    5.085637  
     184Ap     5.098583   101App    5.113492   185Ap     5.154974  
     186Ap     5.182828   102App    5.189167   187Ap     5.247335  
     188Ap     5.251948   103App    5.298235   189Ap     5.304506  
     190Ap     5.340205   191Ap     5.381434   192Ap     5.451872  
     193Ap     5.476192   194Ap     5.508084   104App    5.508111  
     195Ap     5.554316   196Ap     5.575538   197Ap     5.624567  
     198Ap     5.694430   199Ap     5.800623   200Ap     5.851473  
     201Ap     5.875631   202Ap     5.933328   203Ap     5.947457  
     105App    5.994339   204Ap     6.082560   106App    6.107918  
     205Ap     6.219601   206Ap     6.230374   107App    6.250632  
     108App    6.334656   207Ap     6.370842   109App    6.390795  
     110App    6.471265   208Ap     6.491021   111App    6.494617  
     112App    6.533670   209Ap     6.571787   113App    6.618879  
     210Ap     6.640044   114App    6.775399   211Ap     6.780880  
     115App    6.812763   212Ap     6.813255   213Ap     6.952883  
     214Ap     6.993790   116App    7.080519   215Ap     7.136357  
     216Ap     7.155439   117App    7.222220   118App    7.315743  
     217Ap     7.324183   119App    7.359012   120App    7.402281  
     121App    7.435829   122App    7.441225   218Ap     7.477825  
     123App    7.537450   124App    7.585242   219Ap     7.614240  
     220Ap     7.691475   125App    7.769184   221Ap     7.856262  
     126App    7.917575   222Ap     7.944172   223Ap     7.976774  
     224Ap     8.073785   225Ap     8.119106   226Ap     8.192288  
     227Ap     8.353165   228Ap     8.393587   229Ap     8.702761  
     230Ap     8.740944   231Ap     8.848476   232Ap     8.872573  
     233Ap     8.952356   234Ap     9.452353   235Ap     9.485679  
     236Ap     9.530840   237Ap     9.605013   238Ap     9.826849  
     239Ap     9.854013   240Ap    11.501781   241Ap    11.689061  
     242Ap    14.960652   243Ap    15.008009   244Ap    15.365200  
     127App   35.494915   245Ap    35.498298   246Ap    35.527745  
     247Ap    43.716589   248Ap    67.388833   249Ap    67.580204  
     250Ap    94.709393   251Ap    94.784438   252Ap    95.245668  
     253Ap   118.943427  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74382394842712

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6259916042068880
    Two-Electron Energy =                 227.8821676557797673
    Total Energy =                       -296.7438239484271207



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:   303.7983      Y:    96.5427      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -315.9528      Y:  -100.4051      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.1545      Y:    -3.8624      Z:     0.0000     Total:    12.7535

  Dipole Moment: [D]
     X:   -30.8937      Y:    -9.8173      Z:     0.0000     Total:    32.4161


*** tstop() called on g5 at Tue Mar 12 16:07:30 2019
Module time:
	user time   =      56.83 seconds =       0.95 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    6343.26 seconds =     105.72 minutes
	system time =     104.90 seconds =       1.75 minutes
	total time  =       2220 seconds =      37.00 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:07:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7438239484271207 [Eh]
	 Singles Energy            =      -0.0000000000001691 [Eh]
	 Same-Spin Energy          =      -0.2115712995774302 [Eh]
	 Opposite-Spin Energy      =      -0.3799970829453310 [Eh]
	 Correlation Energy        =      -0.5915683825229302 [Eh]
	 Total Energy              =    -297.3353923309500715 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705237665258100 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4559964995343971 [Eh]
	 SCS Correlation Energy    =      -0.5265202660603763 [Eh]
	 SCS Total Energy          =    -297.2703442144875225 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:07:33 2019
Module time:
	user time   =      12.19 seconds =       0.20 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    6355.45 seconds =     105.92 minutes
	system time =     105.31 seconds =       1.76 minutes
	total time  =       2223 seconds =      37.05 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33539233095007)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:07:33 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.430524421983     2.043527238834     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13774  B =      0.00289  C =      0.00283 [cm^-1]
  Rotational constants: A =   4129.40891  B =     86.58187  C =     84.85084 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797854528E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127076338322   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959526318203   -2.13832e+00   1.06027e-02 
   @DF-RHF iter   2:  -243.36106751686160   -1.31472e-01   4.27378e-03 DIIS
   @DF-RHF iter   3:  -243.38496560485720   -2.38981e-02   1.01176e-03 DIIS
   @DF-RHF iter   4:  -243.38723368629024   -2.26808e-03   2.57507e-04 DIIS
   @DF-RHF iter   5:  -243.38738384770747   -1.50161e-04   9.28279e-05 DIIS
   @DF-RHF iter   6:  -243.38740881825092   -2.49705e-05   2.14875e-05 DIIS
   @DF-RHF iter   7:  -243.38741006854730   -1.25030e-06   5.92160e-06 DIIS
   @DF-RHF iter   8:  -243.38741015721328   -8.86660e-08   1.57442e-06 DIIS
   @DF-RHF iter   9:  -243.38741016386052   -6.64724e-09   4.42878e-07 DIIS
   @DF-RHF iter  10:  -243.38741016444328   -5.82759e-10   1.55621e-07 DIIS
   @DF-RHF iter  11:  -243.38741016450862   -6.53415e-11   4.43405e-08 DIIS
   @DF-RHF iter  12:  -243.38741016451559   -6.96332e-12   1.72509e-08 DIIS
   @DF-RHF iter  13:  -243.38741016451667   -1.08002e-12   5.94657e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.014710     5App    0.006777    18Ap     0.021489  
      19Ap     0.028549    20Ap     0.052313    21Ap     0.076952  
      22Ap     0.086199    23Ap     0.115108     6App    0.116607  
      24Ap     0.120577    25Ap     0.175525     7App    0.176918  
      26Ap     0.177514    27Ap     0.183937    28Ap     0.223129  
      29Ap     0.314042    30Ap     0.324768    31Ap     0.368691  
       8App    0.470427    32Ap     0.496701    33Ap     0.519187  
       9App    0.533818    34Ap     0.545042    35Ap     0.564770  
      36Ap     0.574676    37Ap     0.696924    38Ap     0.701346  
      10App    0.723508    39Ap     0.724414    40Ap     0.742662  
      41Ap     0.775789    42Ap     0.787175    11App    0.817742  
      12App    0.839295    43Ap     0.859995    44Ap     0.882426  
      45Ap     0.904193    13App    0.927059    46Ap     0.935252  
      47Ap     0.945485    48Ap     0.993361    49Ap     0.993755  
      14App    0.993807    15App    0.995260    50Ap     0.995262  
      51Ap     1.096089    16App    1.096438    52Ap     1.097437  
      53Ap     1.101358    54Ap     1.120974    55Ap     1.195001  
      17App    1.219654    18App    1.288362    56Ap     1.296713  
      19App    1.300196    20App    1.378067    21App    1.397810  
      57Ap     1.404471    58Ap     1.433822    59Ap     1.514945  
      22App    1.618360    23App    1.666594    60Ap     1.743736  
      61Ap     1.785241    24App    1.849555    62Ap     1.882330  
      25App    1.891279    63Ap     1.927336    26App    1.939906  
      64Ap     1.951716    65Ap     1.975880    66Ap     2.001008  
      67Ap     2.012895    27App    2.066012    68Ap     2.093271  
      69Ap     2.106253    70Ap     2.164361    71Ap     2.269460  
      72Ap     2.330531    73Ap     2.414855    28App    2.423634  
      74Ap     2.430798    75Ap     2.500429    76Ap     2.561490  
      29App    2.595255    77Ap     2.629812    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801498  
      33App    2.927552    34App    2.972886    79Ap     3.067588  
      35App    3.115647    80Ap     3.138231    81Ap     3.164590  
      82Ap     3.182228    83Ap     3.257654    84Ap     3.337950  
      85Ap     3.386371    86Ap     3.419375    87Ap     3.808529  
      88Ap     3.872673    36App    7.745506    89Ap     7.745522  
      90Ap     7.747920    91Ap     9.161458    92Ap    10.177088  
      93Ap    10.177145    37App   10.177155    38App   10.177436  
      94Ap    10.177437    39App   53.959953    95Ap    53.960238  
      96Ap    53.970991    97Ap   128.345553  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741016451667

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388045331012336
    Two-Electron Energy =                 266.1083624842572135
    Total Energy =                       -243.3874101645166661


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.430524421983     2.043527238834     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13774  B =      0.00289  C =      0.00283 [cm^-1]
  Rotational constants: A =   4129.40891  B =     86.58187  C =     84.85084 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5374264091E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52220591021205   -2.43522e+02   1.33550e-02 
   @DF-RHF iter   1:  -243.66289514782369   -1.40689e-01   4.22402e-04 
   @DF-RHF iter   2:  -243.66383116298846   -9.36015e-04   7.48443e-05 DIIS
   @DF-RHF iter   3:  -243.66389486478579   -6.37018e-05   2.75833e-05 DIIS
   @DF-RHF iter   4:  -243.66390433178577   -9.46700e-06   7.09495e-06 DIIS
   @DF-RHF iter   5:  -243.66390529371466   -9.61929e-07   1.83782e-06 DIIS
   @DF-RHF iter   6:  -243.66390534547534   -5.17607e-08   6.80368e-07 DIIS
   @DF-RHF iter   7:  -243.66390535418412   -8.70878e-09   1.35996e-07 DIIS
   @DF-RHF iter   8:  -243.66390535452899   -3.44869e-10   5.52942e-08 DIIS
   @DF-RHF iter   9:  -243.66390535458618   -5.71845e-11   1.33715e-08 DIIS
   @DF-RHF iter  10:  -243.66390535459146   -5.28644e-12   5.25777e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787254  
       4Ap   -11.595721     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.085038    18Ap    -0.058779    19Ap    -0.051227  
      20Ap    -0.030674     5App   -0.030014    21Ap    -0.022035  
       6App   -0.012192    22Ap    -0.010679    23Ap    -0.007879  
      24Ap    -0.001463     7App    0.017452    25Ap     0.019658  
      26Ap     0.038596     8App    0.047536    27Ap     0.048115  
      28Ap     0.059795     9App    0.061039    29Ap     0.073438  
      10App    0.074246    30Ap     0.094914    31Ap     0.101466  
      11App    0.109736    32Ap     0.117518    12App    0.119733  
      33Ap     0.123402    13App    0.123439    34Ap     0.127370  
      35Ap     0.136772    14App    0.142446    36Ap     0.145847  
      37Ap     0.152793    15App    0.154168    38Ap     0.162338  
      39Ap     0.162953    40Ap     0.169713    41Ap     0.177172  
      16App    0.178831    17App    0.188484    42Ap     0.203121  
      43Ap     0.212147    44Ap     0.220439    45Ap     0.222696  
      18App    0.224842    46Ap     0.237783    47Ap     0.244055  
      19App    0.255816    48Ap     0.255989    49Ap     0.273177  
      20App    0.275773    50Ap     0.277226    51Ap     0.296803  
      21App    0.304863    52Ap     0.314701    53Ap     0.319286  
      22App    0.329285    54Ap     0.329501    23App    0.336103  
      55Ap     0.345888    56Ap     0.351306    57Ap     0.360392  
      58Ap     0.374547    24App    0.378983    59Ap     0.380524  
      60Ap     0.400308    25App    0.407934    61Ap     0.408877  
      62Ap     0.416666    63Ap     0.427205    64Ap     0.430410  
      26App    0.439980    65Ap     0.445599    66Ap     0.457043  
      27App    0.472076    67Ap     0.484964    28App    0.512950  
      68Ap     0.514949    69Ap     0.525770    29App    0.537510  
      30App    0.558512    70Ap     0.560156    71Ap     0.568778  
      31App    0.594814    72Ap     0.600958    32App    0.610378  
      73Ap     0.621594    74Ap     0.628235    33App    0.629609  
      75Ap     0.633830    34App    0.634168    76Ap     0.640593  
      77Ap     0.645936    78Ap     0.653305    35App    0.654640  
      79Ap     0.691617    80Ap     0.703602    81Ap     0.713723  
      36App    0.737674    82Ap     0.749846    83Ap     0.758489  
      37App    0.759919    84Ap     0.767734    38App    0.785495  
      85Ap     0.788322    86Ap     0.806548    87Ap     0.819610  
      88Ap     0.857356    89Ap     0.865548    90Ap     0.882118  
      91Ap     0.921860    39App    0.927062    92Ap     0.944735  
      93Ap     0.957593    40App    0.961302    94Ap     0.975345  
      41App    0.980623    95Ap     1.002764    96Ap     1.014954  
      97Ap     1.030471    42App    1.054993    43App    1.065211  
      98Ap     1.070693    44App    1.088806    99Ap     1.105086  
      45App    1.111190   100Ap     1.124107   101Ap     1.135813  
      46App    1.165556   102Ap     1.173160   103Ap     1.198665  
      47App    1.204499   104Ap     1.224897    48App    1.239042  
     105Ap     1.282339    49App    1.285216   106Ap     1.299327  
     107Ap     1.337268   108Ap     1.366304    50App    1.366785  
     109Ap     1.377940   110Ap     1.406899   111Ap     1.435597  
     112Ap     1.460452   113Ap     1.490633    51App    1.504632  
     114Ap     1.514491    52App    1.550278   115Ap     1.568401  
     116Ap     1.598298   117Ap     1.619153   118Ap     1.632782  
      53App    1.639437   119Ap     1.667620    54App    1.677987  
      55App    1.713336   120Ap     1.731172   121Ap     1.845111  
      56App    1.849754    57App    1.874988   122Ap     1.878139  
      58App    1.886947    59App    1.887304   123Ap     1.887420  
     124Ap     1.887671    60App    1.888365   125Ap     1.888366  
      61App    1.891284   126Ap     1.892849   127Ap     1.924617  
     128Ap     1.931274   129Ap     1.943546    62App    1.978712  
     130Ap     1.985998   131Ap     1.990537   132Ap     2.001222  
     133Ap     2.038636   134Ap     2.104188    63App    2.174486  
      64App    2.221975   135Ap     2.222201    65App    2.226940  
     136Ap     2.231304   137Ap     2.236797   138Ap     2.254630  
     139Ap     2.295760   140Ap     2.383452   141Ap     2.406025  
     142Ap     2.446299   143Ap     2.528788    66App    2.547294  
      67App    2.601607   144Ap     2.625163    68App    2.689028  
     145Ap     2.743146   146Ap     2.798034   147Ap     2.825407  
     148Ap     2.875751    69App    2.883699   149Ap     2.906431  
     150Ap     2.927228   151Ap     2.973598    70App    2.991861  
      71App    3.002043   152Ap     3.029242   153Ap     3.042877  
     154Ap     3.054643    72App    3.064265    73App    3.138036  
     155Ap     3.157074    74App    3.157924    75App    3.185955  
     156Ap     3.203014   157Ap     3.233362   158Ap     3.271430  
      76App    3.281111   159Ap     3.283429   160Ap     3.288954  
      77App    3.294424    78App    3.299017    79App    3.325497  
     161Ap     3.330507    80App    3.351588   162Ap     3.362341  
     163Ap     3.416989   164Ap     3.426893   165Ap     3.462948  
      81App    3.486653    82App    3.521583   166Ap     3.548011  
     167Ap     3.565285   168Ap     3.586800    83App    3.589744  
      84App    3.629032   169Ap     3.637882    85App    3.657196  
     170Ap     3.662698   171Ap     3.692882    86App    3.735196  
     172Ap     3.744405   173Ap     3.798804    87App    3.822440  
     174Ap     3.876026    88App    3.901496   175Ap     3.929622  
      89App    3.932265   176Ap     3.942390    90App    4.018287  
     177Ap     4.031842    91App    4.042466   178Ap     4.051175  
     179Ap     4.093909   180Ap     4.103757    92App    4.124365  
     181Ap     4.127750    93App    4.179363   182Ap     4.205041  
      94App    4.206254    95App    4.215284   183Ap     4.224684  
     184Ap     4.234217    96App    4.238962   185Ap     4.271215  
      97App    4.287727   186Ap     4.308366    98App    4.344670  
     187Ap     4.355559    99App    4.386923   188Ap     4.427935  
     189Ap     4.430741   100App    4.453944   190Ap     4.465546  
     191Ap     4.504415   192Ap     4.530431   193Ap     4.561740  
     194Ap     4.576812   195Ap     4.603643   196Ap     4.626591  
     101App    4.670825   197Ap     4.712002   198Ap     4.820970  
     199Ap     4.867986   200Ap     4.917231   201Ap     4.940009  
     202Ap     4.944188   102App    4.964892   103App    4.980860  
     203Ap     4.991518   104App    5.014251   204Ap     5.026714  
     105App    5.040420   106App    5.073544   205Ap     5.109296  
     107App    5.141882   108App    5.201909   206Ap     5.243770  
     109App    5.270725   207Ap     5.270962   208Ap     5.334048  
     209Ap     5.384866   110App    5.393093   111App    5.399184  
     210Ap     5.455915   211Ap     5.495987   112App    5.515814  
     212Ap     5.554890   213Ap     5.565869   113App    5.571034  
     114App    5.610213   214Ap     5.632564   215Ap     5.672885  
     115App    5.744161   216Ap     5.773512   116App    5.795050  
     217Ap     5.818492   117App    5.850845   118App    5.866602  
     218Ap     5.884442   219Ap     5.940623   220Ap     5.985742  
     119App    6.012851   221Ap     6.033928   120App    6.085185  
     222Ap     6.105540   223Ap     6.147834   224Ap     6.170253  
     225Ap     6.316215   226Ap     6.441426   227Ap     6.598683  
     228Ap     6.735074   229Ap     6.813225   230Ap     6.968919  
     231Ap     7.046819   232Ap     7.124712   233Ap     7.161639  
     234Ap     7.318467   121App   10.049684   235Ap    10.054121  
     236Ap    10.089603   122App   10.110859   123App   10.110957  
     237Ap    10.110978   238Ap    10.111188   124App   10.111191  
     239Ap    10.111317   240Ap    10.116360   125App   12.588336  
     241Ap    12.588655   126App   12.593919   242Ap    12.599544  
     243Ap    12.613493   244Ap    16.909281   245Ap    24.411592  
     246Ap    24.734233   247Ap    34.013716   248Ap    34.070471  
     249Ap    34.517774   127App   84.041296   250Ap    84.045260  
     251Ap    84.079884   252Ap    88.083796   253Ap   288.897075  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390535459146

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988613501201371
    Two-Electron Energy =                 266.3919241112013196
    Total Energy =                       -243.6639053545914635



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 16:07:54 2019
Module time:
	user time   =      58.90 seconds =       0.98 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    6414.38 seconds =     106.91 minutes
	system time =     106.07 seconds =       1.77 minutes
	total time  =       2244 seconds =      37.40 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:07:54 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639053545914635 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392696259255518 [Eh]
	 Opposite-Spin Energy      =      -0.8066921015344437 [Eh]
	 Correlation Energy        =      -1.0459617274601056 [Eh]
	 Total Energy              =    -244.7098670820515736 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797565419751839 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680305218413324 [Eh]
	 SCS Correlation Energy    =      -1.0477870638166265 [Eh]
	 SCS Total Energy          =    -244.7116924184080915 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:07:58 2019
Module time:
	user time   =      13.16 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6427.55 seconds =     107.13 minutes
	system time =     106.52 seconds =       1.78 minutes
	total time  =       2248 seconds =      37.47 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70986708205157)

   ==> 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 g5
*** at Tue Mar 12 16:07:58 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.430524421983     2.043527238834     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13774  B =      0.00289  C =      0.00283 [cm^-1]
  Rotational constants: A =   4129.40891  B =     86.58187  C =     84.85084 [MHz]
  Nuclear repulsion =  272.776266654427673

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797854528E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.38928553399762   -2.88389e+02   2.47021e-01 
   @DF-RHF iter   1:  -419.53736028613122   -1.31148e+02   2.49575e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -411.13872637831196    8.39863e+00   2.07106e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.42331560720913   -9.32846e+01   1.15835e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -433.19065190372208    7.12327e+01   9.07788e-02 DIIS
   @DF-RHF iter   5:  -392.37914977307145    4.08115e+01   1.49516e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   6:  -393.02148939811775   -6.42340e-01   1.47085e-01 DIIS
   @DF-RHF iter   7:  -498.24742019943653   -1.05226e+02   9.77888e-02 DIIS
   @DF-RHF iter   8:  -500.08891840521733   -1.84150e+00   9.45716e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   9:  -500.51094749741128   -4.22029e-01   9.09141e-02 DIIS
   @DF-RHF iter  10:  -517.97295456047254   -1.74620e+01   7.41649e-02 DIIS
   @DF-RHF iter  11:  -519.62887211392808   -1.65592e+00   6.82617e-02 DIIS
   @DF-RHF iter  12:  -521.00573803768498   -1.37687e+00   6.27872e-02 DIIS
   @DF-RHF iter  13:  -523.22491492505333   -2.21918e+00   4.98689e-02 DIIS
   @DF-RHF iter  14:  -539.96751059207202   -1.67426e+01   1.05510e-02 DIIS
   @DF-RHF iter  15:  -540.18023298002993   -2.12722e-01   3.64011e-03 DIIS
   @DF-RHF iter  16:  -540.19343911016506   -1.32061e-02   1.20738e-03 DIIS
   @DF-RHF iter  17:  -540.19604469205228   -2.60558e-03   5.73063e-04 DIIS
   @DF-RHF iter  18:  -540.19659180919609   -5.47117e-04   2.00865e-04 DIIS
   @DF-RHF iter  19:  -540.19668376809705   -9.19589e-05   7.94146e-05 DIIS
   @DF-RHF iter  20:  -540.19669544937074   -1.16813e-05   2.05515e-05 DIIS
   @DF-RHF iter  21:  -540.19669662963656   -1.18027e-06   5.87837e-06 DIIS
   @DF-RHF iter  22:  -540.19669673007024   -1.00434e-07   1.48530e-06 DIIS
   @DF-RHF iter  23:  -540.19669673704391   -6.97366e-09   5.17940e-07 DIIS
   @DF-RHF iter  24:  -540.19669673759608   -5.52177e-10   1.18457e-07 DIIS
   @DF-RHF iter  25:  -540.19669673765543   -5.93445e-11   3.32097e-08 DIIS
   @DF-RHF iter  26:  -540.19669673766020   -4.77485e-12   1.02370e-08 DIIS
   @DF-RHF iter  27:  -540.19669673766077   -5.68434e-13   2.83041e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.719287     2Ap   -15.709618     3Ap   -15.704469  
       4Ap   -11.519832     5Ap   -11.374504     6Ap    -7.518692  
       7Ap    -5.367391     8Ap    -5.366914     1App   -5.366880  
       9Ap    -2.060913    10Ap    -2.060757     2App   -2.060722  
       3App   -2.060232    11Ap    -2.060231    12Ap    -1.444508  
      13Ap    -1.309106    14Ap    -1.294199    15Ap    -1.058948  
      16Ap    -0.958551    17Ap    -0.898558    18Ap    -0.858928  
      19Ap    -0.787051    20Ap    -0.777494     4App   -0.749296  
      21Ap    -0.722527     5App   -0.670930    22Ap    -0.665897  
      23Ap    -0.653707     6App   -0.544801     7App   -0.512560  
      24Ap    -0.188991    25Ap    -0.186637     8App   -0.186413  

    Virtual:                                                              

      26Ap     0.065424     9App    0.086764    27Ap     0.098981  
      28Ap     0.117843    29Ap     0.139822    30Ap     0.156321  
      10App    0.184282    31Ap     0.188721    32Ap     0.204912  
      33Ap     0.263231    34Ap     0.301408    35Ap     0.396253  
      36Ap     0.404000    37Ap     0.447553    11App    0.545060  
      38Ap     0.574368    39Ap     0.584372    40Ap     0.596215  
      12App    0.612777    41Ap     0.624991    42Ap     0.642558  
      43Ap     0.665372    44Ap     0.736707    45Ap     0.740844  
      13App    0.741564    46Ap     0.768348    47Ap     0.777972  
      14App    0.794396    48Ap     0.804223    49Ap     0.807070  
      15App    0.807532    50Ap     0.808333    16App    0.808922  
      51Ap     0.808922    52Ap     0.817001    53Ap     0.850223  
      54Ap     0.885829    17App    0.895606    18App    0.922669  
      55Ap     0.943827    56Ap     0.968254    19App    1.008053  
      57Ap     1.020174    58Ap     1.020708    59Ap     1.180706  
      60Ap     1.197466    61Ap     1.276350    20App    1.296204  
      21App    1.366319    62Ap     1.378148    22App    1.384923  
      23App    1.459612    24App    1.479747    63Ap     1.486876  
      64Ap     1.512581    65Ap     1.591376    25App    1.689536  
      26App    1.745285    66Ap     1.822313    67Ap     1.869459  
      27App    1.925865    68Ap     1.958078    28App    1.968369  
      69Ap     2.004636    29App    2.022417    70Ap     2.030958  
      71Ap     2.054460    72Ap     2.085187    73Ap     2.089602  
      30App    2.142430    74Ap     2.175182    75Ap     2.186900  
      76Ap     2.243245    77Ap     2.350389    78Ap     2.409235  
      31App    2.499348    79Ap     2.503730    80Ap     2.504310  
      81Ap     2.578201    82Ap     2.641292    32App    2.677498  
      83Ap     2.709478    33App    2.733913    34App    2.765657  
      35App    2.857467    84Ap     2.875904    36App    3.006310  
      37App    3.054502    85Ap     3.143746    38App    3.190209  
      86Ap     3.214777    87Ap     3.244707    88Ap     3.266820  
      89Ap     3.337597    90Ap     3.422221    91Ap     3.467280  
      92Ap     3.499059    93Ap     3.891966    94Ap     3.952783  
      39App   19.344432    95Ap    19.344565    96Ap    19.350533  
      97Ap    56.556057  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.19669673766077

   => Energetics <=

    Nuclear Repulsion Energy =            272.7762666544276726
    One-Electron Energy =               -1389.1068389516092338
    Two-Electron Energy =                 576.1338755595207886
    Total Energy =                       -540.1966967376607727


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.430524421983     2.043527238834     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13774  B =      0.00289  C =      0.00283 [cm^-1]
  Rotational constants: A =   4129.40891  B =     86.58187  C =     84.85084 [MHz]
  Nuclear repulsion =  272.776266654427673

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5374264091E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.33593611268793   -5.40336e+02   1.34160e-02 
   @DF-RHF iter   1:  -540.49063554001202   -1.54699e-01   4.59042e-04 
   @DF-RHF iter   2:  -540.49271847196303   -2.08293e-03   9.40371e-05 DIIS
   @DF-RHF iter   3:  -540.49291201795143   -1.93546e-04   3.63524e-05 DIIS
   @DF-RHF iter   4:  -540.49293575921502   -2.37413e-05   1.06359e-05 DIIS
   @DF-RHF iter   5:  -540.49293926312896   -3.50391e-06   2.50587e-06 DIIS
   @DF-RHF iter   6:  -540.49293942564816   -1.62519e-07   9.72822e-07 DIIS
   @DF-RHF iter   7:  -540.49293946062426   -3.49761e-08   2.14525e-07 DIIS
   @DF-RHF iter   8:  -540.49293946340401   -2.77976e-09   9.75222e-08 DIIS
   @DF-RHF iter   9:  -540.49293946380510   -4.01087e-10   2.17435e-08 DIIS
   @DF-RHF iter  10:  -540.49293946382875   -2.36469e-11   8.67320e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.712792     2Ap   -15.705127     3Ap   -15.697761  
       4Ap   -11.512512     5Ap   -11.365227     6Ap    -7.551894  
       7Ap    -5.400404     8Ap    -5.399915     1App   -5.399877  
       9Ap    -2.094340    10Ap    -2.094171     2App   -2.094129  
       3App   -2.093584    11Ap    -2.093583    12Ap    -1.452311  
      13Ap    -1.317924    14Ap    -1.303511    15Ap    -1.064027  
      16Ap    -0.960641    17Ap    -0.893875    18Ap    -0.854461  
      19Ap    -0.781986    20Ap    -0.772633     4App   -0.745766  
      21Ap    -0.716771    22Ap    -0.694257     5App   -0.667551  
      23Ap    -0.651025     6App   -0.541198     7App   -0.509071  
      24Ap    -0.213535    25Ap    -0.211942     8App   -0.211777  

    Virtual:                                                              

      26Ap    -0.006235    27Ap     0.021735    28Ap     0.037172  
      29Ap     0.063608     9App    0.065199    30Ap     0.065608  
      31Ap     0.079181    10App    0.082397    11App    0.107261  
      32Ap     0.111144    33Ap     0.120724    34Ap     0.127532  
      35Ap     0.130225    12App    0.130633    36Ap     0.138544  
      13App    0.139720    37Ap     0.166281    14App    0.171572  
      38Ap     0.179519    39Ap     0.183573    15App    0.187352  
      40Ap     0.192794    41Ap     0.210366    16App    0.217756  
      42Ap     0.230907    43Ap     0.237702    44Ap     0.242763  
      45Ap     0.249228    17App    0.256477    18App    0.257231  
      46Ap     0.258368    47Ap     0.267171    19App    0.268867  
      20App    0.276928    48Ap     0.279065    49Ap     0.289470  
      50Ap     0.295419    51Ap     0.301190    21App    0.303494  
      52Ap     0.311153    53Ap     0.322740    54Ap     0.327044  
      22App    0.327597    55Ap     0.348170    56Ap     0.352767  
      23App    0.361700    57Ap     0.375499    24App    0.386881  
      58Ap     0.391459    59Ap     0.394183    25App    0.401494  
      60Ap     0.404756    26App    0.412828    61Ap     0.420867  
      62Ap     0.429252    63Ap     0.438784    64Ap     0.449914  
      65Ap     0.450842    27App    0.456800    28App    0.463049  
      66Ap     0.466266    67Ap     0.480163    29App    0.491239  
      68Ap     0.495383    69Ap     0.500873    70Ap     0.505657  
      71Ap     0.508982    30App    0.515638    72Ap     0.527561  
      73Ap     0.538113    74Ap     0.555978    31App    0.558064  
      75Ap     0.589880    32App    0.594519    76Ap     0.601237  
      77Ap     0.607874    33App    0.614526    34App    0.629538  
      78Ap     0.633808    79Ap     0.640931    35App    0.643798  
      80Ap     0.646609    36App    0.651422    81Ap     0.653246  
      82Ap     0.667205    37App    0.690519    83Ap     0.699170  
      84Ap     0.720101    38App    0.728327    85Ap     0.764716  
      86Ap     0.784759    87Ap     0.791346    39App    0.811668  
      88Ap     0.827002    89Ap     0.834152    40App    0.842263  
      90Ap     0.842614    91Ap     0.862120    41App    0.866659  
      92Ap     0.877198    93Ap     0.891982    94Ap     0.916690  
      95Ap     0.942648    96Ap     0.954714    97Ap     0.974984  
      42App    1.004863    98Ap     1.006374    99Ap     1.026982  
     100Ap     1.038322    43App    1.039349   101Ap     1.057869  
      44App    1.065375   102Ap     1.084249   103Ap     1.100432  
     104Ap     1.115691    45App    1.134204    46App    1.144232  
     105Ap     1.150963    47App    1.168546    48App    1.193906  
     106Ap     1.204666   107Ap     1.219287   108Ap     1.249615  
      49App    1.250988   109Ap     1.277071    50App    1.283210  
      51App    1.300153    52App    1.300540   110Ap     1.300652  
     111Ap     1.301442    53App    1.301456   112Ap     1.301870  
     113Ap     1.302535    54App    1.318536   114Ap     1.323861  
      55App    1.364061   115Ap     1.366200   116Ap     1.378545  
     117Ap     1.418359    56App    1.447503   118Ap     1.449893  
     119Ap     1.455032   120Ap     1.490408   121Ap     1.514808  
     122Ap     1.547827   123Ap     1.580553    57App    1.585799  
     124Ap     1.596953    58App    1.610055   125Ap     1.616644  
      59App    1.632387   126Ap     1.649029   127Ap     1.664706  
     128Ap     1.688262   129Ap     1.698109   130Ap     1.709077  
      60App    1.715241   131Ap     1.751315    61App    1.760861  
      62App    1.791597   132Ap     1.806592   133Ap     1.929352  
      63App    1.931722    64App    1.943212   134Ap     1.944282  
      65App    1.949870   135Ap     1.955334    66App    1.971624  
     136Ap     1.972175   137Ap     2.009246   138Ap     2.022609  
      67App    2.061971   139Ap     2.063694   140Ap     2.073535  
     141Ap     2.086049   142Ap     2.121004   143Ap     2.187001  
      68App    2.253291   144Ap     2.326655   145Ap     2.378659  
     146Ap     2.465878   147Ap     2.488144   148Ap     2.528934  
     149Ap     2.612110    69App    2.630391    70App    2.683714  
     150Ap     2.707036    71App    2.770451   151Ap     2.826518  
     152Ap     2.877957   153Ap     2.904154    72App    2.958916  
     154Ap     2.961444   155Ap     2.991774   156Ap     3.004289  
     157Ap     3.056653    73App    3.066606    74App    3.082301  
     158Ap     3.109109   159Ap     3.123795   160Ap     3.137830  
      75App    3.147302    76App    3.213860    77App    3.234063  
     161Ap     3.238352    78App    3.269031   162Ap     3.282786  
     163Ap     3.316150   164Ap     3.352471    79App    3.364256  
     165Ap     3.365474    80App    3.375369   166Ap     3.376596  
      81App    3.380444    82App    3.406719   167Ap     3.408595  
      83App    3.435233   168Ap     3.440622   169Ap     3.497373  
     170Ap     3.508365   171Ap     3.546184    84App    3.560516  
      85App    3.601950   172Ap     3.631323   173Ap     3.647358  
      86App    3.661853    87App    3.662151   174Ap     3.662195  
     175Ap     3.662603    88App    3.662783   176Ap     3.662791  
     177Ap     3.664924   178Ap     3.671770    89App    3.674296  
      90App    3.706537   179Ap     3.722160    91App    3.734367  
     180Ap     3.743818   181Ap     3.773747    92App    3.819264  
     182Ap     3.828216   183Ap     3.876443    93App    3.903471  
     184Ap     3.953127    94App    3.980993   185Ap     4.007606  
      95App    4.022624   186Ap     4.022638    96App    4.097312  
     187Ap     4.114786    97App    4.125185   188Ap     4.131800  
     189Ap     4.178131    98App    4.208767   190Ap     4.208913  
      99App    4.257376   100App    4.285120   191Ap     4.286510  
     101App    4.303049   192Ap     4.304773   193Ap     4.313056  
     102App    4.321004   194Ap     4.354642   103App    4.370136  
     195Ap     4.396344   104App    4.425326   196Ap     4.434995  
     105App    4.466054   197Ap     4.508905   198Ap     4.510189  
     106App    4.529888   199Ap     4.547786   200Ap     4.583495  
     201Ap     4.613517   202Ap     4.643137   203Ap     4.660068  
     204Ap     4.684721   205Ap     4.706945   107App    4.747025  
     206Ap     4.796999   207Ap     4.844855   208Ap     4.899088  
     209Ap     4.952786   210Ap     4.994196   211Ap     5.018069  
     212Ap     5.033434   108App    5.052223   109App    5.058639  
     213Ap     5.075523   110App    5.093830   214Ap     5.107781  
     111App    5.122178   112App    5.161179   215Ap     5.194460  
     113App    5.222119   114App    5.280587   216Ap     5.325053  
     217Ap     5.347582   115App    5.348963   218Ap     5.418481  
     219Ap     5.462585   116App    5.476514   117App    5.478590  
     220Ap     5.536643   221Ap     5.576586   118App    5.598340  
     222Ap     5.636006   119App    5.645690   223Ap     5.646276  
     120App    5.690824   224Ap     5.709924   225Ap     5.754743  
     121App    5.827033   226Ap     5.853147   122App    5.877523  
     227Ap     5.901061   123App    5.926779   124App    5.948223  
     228Ap     5.961433   229Ap     6.027139   230Ap     6.070738  
     125App    6.099381   231Ap     6.117305   126App    6.167482  
     232Ap     6.185614   233Ap     6.229933   234Ap     6.252567  
     235Ap     6.400328   236Ap     6.525769   237Ap     6.683060  
     238Ap     6.816199   239Ap     6.898833   240Ap     7.055727  
     241Ap     7.131091   242Ap     7.207631   243Ap     7.244298  
     244Ap     7.402253   245Ap    24.494541   246Ap    24.809409  
     247Ap    34.094445   248Ap    34.156745   249Ap    34.601072  
     127App   35.408488   250Ap    35.411852   251Ap    35.441220  
     252Ap    43.630052   253Ap   118.856858  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49293946382875

   => Energetics <=

    Nuclear Repulsion Energy =            272.7762666544276726
    One-Electron Energy =               -1388.9792536974739505
    Two-Electron Energy =                 575.7100475792175303
    Total Energy =                       -540.4929394638287476



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:   303.7982      Y:    96.5427      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -315.1682      Y:   -99.6120      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.3700      Y:    -3.0694      Z:     0.0000     Total:    11.7770

  Dipole Moment: [D]
     X:   -28.8997      Y:    -7.8016      Z:     0.0000     Total:    29.9342


*** tstop() called on g5 at Tue Mar 12 16:08:18 2019
Module time:
	user time   =      62.38 seconds =       1.04 minutes
	system time =       0.85 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    6489.96 seconds =     108.17 minutes
	system time =     107.37 seconds =       1.79 minutes
	total time  =       2268 seconds =      37.80 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:08:18 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4929394638287476 [Eh]
	 Singles Energy            =      -0.0000000000002220 [Eh]
	 Same-Spin Energy          =      -0.4511876604871941 [Eh]
	 Opposite-Spin Energy      =      -1.1871230942487652 [Eh]
	 Correlation Energy        =      -1.6383107547361813 [Eh]
	 Total Energy              =    -542.1312502185649009 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503958868290647 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4245477130985182 [Eh]
	 SCS Correlation Energy    =      -1.5749435999278050 [Eh]
	 SCS Total Energy          =    -542.0678830637565397 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:08:23 2019
Module time:
	user time   =      16.08 seconds =       0.27 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6506.05 seconds =     108.43 minutes
	system time =     107.92 seconds =       1.80 minutes
	total time  =       2273 seconds =      37.88 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13125021856490)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045259413002        0.000000000000        0.000000000000
        2     -542.131250218565      -53.960047403596      -53.960047403596

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.8   -53.960047
Molecule: Setting geometry variable R to 4.900000


   ===> 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 g5
*** at Tue Mar 12 16:08:23 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            6.530353201608     2.049376577143     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13758  B =      0.00281  C =      0.00275 [cm^-1]
  Rotational constants: A =   4124.41440  B =     84.17239  C =     82.53346 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798052827E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96689797393631   -3.09669e+01   2.43182e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -155.94286310130548   -1.24976e+02   2.69616e-01 
   @DF-RHF iter   2:  -290.16845490792929   -1.34226e+02   1.55621e-01 DIIS
   @DF-RHF iter   3:  -295.12626596596766   -4.95781e+00   3.35975e-02 DIIS
   @DF-RHF iter   4:  -296.67750058546864   -1.55123e+00   8.13700e-03 DIIS
   @DF-RHF iter   5:  -296.72229151939354   -4.47909e-02   1.63317e-03 DIIS
   @DF-RHF iter   6:  -296.72501533288010   -2.72381e-03   1.13800e-04 DIIS
   @DF-RHF iter   7:  -296.72503930949665   -2.39766e-05   1.95971e-05 DIIS
   @DF-RHF iter   8:  -296.72504002718534   -7.17689e-07   2.75374e-06 DIIS
   @DF-RHF iter   9:  -296.72504004943113   -2.22458e-08   1.86440e-07 DIIS
   @DF-RHF iter  10:  -296.72504004959296   -1.61833e-10   6.95634e-08 DIIS
   @DF-RHF iter  11:  -296.72504004960172   -8.75389e-12   3.78224e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.433233     2Ap    -5.281645     3Ap    -5.281593  
       1App   -5.281591     4Ap    -1.975157     5Ap    -1.975140  
       2App   -1.975137     3App   -1.975083     6Ap    -1.975083  
       7Ap    -0.580716     4App   -0.102343     8Ap    -0.102341  
       9Ap    -0.102255  

    Virtual:                                                              

      10Ap     0.153660    11Ap     0.203604    12Ap     0.234980  
      13Ap     0.288152     5App    0.300163    14Ap     0.303373  
      15Ap     0.359025    16Ap     0.392859    17Ap     0.406478  
       6App    0.460493    18Ap     0.463797    19Ap     0.544063  
      20Ap     0.562799     7App    0.587615    21Ap     0.603252  
      22Ap     0.660170    23Ap     0.669871     8App    0.681298  
      24Ap     0.712091     9App    0.762707    25Ap     0.765275  
      26Ap     0.824621    10App    0.824998    27Ap     0.830299  
      28Ap     0.833844    29Ap     0.846142    11App    0.892979  
      30Ap     0.892979    12App    0.892988    31Ap     0.892991  
      32Ap     0.893034    13App    0.921378    33Ap     0.967457  
      34Ap     0.991072    35Ap     1.052559    36Ap     1.146268  
      37Ap     1.171501    38Ap     1.296166    39Ap     1.345246  
      14App    1.588522    40Ap     1.650693    41Ap     1.723755  
      42Ap     1.752787    43Ap     1.803738    44Ap     1.814401  
      45Ap     1.840272    46Ap     1.922553    47Ap     2.008721  
      15App    2.008919    16App    2.099427    48Ap     2.124665  
      17App    2.126872    49Ap     2.157484    18App    2.214828  
      50Ap     2.240344    19App    2.249254    51Ap     2.275413  
      20App    2.287481    52Ap     2.334570    21App    2.344198  
      53Ap     2.391213    54Ap     2.417414    55Ap     2.423826  
      22App    2.456908    56Ap     2.494905    23App    2.518732  
      57Ap     2.645518    58Ap     2.695887    59Ap     2.717555  
      24App    2.750329    60Ap     2.772104    61Ap     2.903165  
      25App    2.908204    26App    2.919194    62Ap     2.993510  
      63Ap     3.022650    64Ap     3.105408    27App    3.183708  
      65Ap     3.188783    66Ap     3.217458    67Ap     3.278627  
      68Ap     3.312391    69Ap     3.415732    70Ap     3.493069  
      28App    3.513444    71Ap     3.563121    72Ap     3.643432  
      73Ap     3.945060    29App    3.975864    30App    3.998876  
      31App    4.059655    32App    4.104029    33App    4.133994  
      34App    4.170270    35App    4.281869    74Ap     4.308051  
      75Ap     4.335684    36App    4.408807    76Ap     4.416753  
      37App    4.436534    77Ap     4.495351    78Ap     4.661737  
      79Ap     4.816872    80Ap     4.926960    81Ap     5.043770  
      82Ap     5.088882    38App    5.236185    83Ap     5.266366  
      84Ap     5.464498    85Ap     5.886133    86Ap     6.235847  
      87Ap     6.261492    88Ap     6.356021    89Ap     6.391928  
      39App   19.429631    90Ap    19.429764    91Ap    19.434520  
      92Ap    19.496062    93Ap    19.732484    94Ap    26.731772  
      95Ap    26.871426    96Ap    26.969401    97Ap    56.641183  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72504004960172

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3674482868595987
    Two-Electron Energy =                 228.6424082372578539
    Total Energy =                       -296.7250400496017164


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.530353201608     2.049376577143     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13758  B =      0.00281  C =      0.00275 [cm^-1]
  Rotational constants: A =   4124.41440  B =     84.17239  C =     82.53346 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5385718290E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72954307710069   -2.96730e+02   1.26951e-03 
   @DF-RHF iter   1:  -296.74255164178703   -1.30086e-02   1.71024e-04 
   @DF-RHF iter   2:  -296.74369254268311   -1.14090e-03   5.18248e-05 DIIS
   @DF-RHF iter   3:  -296.74383969331006   -1.47151e-04   9.24994e-06 DIIS
   @DF-RHF iter   4:  -296.74384220235936   -2.50905e-06   2.78824e-06 DIIS
   @DF-RHF iter   5:  -296.74384238235632   -1.79997e-07   2.66411e-07 DIIS
   @DF-RHF iter   6:  -296.74384238723917   -4.88285e-09   7.01062e-08 DIIS
   @DF-RHF iter   7:  -296.74384238752725   -2.88082e-10   3.31840e-08 DIIS
   @DF-RHF iter   8:  -296.74384238755545   -2.81943e-11   7.67020e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465390     2Ap    -5.313573     3Ap    -5.313572  
       1App   -5.313572     4Ap    -2.007472     5Ap    -2.007471  
       2App   -2.007470     6Ap    -2.007469     3App   -2.007469  
       7Ap    -0.608267     4App   -0.126604     8Ap    -0.126603  
       9Ap    -0.126590  

    Virtual:                                                              

      10Ap     0.104507    11Ap     0.134948    12Ap     0.159276  
      13Ap     0.181512     5App    0.181931    14Ap     0.191570  
       6App    0.192640    15Ap     0.193307    16Ap     0.207916  
      17Ap     0.216499    18Ap     0.238061     7App    0.246964  
      19Ap     0.261113     8App    0.268795    20Ap     0.270325  
      21Ap     0.285709    22Ap     0.296274    23Ap     0.299182  
       9App    0.314540    10App    0.318008    24Ap     0.328443  
      11App    0.341318    25Ap     0.343075    26Ap     0.343660  
      12App    0.345418    27Ap     0.347385    28Ap     0.359547  
      29Ap     0.363292    30Ap     0.374438    13App    0.385713  
      31Ap     0.399401    14App    0.402404    32Ap     0.402568  
      15App    0.412103    33Ap     0.421040    34Ap     0.436909  
      16App    0.439355    35Ap     0.442150    36Ap     0.458669  
      17App    0.470613    37Ap     0.472355    38Ap     0.475190  
      39Ap     0.481272    18App    0.505320    40Ap     0.512529  
      19App    0.524665    41Ap     0.525206    42Ap     0.537556  
      43Ap     0.540977    20App    0.544539    21App    0.545294  
      44Ap     0.553067    22App    0.562662    45Ap     0.569576  
      46Ap     0.582874    47Ap     0.587157    48Ap     0.612359  
      49Ap     0.625679    50Ap     0.633434    23App    0.636251  
      51Ap     0.645613    24App    0.654657    52Ap     0.660966  
      53Ap     0.676033    54Ap     0.687909    25App    0.702754  
      55Ap     0.706757    26App    0.707107    56Ap     0.714946  
      27App    0.716642    57Ap     0.725096    28App    0.727091  
      29App    0.732194    58Ap     0.734897    59Ap     0.742594  
      30App    0.754565    60Ap     0.761973    31App    0.777572  
      61Ap     0.778902    62Ap     0.787057    63Ap     0.805076  
      64Ap     0.813114    65Ap     0.831676    66Ap     0.848188  
      32App    0.853822    67Ap     0.863918    68Ap     0.868300  
      33App    0.890940    34App    0.910732    69Ap     0.911448  
      70Ap     0.945129    71Ap     0.951450    35App    0.978688  
      72Ap     0.981074    73Ap     0.996338    74Ap     1.021380  
      75Ap     1.035619    76Ap     1.078671    77Ap     1.092480  
      78Ap     1.106775    36App    1.116978    79Ap     1.179390  
      80Ap     1.225725    81Ap     1.293138    37App    1.309793  
      82Ap     1.336610    38App    1.369554    83Ap     1.373218  
      84Ap     1.386345    39App    1.386586    85Ap     1.386586  
      40App    1.386593    41App    1.386753    86Ap     1.387635  
      87Ap     1.392026    88Ap     1.399944    42App    1.400296  
      89Ap     1.418243    43App    1.445648    90Ap     1.448752  
      91Ap     1.455822    44App    1.474063    92Ap     1.475616  
      45App    1.481003    93Ap     1.497998    46App    1.513505  
      94Ap     1.513864    95Ap     1.560365    96Ap     1.562298  
      47App    1.572579    97Ap     1.581300    48App    1.600424  
      98Ap     1.613364    99Ap     1.626352   100Ap     1.637285  
      49App    1.638163    50App    1.662283   101Ap     1.672728  
     102Ap     1.677036   103Ap     1.688752    51App    1.693067  
      52App    1.695794   104Ap     1.701043   105Ap     1.702540  
     106Ap     1.725088    53App    1.737426   107Ap     1.758508  
     108Ap     1.768398    54App    1.783389   109Ap     1.797965  
     110Ap     1.813455   111Ap     1.838228   112Ap     1.866908  
      55App    1.874978   113Ap     1.875893   114Ap     1.894773  
      56App    1.920472   115Ap     1.928200    57App    2.008729  
     116Ap     2.010719    58App    2.028096   117Ap     2.028362  
      59App    2.034709   118Ap     2.041965   119Ap     2.058876  
     120Ap     2.062137   121Ap     2.127059    60App    2.142706  
     122Ap     2.146394   123Ap     2.204461    61App    2.209878  
     124Ap     2.237529    62App    2.244374   125Ap     2.356153  
     126Ap     2.384573    63App    2.445058   127Ap     2.449471  
      64App    2.459733   128Ap     2.482535   129Ap     2.537689  
     130Ap     2.568379   131Ap     2.581745    65App    2.665910  
     132Ap     2.676908    66App    2.747340   133Ap     2.773671  
     134Ap     2.853001   135Ap     2.932051   136Ap     2.957710  
     137Ap     3.116850   138Ap     3.165774   139Ap     3.176331  
     140Ap     3.294143   141Ap     3.320985   142Ap     3.527597  
     143Ap     3.575666    67App    3.700574   144Ap     3.724301  
      68App    3.748556   145Ap     3.748557    69App    3.748558  
     146Ap     3.748600    70App    3.748621   147Ap     3.749101  
     148Ap     3.752897    71App    3.776649    72App    3.820422  
      73App    3.893522   149Ap     3.908996    74App    3.914479  
      75App    3.930895    76App    3.953014   150Ap     3.973768  
      77App    3.996920   151Ap     4.008615    78App    4.090439  
     152Ap     4.093026    79App    4.098520   153Ap     4.117161  
     154Ap     4.132130   155Ap     4.194845   156Ap     4.216741  
      80App    4.248140   157Ap     4.266833   158Ap     4.294936  
      81App    4.309370   159Ap     4.314595   160Ap     4.382256  
      82App    4.390297    83App    4.431314   161Ap     4.438978  
      84App    4.459089   162Ap     4.475200   163Ap     4.514747  
      85App    4.547931   164Ap     4.554946   165Ap     4.613871  
     166Ap     4.644916    86App    4.656306    87App    4.661787  
     167Ap     4.665010    88App    4.688731   168Ap     4.710479  
      89App    4.720259   169Ap     4.733736    90App    4.754949  
      91App    4.764236   170Ap     4.773369   171Ap     4.791413  
     172Ap     4.809762   173Ap     4.847239    92App    4.852155  
     174Ap     4.859487    93App    4.860650    94App    4.894538  
      95App    4.902640   175Ap     4.908300    96App    4.921735  
     176Ap     4.922428   177Ap     4.930452    97App    4.941540  
     178Ap     4.943524    98App    4.945882   179Ap     4.957604  
      99App    4.981846   180Ap     4.995050   181Ap     5.028719  
     182Ap     5.043807   183Ap     5.077825   100App    5.084731  
     184Ap     5.096679   101App    5.112252   185Ap     5.154028  
     186Ap     5.181292   102App    5.188015   187Ap     5.246387  
     188Ap     5.250868   103App    5.297169   189Ap     5.303100  
     190Ap     5.338849   191Ap     5.380012   192Ap     5.450703  
     193Ap     5.474896   194Ap     5.506749   104App    5.507238  
     195Ap     5.553217   196Ap     5.574058   197Ap     5.623231  
     198Ap     5.693376   199Ap     5.799435   200Ap     5.850208  
     201Ap     5.874421   202Ap     5.931524   203Ap     5.946329  
     105App    5.993462   204Ap     6.081003   106App    6.106980  
     205Ap     6.218621   206Ap     6.229094   107App    6.249604  
     108App    6.333510   207Ap     6.369659   109App    6.389607  
     110App    6.469774   208Ap     6.489827   111App    6.493653  
     112App    6.532410   209Ap     6.570443   113App    6.617546  
     210Ap     6.638962   114App    6.774113   211Ap     6.779549  
     115App    6.811593   212Ap     6.812247   213Ap     6.951751  
     214Ap     6.992620   116App    7.079523   215Ap     7.135260  
     216Ap     7.154205   117App    7.221006   118App    7.314528  
     217Ap     7.322980   119App    7.357836   120App    7.401101  
     121App    7.434522   122App    7.439906   218Ap     7.476661  
     123App    7.536203   124App    7.583960   219Ap     7.612990  
     220Ap     7.690273   125App    7.768034   221Ap     7.854989  
     126App    7.916809   222Ap     7.942761   223Ap     7.975794  
     224Ap     8.072463   225Ap     8.117942   226Ap     8.190713  
     227Ap     8.351874   228Ap     8.392238   229Ap     8.701311  
     230Ap     8.739873   231Ap     8.846794   232Ap     8.871434  
     233Ap     8.950781   234Ap     9.451256   235Ap     9.484010  
     236Ap     9.529564   237Ap     9.603670   238Ap     9.825353  
     239Ap     9.852757   240Ap    11.500931   241Ap    11.687865  
     242Ap    14.959389   243Ap    15.006355   244Ap    15.363743  
     127App   35.494737   245Ap    35.497736   246Ap    35.525152  
     247Ap    43.715193   248Ap    67.387643   249Ap    67.579241  
     250Ap    94.707778   251Ap    94.782695   252Ap    95.243927  
     253Ap   118.943023  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74384238755545

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6246370883567351
    Two-Electron Energy =                 227.8807947008013173
    Total Energy =                       -296.7438423875554463



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:   308.5145      Y:    96.8190      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -320.8577      Y:  -100.6925      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.3432      Y:    -3.8735      Z:     0.0000     Total:    12.9367

  Dipole Moment: [D]
     X:   -31.3733      Y:    -9.8454      Z:     0.0000     Total:    32.8818


*** tstop() called on g5 at Tue Mar 12 16:08:42 2019
Module time:
	user time   =      54.09 seconds =       0.90 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    6560.90 seconds =     109.35 minutes
	system time =     108.51 seconds =       1.81 minutes
	total time  =       2292 seconds =      38.20 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:08:42 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7438423875554463 [Eh]
	 Singles Energy            =      -0.0000000000002536 [Eh]
	 Same-Spin Energy          =      -0.2115610057648968 [Eh]
	 Opposite-Spin Energy      =      -0.3799709082192506 [Eh]
	 Correlation Energy        =      -0.5915319139844009 [Eh]
	 Total Energy              =    -297.3353743015398436 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705203352549656 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4559650898631006 [Eh]
	 SCS Correlation Energy    =      -0.5264854251183197 [Eh]
	 SCS Total Energy          =    -297.2703278126737700 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:08:46 2019
Module time:
	user time   =      12.28 seconds =       0.20 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6573.19 seconds =     109.55 minutes
	system time =     108.98 seconds =       1.82 minutes
	total time  =       2296 seconds =      38.27 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33537430153984)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:08:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.530353201608     2.049376577143     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13758  B =      0.00281  C =      0.00275 [cm^-1]
  Rotational constants: A =   4124.41440  B =     84.17239  C =     82.53346 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798052827E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127538136221   -2.41091e+02   8.32209e-02 
   @DF-RHF iter   1:  -243.22959505886871   -2.13832e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106741252996   -1.31472e-01   4.24448e-03 DIIS
   @DF-RHF iter   3:  -243.38496549002019   -2.38981e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723357231672   -2.26808e-03   2.47296e-04 DIIS
   @DF-RHF iter   5:  -243.38738373444795   -1.50162e-04   9.21916e-05 DIIS
   @DF-RHF iter   6:  -243.38740870508576   -2.49706e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38740995538086   -1.25030e-06   6.06794e-06 DIIS
   @DF-RHF iter   8:  -243.38741004404676   -8.86659e-08   1.57442e-06 DIIS
   @DF-RHF iter   9:  -243.38741005069355   -6.64679e-09   4.42878e-07 DIIS
   @DF-RHF iter  10:  -243.38741005127631   -5.82759e-10   1.53509e-07 DIIS
   @DF-RHF iter  11:  -243.38741005134216   -6.58531e-11   4.43406e-08 DIIS
   @DF-RHF iter  12:  -243.38741005134875   -6.59384e-12   1.73102e-08 DIIS
   @DF-RHF iter  13:  -243.38741005134992   -1.16529e-12   6.05176e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.014472     5App    0.006777    18Ap     0.021881  
      19Ap     0.028590    20Ap     0.052810    21Ap     0.077497  
      22Ap     0.086480    23Ap     0.115125     6App    0.116607  
      24Ap     0.120677    25Ap     0.176806    26Ap     0.177846  
       7App    0.178113    27Ap     0.183757    28Ap     0.222985  
      29Ap     0.314013    30Ap     0.324711    31Ap     0.368687  
       8App    0.470427    32Ap     0.496695    33Ap     0.519177  
       9App    0.533818    34Ap     0.545039    35Ap     0.564758  
      36Ap     0.574624    37Ap     0.696923    38Ap     0.701340  
      10App    0.723508    39Ap     0.724406    40Ap     0.742661  
      41Ap     0.775809    42Ap     0.787287    11App    0.817742  
      12App    0.839295    43Ap     0.860152    44Ap     0.882944  
      45Ap     0.904288    13App    0.927060    46Ap     0.935160  
      47Ap     0.945479    48Ap     0.994619    49Ap     0.995020  
      14App    0.995114    15App    0.996499    50Ap     0.996500  
      51Ap     1.097052    16App    1.097678    52Ap     1.098087  
      53Ap     1.101191    54Ap     1.120543    55Ap     1.194997  
      17App    1.219654    18App    1.288362    56Ap     1.296670  
      19App    1.300197    20App    1.378067    21App    1.397810  
      57Ap     1.404456    58Ap     1.433820    59Ap     1.514941  
      22App    1.618360    23App    1.666594    60Ap     1.743731  
      61Ap     1.785194    24App    1.849555    62Ap     1.882327  
      25App    1.891279    63Ap     1.927335    26App    1.939906  
      64Ap     1.951715    65Ap     1.975877    66Ap     2.000985  
      67Ap     2.012891    27App    2.066012    68Ap     2.093270  
      69Ap     2.106249    70Ap     2.164351    71Ap     2.269435  
      72Ap     2.330496    73Ap     2.414756    28App    2.423634  
      74Ap     2.430795    75Ap     2.500350    76Ap     2.561473  
      29App    2.595255    77Ap     2.629739    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801493  
      33App    2.927552    34App    2.972886    79Ap     3.067584  
      35App    3.115647    80Ap     3.138228    81Ap     3.164583  
      82Ap     3.182225    83Ap     3.257589    84Ap     3.337898  
      85Ap     3.386288    86Ap     3.419371    87Ap     3.808519  
      88Ap     3.872657    89Ap     7.746774    36App    7.746783  
      90Ap     7.748430    91Ap     9.162484    92Ap    10.178368  
      93Ap    10.178429    37App   10.178448    38App   10.178716  
      94Ap    10.178716    39App   53.961235    95Ap    53.961420  
      96Ap    53.969237    97Ap   128.346315  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741005134992

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388043382139131
    Two-Electron Energy =                 266.1083624025366703
    Total Energy =                       -243.3874100513498888


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.530353201608     2.049376577143     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13758  B =      0.00281  C =      0.00275 [cm^-1]
  Rotational constants: A =   4124.41440  B =     84.17239  C =     82.53346 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5385718290E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52221473887440   -2.43522e+02   1.33544e-02 
   @DF-RHF iter   1:  -243.66289494712106   -1.40680e-01   4.22390e-04 
   @DF-RHF iter   2:  -243.66383091589944   -9.35969e-04   7.48411e-05 DIIS
   @DF-RHF iter   3:  -243.66389461385390   -6.36980e-05   2.75823e-05 DIIS
   @DF-RHF iter   4:  -243.66390408017560   -9.46632e-06   7.09493e-06 DIIS
   @DF-RHF iter   5:  -243.66390504204995   -9.61874e-07   1.83211e-06 DIIS
   @DF-RHF iter   6:  -243.66390509381196   -5.17620e-08   6.80363e-07 DIIS
   @DF-RHF iter   7:  -243.66390510252140   -8.70943e-09   1.35990e-07 DIIS
   @DF-RHF iter   8:  -243.66390510286507   -3.43675e-10   5.52922e-08 DIIS
   @DF-RHF iter   9:  -243.66390510292263   -5.75540e-11   1.33711e-08 DIIS
   @DF-RHF iter  10:  -243.66390510292808   -5.45697e-12   5.25767e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787253  
       4Ap   -11.595721     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.085000    18Ap    -0.058760    19Ap    -0.050990  
      20Ap    -0.030309     5App   -0.029164    21Ap    -0.021817  
       6App   -0.012255    22Ap    -0.010501    23Ap    -0.007776  
      24Ap    -0.001803     7App    0.017418    25Ap     0.018743  
      26Ap     0.038509     8App    0.047547    27Ap     0.048061  
      28Ap     0.059767     9App    0.061021    29Ap     0.073483  
      10App    0.074660    30Ap     0.095060    31Ap     0.101678  
      11App    0.110239    32Ap     0.117316    12App    0.120123  
      13App    0.123791    33Ap     0.123916    34Ap     0.126412  
      35Ap     0.136198    14App    0.142828    36Ap     0.145497  
      37Ap     0.152616    15App    0.153556    38Ap     0.162118  
      39Ap     0.162837    40Ap     0.169564    41Ap     0.176903  
      16App    0.178415    17App    0.188357    42Ap     0.203154  
      43Ap     0.211548    44Ap     0.220209    45Ap     0.222431  
      18App    0.224499    46Ap     0.237320    47Ap     0.243117  
      19App    0.255675    48Ap     0.255681    49Ap     0.272818  
      20App    0.274975    50Ap     0.276766    51Ap     0.296304  
      21App    0.304636    52Ap     0.314244    53Ap     0.318184  
      54Ap     0.328439    22App    0.329248    23App    0.335967  
      55Ap     0.345260    56Ap     0.348829    57Ap     0.359772  
      58Ap     0.374301    24App    0.378763    59Ap     0.379246  
      60Ap     0.399896    25App    0.407457    61Ap     0.408489  
      62Ap     0.416634    63Ap     0.426939    64Ap     0.430024  
      26App    0.439950    65Ap     0.445257    66Ap     0.457063  
      27App    0.471779    67Ap     0.484785    28App    0.512306  
      68Ap     0.514880    69Ap     0.525741    29App    0.537475  
      30App    0.558330    70Ap     0.559799    71Ap     0.568761  
      31App    0.595711    72Ap     0.601215    32App    0.610149  
      73Ap     0.621277    74Ap     0.629146    33App    0.630346  
      75Ap     0.631412    34App    0.634850    76Ap     0.641564  
      77Ap     0.645920    35App    0.654477    78Ap     0.654674  
      79Ap     0.691210    80Ap     0.703444    81Ap     0.713618  
      36App    0.737666    82Ap     0.749388    83Ap     0.758131  
      37App    0.759730    84Ap     0.767679    38App    0.785380  
      85Ap     0.787893    86Ap     0.806344    87Ap     0.818231  
      88Ap     0.855049    89Ap     0.864735    90Ap     0.881502  
      91Ap     0.920828    39App    0.927060    92Ap     0.943957  
      93Ap     0.956607    40App    0.961260    94Ap     0.975013  
      41App    0.980544    95Ap     1.002564    96Ap     1.014711  
      97Ap     1.030317    42App    1.054961    43App    1.065208  
      98Ap     1.070336    44App    1.088797    99Ap     1.104322  
      45App    1.111101   100Ap     1.123900   101Ap     1.135715  
      46App    1.165398   102Ap     1.172922   103Ap     1.198511  
      47App    1.204471   104Ap     1.224192    48App    1.238929  
     105Ap     1.282210    49App    1.285068   106Ap     1.299142  
     107Ap     1.337082   108Ap     1.366093    50App    1.366619  
     109Ap     1.377822   110Ap     1.406612   111Ap     1.435483  
     112Ap     1.460164   113Ap     1.490542    51App    1.504539  
     114Ap     1.514317    52App    1.549961   115Ap     1.568293  
     116Ap     1.598198   117Ap     1.619055   118Ap     1.632726  
      53App    1.639429   119Ap     1.667258    54App    1.677834  
      55App    1.713262   120Ap     1.731151   121Ap     1.844920  
      56App    1.849743    57App    1.876051   122Ap     1.879113  
      58App    1.888126   123Ap     1.888270    59App    1.888577  
     124Ap     1.888834   125Ap     1.889599    60App    1.889601  
      61App    1.891237   126Ap     1.892179   127Ap     1.921845  
     128Ap     1.930835   129Ap     1.943357    62App    1.978637  
     130Ap     1.985836   131Ap     1.990452   132Ap     2.001212  
     133Ap     2.038411   134Ap     2.103819    63App    2.174469  
      64App    2.223092   135Ap     2.223324    65App    2.227777  
     136Ap     2.232378   137Ap     2.235914   138Ap     2.255307  
     139Ap     2.295619   140Ap     2.383417   141Ap     2.405855  
     142Ap     2.445724   143Ap     2.528609    66App    2.547106  
      67App    2.601580   144Ap     2.624679    68App    2.689012  
     145Ap     2.742308   146Ap     2.797879   147Ap     2.825076  
     148Ap     2.875527    69App    2.883692   149Ap     2.905853  
     150Ap     2.927029   151Ap     2.973461    70App    2.991858  
      71App    3.001979   152Ap     3.029062   153Ap     3.042763  
     154Ap     3.054581    72App    3.064246    73App    3.138016  
     155Ap     3.156976    74App    3.157917    75App    3.185946  
     156Ap     3.202853   157Ap     3.233258   158Ap     3.271109  
      76App    3.281102   159Ap     3.283337   160Ap     3.287469  
      77App    3.294372    78App    3.299017    79App    3.325481  
     161Ap     3.330345    80App    3.351491   162Ap     3.362093  
     163Ap     3.416832   164Ap     3.426724   165Ap     3.462895  
      81App    3.486651    82App    3.521571   166Ap     3.547806  
     167Ap     3.565179   168Ap     3.586739    83App    3.589715  
      84App    3.629006   169Ap     3.637836    85App    3.657176  
     170Ap     3.662690   171Ap     3.692717    86App    3.735194  
     172Ap     3.744162   173Ap     3.798771    87App    3.822426  
     174Ap     3.875999    88App    3.901489   175Ap     3.929587  
      89App    3.932253   176Ap     3.942377    90App    4.018239  
     177Ap     4.031822    91App    4.042461   178Ap     4.051037  
     179Ap     4.093629   180Ap     4.103864    92App    4.124360  
     181Ap     4.127637    93App    4.179347   182Ap     4.204927  
      94App    4.206253    95App    4.215252   183Ap     4.224056  
     184Ap     4.234146    96App    4.238961   185Ap     4.271082  
      97App    4.287703   186Ap     4.308204    98App    4.344585  
     187Ap     4.355513    99App    4.386887   188Ap     4.427896  
     189Ap     4.430593   100App    4.453929   190Ap     4.465335  
     191Ap     4.504365   192Ap     4.530354   193Ap     4.561598  
     194Ap     4.576789   195Ap     4.603610   196Ap     4.626510  
     101App    4.670816   197Ap     4.711964   198Ap     4.820955  
     199Ap     4.867889   200Ap     4.917208   201Ap     4.939913  
     202Ap     4.944069   102App    4.964565   103App    4.980857  
     203Ap     4.991400   104App    5.014201   204Ap     5.026673  
     105App    5.040335   106App    5.073397   205Ap     5.109253  
     107App    5.141865   108App    5.201904   206Ap     5.243558  
     109App    5.270717   207Ap     5.270935   208Ap     5.333973  
     209Ap     5.384795   110App    5.393058   111App    5.399142  
     210Ap     5.455875   211Ap     5.495894   112App    5.515812  
     212Ap     5.554846   213Ap     5.565838   113App    5.571031  
     114App    5.610200   214Ap     5.632531   215Ap     5.672782  
     115App    5.744143   216Ap     5.773378   116App    5.795034  
     217Ap     5.818438   117App    5.850832   118App    5.866600  
     218Ap     5.884365   219Ap     5.940576   220Ap     5.985715  
     119App    6.012850   221Ap     6.033759   120App    6.085175  
     222Ap     6.105446   223Ap     6.147797   224Ap     6.170052  
     225Ap     6.316037   226Ap     6.441399   227Ap     6.598580  
     228Ap     6.734976   229Ap     6.813099   230Ap     6.968882  
     231Ap     7.046730   232Ap     7.124426   233Ap     7.161407  
     234Ap     7.318452   121App   10.050794   235Ap    10.054770  
     236Ap    10.088548   122App   10.112138   123App   10.112242  
     237Ap    10.112254   238Ap    10.112439   124App   10.112468  
     239Ap    10.112476   240Ap    10.116136   125App   12.589495  
     241Ap    12.589812   126App   12.594660   242Ap    12.600422  
     243Ap    12.614043   244Ap    16.909232   245Ap    24.411553  
     246Ap    24.734128   247Ap    34.013168   248Ap    34.070105  
     249Ap    34.517292   127App   84.042443   250Ap    84.045952  
     251Ap    84.078160   252Ap    88.083451   253Ap   288.897165  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390510292808

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988631754982862
    Two-Electron Energy =                 266.3919261882428486
    Total Energy =                       -243.6639051029280836



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g5 at Tue Mar 12 16:09:07 2019
Module time:
	user time   =      58.49 seconds =       0.97 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    6631.71 seconds =     110.53 minutes
	system time =     109.69 seconds =       1.83 minutes
	total time  =       2317 seconds =      38.62 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:09:07 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639051029280836 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392688889962959 [Eh]
	 Opposite-Spin Energy      =      -0.8066893033192511 [Eh]
	 Correlation Energy        =      -1.0459581923156571 [Eh]
	 Total Energy              =    -244.7098632952437356 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797562963320986 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680271639831013 [Eh]
	 SCS Correlation Energy    =      -1.0477834603153100 [Eh]
	 SCS Total Energy          =    -244.7116885632433991 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:09:11 2019
Module time:
	user time   =      13.14 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6644.85 seconds =     110.75 minutes
	system time =     110.16 seconds =       1.84 minutes
	total time  =       2321 seconds =      38.68 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70986329524374)

   ==> 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 g5
*** at Tue Mar 12 16:09:11 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.530353201608     2.049376577143     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13758  B =      0.00281  C =      0.00275 [cm^-1]
  Rotational constants: A =   4124.41440  B =     84.17239  C =     82.53346 [MHz]
  Nuclear repulsion =  271.632207018465579

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798052827E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41266641734040   -2.88413e+02   2.44301e-01 
   @DF-RHF iter   1:  -419.08403557745083   -1.30671e+02   2.50961e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -410.83333554199953    8.25070e+00   2.07073e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.39045858403324   -9.35571e+01   1.15763e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -432.74777696874276    7.16427e+01   8.75955e-02 DIIS
   @DF-RHF iter   5:  -391.98684258032335    4.07609e+01   1.49636e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -392.60309164787458   -6.16249e-01   1.48277e-01 DIIS
   @DF-RHF iter   7:  -498.12830906636265   -1.05525e+02   9.78786e-02 DIIS
   @DF-RHF iter   8:  -499.92606904981477   -1.79776e+00   9.31646e-02 DIIS
   @DF-RHF iter   9:  -500.33028709741751   -4.04218e-01   9.34247e-02 DIIS
   @DF-RHF iter  10:  -517.73150190043361   -1.74012e+01   7.54816e-02 DIIS
   @DF-RHF iter  11:  -519.36531218706477   -1.63381e+00   6.80211e-02 DIIS
   @DF-RHF iter  12:  -520.57133937228468   -1.20603e+00   6.33267e-02 DIIS
   @DF-RHF iter  13:  -522.77644884092240   -2.20511e+00   5.16262e-02 DIIS
   @DF-RHF iter  14:  -539.98123946419014   -1.72048e+01   1.03193e-02 DIIS
   @DF-RHF iter  15:  -540.17648099360258   -1.95242e-01   3.77873e-03 DIIS
   @DF-RHF iter  16:  -540.19109824176542   -1.46172e-02   1.34655e-03 DIIS
   @DF-RHF iter  17:  -540.19432897927027   -3.23074e-03   6.37435e-04 DIIS
   @DF-RHF iter  18:  -540.19501040876560   -6.81429e-04   2.43131e-04 DIIS
   @DF-RHF iter  19:  -540.19513309574461   -1.22687e-04   8.43596e-05 DIIS
   @DF-RHF iter  20:  -540.19514710389444   -1.40081e-05   2.17310e-05 DIIS
   @DF-RHF iter  21:  -540.19514832722405   -1.22333e-06   7.30053e-06 DIIS
   @DF-RHF iter  22:  -540.19514847943719   -1.52213e-07   1.83007e-06 DIIS
   @DF-RHF iter  23:  -540.19514848824281   -8.80561e-09   5.50583e-07 DIIS
   @DF-RHF iter  24:  -540.19514848891106   -6.68251e-10   1.62125e-07 DIIS
   @DF-RHF iter  25:  -540.19514848899439   -8.33325e-11   4.68616e-08 DIIS
   @DF-RHF iter  26:  -540.19514848900417   -9.77707e-12   1.31199e-08 DIIS
   @DF-RHF iter  27:  -540.19514848900462   -4.54747e-13   3.88154e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.720455     2Ap   -15.710996     3Ap   -15.706106  
       4Ap   -11.521210     5Ap   -11.375520     6Ap    -7.516889  
       7Ap    -5.365556     8Ap    -5.365127     1App   -5.365097  
       9Ap    -2.059077    10Ap    -2.058936     2App   -2.058905  
       3App   -2.058465    11Ap    -2.058465    12Ap    -1.445867  
      13Ap    -1.310412    14Ap    -1.295644    15Ap    -1.060127  
      16Ap    -0.959855    17Ap    -0.899934    18Ap    -0.860324  
      19Ap    -0.788286    20Ap    -0.779067     4App   -0.750542  
      21Ap    -0.723775     5App   -0.672087    22Ap    -0.664188  
      23Ap    -0.654755     6App   -0.546120     7App   -0.513943  
      24Ap    -0.187262    25Ap    -0.184985     8App   -0.184777  

    Virtual:                                                              

      26Ap     0.064292     9App    0.085443    27Ap     0.097901  
      28Ap     0.116170    29Ap     0.138404    30Ap     0.155041  
      10App    0.183390    31Ap     0.187624    32Ap     0.203348  
      33Ap     0.261871    34Ap     0.300135    35Ap     0.394857  
      36Ap     0.402716    37Ap     0.446280    11App    0.544002  
      38Ap     0.573262    39Ap     0.585826    40Ap     0.595038  
      12App    0.611514    41Ap     0.623692    42Ap     0.641283  
      43Ap     0.663747    44Ap     0.738329    45Ap     0.742513  
      13App    0.743140    46Ap     0.767346    47Ap     0.776863  
      14App    0.793433    48Ap     0.803680    49Ap     0.808674  
      15App    0.809243    50Ap     0.809313    16App    0.810571  
      51Ap     0.810572    52Ap     0.815934    53Ap     0.849049  
      54Ap     0.882494    17App    0.894376    18App    0.921178  
      55Ap     0.942314    56Ap     0.966134    19App    1.006731  
      57Ap     1.018502    58Ap     1.019342    59Ap     1.179354  
      60Ap     1.196130    61Ap     1.274988    20App    1.295057  
      21App    1.365157    62Ap     1.376726    22App    1.383256  
      23App    1.458204    24App    1.478339    63Ap     1.485481  
      64Ap     1.511280    65Ap     1.590232    25App    1.688586  
      26App    1.744052    66Ap     1.821059    67Ap     1.867845  
      27App    1.924696    68Ap     1.956934    28App    1.967168  
      69Ap     2.003436    29App    2.020935    70Ap     2.029654  
      71Ap     2.053212    72Ap     2.083732    73Ap     2.088303  
      30App    2.141269    74Ap     2.173798    75Ap     2.185551  
      76Ap     2.241965    77Ap     2.348997    78Ap     2.407972  
      31App    2.498243    79Ap     2.502049    80Ap     2.503071  
      81Ap     2.576881    82Ap     2.639973    32App    2.676092  
      83Ap     2.708056    33App    2.732551    34App    2.764286  
      35App    2.856192    84Ap     2.874820    36App    3.005029  
      37App    3.053109    85Ap     3.142608    38App    3.189115  
      86Ap     3.213623    87Ap     3.243386    88Ap     3.265284  
      89Ap     3.336195    90Ap     3.420699    91Ap     3.465723  
      92Ap     3.497754    93Ap     3.890502    94Ap     3.951403  
      39App   19.346206    95Ap    19.346282    96Ap    19.350565  
      97Ap    56.557527  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.19514848900462

   => Energetics <=

    Nuclear Repulsion Energy =            271.6322070184655786
    One-Electron Energy =               -1386.8092014156952700
    Two-Electron Energy =                 574.9818459082250683
    Total Energy =                       -540.1951484890046231


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.530353201608     2.049376577143     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13758  B =      0.00281  C =      0.00275 [cm^-1]
  Rotational constants: A =   4124.41440  B =     84.17239  C =     82.53346 [MHz]
  Nuclear repulsion =  271.632207018465579

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5385718290E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.33439769883626   -5.40334e+02   1.34155e-02 
   @DF-RHF iter   1:  -540.48915100999375   -1.54753e-01   4.59284e-04 
   @DF-RHF iter   2:  -540.49125946640174   -2.10846e-03   9.42319e-05 DIIS
   @DF-RHF iter   3:  -540.49145806276101   -1.98596e-04   3.63271e-05 DIIS
   @DF-RHF iter   4:  -540.49148251421059   -2.44514e-05   1.07513e-05 DIIS
   @DF-RHF iter   5:  -540.49148622079940   -3.70659e-06   2.53162e-06 DIIS
   @DF-RHF iter   6:  -540.49148639922612   -1.78427e-07   1.00696e-06 DIIS
   @DF-RHF iter   7:  -540.49148643920284   -3.99767e-08   2.24726e-07 DIIS
   @DF-RHF iter   8:  -540.49148644241598   -3.21313e-09   1.00872e-07 DIIS
   @DF-RHF iter   9:  -540.49148644284946   -4.33488e-10   2.21344e-08 DIIS
   @DF-RHF iter  10:  -540.49148644287322   -2.37605e-11   8.70916e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.713992     2Ap   -15.706530     3Ap   -15.699409  
       4Ap   -11.513913     5Ap   -11.366279     6Ap    -7.550434  
       7Ap    -5.398930     8Ap    -5.398462     1App   -5.398427  
       9Ap    -2.092864    10Ap    -2.092702     2App   -2.092662  
       3App   -2.092142    11Ap    -2.092141    12Ap    -1.453693  
      13Ap    -1.319251    14Ap    -1.304982    15Ap    -1.065233  
      16Ap    -0.961973    17Ap    -0.895265    18Ap    -0.855885  
      19Ap    -0.783249    20Ap    -0.774217     4App   -0.747036  
      21Ap    -0.718053    22Ap    -0.692811     5App   -0.668746  
      23Ap    -0.652111     6App   -0.542543     7App   -0.510479  
      24Ap    -0.212023    25Ap    -0.210522     8App   -0.210369  

    Virtual:                                                              

      26Ap    -0.007173    27Ap     0.020871    28Ap     0.035935  
      29Ap     0.062681     9App    0.063947    30Ap     0.064457  
      31Ap     0.077478    10App    0.081613    11App    0.107537  
      32Ap     0.110614    33Ap     0.119932    34Ap     0.126908  
      12App    0.129634    35Ap     0.129649    36Ap     0.137955  
      13App    0.138574    37Ap     0.164731    14App    0.170171  
      38Ap     0.178306    39Ap     0.182421    15App    0.186272  
      40Ap     0.191807    41Ap     0.209364    16App    0.216946  
      42Ap     0.229838    43Ap     0.236604    44Ap     0.241600  
      45Ap     0.248159    17App    0.256091    18App    0.257032  
      46Ap     0.257184    47Ap     0.267506    19App    0.268210  
      20App    0.275898    48Ap     0.278026    49Ap     0.287602  
      50Ap     0.293539    51Ap     0.299469    21App    0.302104  
      52Ap     0.309793    53Ap     0.321086    54Ap     0.325697  
      22App    0.326505    55Ap     0.347067    56Ap     0.351146  
      23App    0.359743    57Ap     0.374140    24App    0.385283  
      58Ap     0.390680    59Ap     0.392835    25App    0.400457  
      60Ap     0.403425    26App    0.411561    61Ap     0.418111  
      62Ap     0.427699    63Ap     0.437003    64Ap     0.448770  
      65Ap     0.450571    27App    0.455554    28App    0.463998  
      66Ap     0.464530    67Ap     0.478585    29App    0.489300  
      68Ap     0.493852    69Ap     0.499628    70Ap     0.504021  
      71Ap     0.507131    30App    0.514489    72Ap     0.525880  
      73Ap     0.536541    74Ap     0.549451    31App    0.556346  
      75Ap     0.587323    32App    0.592524    76Ap     0.599425  
      77Ap     0.606934    33App    0.613465    34App    0.629862  
      78Ap     0.635003    79Ap     0.640201    35App    0.643089  
      80Ap     0.645960    36App    0.651120    81Ap     0.653677  
      82Ap     0.666286    37App    0.689219    83Ap     0.698098  
      84Ap     0.718815    38App    0.726875    85Ap     0.763647  
      86Ap     0.783472    87Ap     0.789958    39App    0.810606  
      88Ap     0.825078    89Ap     0.832390    40App    0.840731  
      90Ap     0.841512    91Ap     0.860553    41App    0.865265  
      92Ap     0.876572    93Ap     0.889591    94Ap     0.915812  
      95Ap     0.940995    96Ap     0.950849    97Ap     0.972700  
      42App    1.003693    98Ap     1.003980    99Ap     1.025271  
     100Ap     1.035563    43App    1.038096   101Ap     1.056337  
      44App    1.063857   102Ap     1.082528   103Ap     1.098627  
     104Ap     1.113618    45App    1.132948    46App    1.143007  
     105Ap     1.149304    47App    1.167312    48App    1.192484  
     106Ap     1.203154   107Ap     1.217901   108Ap     1.248356  
      49App    1.249404   109Ap     1.276079    50App    1.281944  
      51App    1.301535   110Ap     1.301623    52App    1.301932  
     111Ap     1.302025   112Ap     1.302850    53App    1.302859  
     113Ap     1.303160    54App    1.317159   114Ap     1.319879  
      55App    1.362708   115Ap     1.364656   116Ap     1.376937  
     117Ap     1.417109    56App    1.446077   118Ap     1.448249  
     119Ap     1.453722   120Ap     1.488554   121Ap     1.513288  
     122Ap     1.545962   123Ap     1.578795    57App    1.584441  
     124Ap     1.595109    58App    1.611199   125Ap     1.617241  
      59App    1.630572   126Ap     1.648198   127Ap     1.662595  
     128Ap     1.686501   129Ap     1.696679   130Ap     1.707883  
      60App    1.714128   131Ap     1.749749    61App    1.759237  
      62App    1.790325   132Ap     1.805431   133Ap     1.928021  
      63App    1.930462    64App    1.944377   134Ap     1.945468  
      65App    1.950704   135Ap     1.956092    66App    1.970311  
     136Ap     1.972142   137Ap     2.007951   138Ap     2.021265  
      67App    2.060544   139Ap     2.062352   140Ap     2.072098  
     141Ap     2.084497   142Ap     2.119463   143Ap     2.185235  
      68App    2.252086   144Ap     2.324911   145Ap     2.377136  
     146Ap     2.464488   147Ap     2.486660   148Ap     2.527031  
     149Ap     2.610578    69App    2.628808    70App    2.682293  
     150Ap     2.705238    71App    2.769137   151Ap     2.824448  
     152Ap     2.876536   153Ap     2.902533    72App    2.957824  
     154Ap     2.959722   155Ap     2.989727   156Ap     3.002988  
     157Ap     3.055183    73App    3.065556    74App    3.080956  
     158Ap     3.107668   159Ap     3.122353   160Ap     3.136364  
      75App    3.145886    76App    3.212739    77App    3.232938  
     161Ap     3.236934    78App    3.267646   162Ap     3.281407  
     163Ap     3.314682   164Ap     3.350824    79App    3.362892  
     165Ap     3.364066   166Ap     3.373800    80App    3.374055  
      81App    3.379069    82App    3.405305   167Ap     3.407164  
      83App    3.433694   168Ap     3.439115   169Ap     3.495926  
     170Ap     3.506913   171Ap     3.544759    84App    3.559494  
      85App    3.600642   172Ap     3.629775   173Ap     3.645956  
      86App    3.663297   174Ap     3.663468    87App    3.663602  
     175Ap     3.663619   176Ap     3.664207    88App    3.664210  
     177Ap     3.664435   178Ap     3.671046    89App    3.672791  
      90App    3.705331   179Ap     3.720683    91App    3.733207  
     180Ap     3.742485   181Ap     3.772267    92App    3.817883  
     182Ap     3.826590   183Ap     3.875201    93App    3.902137  
     184Ap     3.951952    94App    3.979695   185Ap     4.006380  
      95App    4.020937   186Ap     4.021345    96App    4.096045  
     187Ap     4.113342    97App    4.123782   188Ap     4.130353  
     189Ap     4.176444    98App    4.207351   190Ap     4.207415  
      99App    4.256159   100App    4.283879   191Ap     4.285076  
     101App    4.301531   192Ap     4.303047   193Ap     4.311630  
     102App    4.319515   194Ap     4.353097   103App    4.368734  
     195Ap     4.394526   104App    4.423913   196Ap     4.433663  
     105App    4.464762   197Ap     4.507606   198Ap     4.508767  
     106App    4.528770   199Ap     4.546218   200Ap     4.582162  
     201Ap     4.612039   202Ap     4.641705   203Ap     4.658627  
     204Ap     4.683369   205Ap     4.705580   107App    4.745909  
     206Ap     4.795500   207Ap     4.844729   208Ap     4.897872  
     209Ap     4.951308   210Ap     4.993013   211Ap     5.016897  
     212Ap     5.031482   108App    5.050416   109App    5.057339  
     213Ap     5.073985   110App    5.092525   214Ap     5.106420  
     111App    5.120763   112App    5.159464   215Ap     5.192945  
     113App    5.220807   114App    5.279371   216Ap     5.323544  
     217Ap     5.346382   115App    5.347775   218Ap     5.416924  
     219Ap     5.461345   116App    5.475102   117App    5.477264  
     220Ap     5.535332   221Ap     5.575200   118App    5.596984  
     222Ap     5.634647   119App    5.644638   223Ap     5.644930  
     120App    5.689527   224Ap     5.708742   225Ap     5.753310  
     121App    5.825614   226Ap     5.851746   122App    5.876092  
     227Ap     5.899636   123App    5.925662   124App    5.946870  
     228Ap     5.960198   229Ap     6.025575   230Ap     6.069251  
     125App    6.097854   231Ap     6.115719   126App    6.166088  
     232Ap     6.184244   233Ap     6.228561   234Ap     6.250976  
     235Ap     6.398691   236Ap     6.524330   237Ap     6.681507  
     238Ap     6.814759   239Ap     6.897208   240Ap     7.054143  
     241Ap     7.129572   242Ap     7.206001   243Ap     7.242557  
     244Ap     7.400803   245Ap    24.493111   246Ap    24.808242  
     247Ap    34.092589   248Ap    34.154865   249Ap    34.599182  
     127App   35.409825   250Ap    35.412805   251Ap    35.440140  
     252Ap    43.630176   253Ap   118.857975  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49148644287322

   => Energetics <=

    Nuclear Repulsion Energy =            271.6322070184655786
    One-Electron Energy =               -1386.6727316353781134
    Two-Electron Energy =                 574.5490381740393104
    Total Energy =                       -540.4914864428732244



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:   308.5145      Y:    96.8190      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -320.0982      Y:   -99.9091      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.5838      Y:    -3.0901      Z:     0.0000     Total:    11.9888

  Dipole Moment: [D]
     X:   -29.4430      Y:    -7.8543      Z:     0.0000     Total:    30.4726


*** tstop() called on g5 at Tue Mar 12 16:09:33 2019
Module time:
	user time   =      63.21 seconds =       1.05 minutes
	system time =       0.87 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    6708.09 seconds =     111.80 minutes
	system time =     111.04 seconds =       1.85 minutes
	total time  =       2343 seconds =      39.05 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:09:33 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4914864428732244 [Eh]
	 Singles Energy            =      -0.0000000000002005 [Eh]
	 Same-Spin Energy          =      -0.4511425213575005 [Eh]
	 Opposite-Spin Energy      =      -1.1870517548727122 [Eh]
	 Correlation Energy        =      -1.6381942762304131 [Eh]
	 Total Energy              =    -542.1296807191035896 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503808404525002 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4244621058472546 [Eh]
	 SCS Correlation Energy    =      -1.5748429462999554 [Eh]
	 SCS Total Energy          =    -542.0663293891732337 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:09:38 2019
Module time:
	user time   =      16.18 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6724.27 seconds =     112.07 minutes
	system time =     111.61 seconds =       1.86 minutes
	total time  =       2348 seconds =      39.13 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.12968071910359)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045237596784        0.000000000000        0.000000000000
        2     -542.129680719104      -52.988861465433      -52.988861465433

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.9   -52.988861
Molecule: Setting geometry variable R to 5.000000


   ===> 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 g5
*** at Tue Mar 12 16:09:38 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.630181981232     2.055225915452     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13742  B =      0.00273  C =      0.00268 [cm^-1]
  Rotational constants: A =   4119.62820  B =     81.85963  C =     80.30688 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798199933E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96341397146421   -3.09634e+01   2.38760e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -155.61244159557629   -1.24649e+02   2.69487e-01 
   @DF-RHF iter   2:  -290.16857755785657   -1.34556e+02   1.56709e-01 DIIS
   @DF-RHF iter   3:  -295.12458852055255   -4.95601e+00   3.30542e-02 DIIS
   @DF-RHF iter   4:  -296.67762637562083   -1.55304e+00   7.91813e-03 DIIS
   @DF-RHF iter   5:  -296.72225137737695   -4.46250e-02   1.63520e-03 DIIS
   @DF-RHF iter   6:  -296.72496027594752   -2.70890e-03   1.12191e-04 DIIS
   @DF-RHF iter   7:  -296.72498243734088   -2.21614e-05   1.93806e-05 DIIS
   @DF-RHF iter   8:  -296.72498305427581   -6.16935e-07   2.46963e-06 DIIS
   @DF-RHF iter   9:  -296.72498307172901   -1.74532e-08   1.70943e-07 DIIS
   @DF-RHF iter  10:  -296.72498307189193   -1.62913e-10   6.66720e-08 DIIS
   @DF-RHF iter  11:  -296.72498307190074   -8.81073e-12   3.12721e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.433101     2Ap    -5.281507     3Ap    -5.281465  
       1App   -5.281464     4Ap    -1.975018     5Ap    -1.975005  
       2App   -1.975003     3App   -1.974959     6Ap    -1.974959  
       7Ap    -0.580616     4App   -0.102249     8Ap    -0.102247  
       9Ap    -0.102181  

    Virtual:                                                              

      10Ap     0.152770    11Ap     0.202671    12Ap     0.233646  
      13Ap     0.287115     5App    0.299478    14Ap     0.302247  
      15Ap     0.357536    16Ap     0.392017    17Ap     0.405137  
       6App    0.459379    18Ap     0.462644    19Ap     0.543107  
      20Ap     0.561819     7App    0.586736    21Ap     0.602257  
      22Ap     0.659228    23Ap     0.669837     8App    0.680169  
      24Ap     0.710916     9App    0.761542    25Ap     0.764517  
      26Ap     0.824769    10App    0.825081    27Ap     0.829085  
      28Ap     0.832491    29Ap     0.844836    11App    0.893078  
      30Ap     0.893078    12App    0.893084    31Ap     0.893085  
      32Ap     0.893109    13App    0.920221    33Ap     0.965905  
      34Ap     0.989113    35Ap     1.051343    36Ap     1.145054  
      37Ap     1.170171    38Ap     1.295080    39Ap     1.344240  
      14App    1.587797    40Ap     1.649811    41Ap     1.722934  
      42Ap     1.751150    43Ap     1.802376    44Ap     1.813157  
      45Ap     1.839140    46Ap     1.921537    47Ap     2.007650  
      15App    2.008090    16App    2.098692    48Ap     2.123430  
      17App    2.125162    49Ap     2.156332    18App    2.214044  
      50Ap     2.239496    19App    2.248521    51Ap     2.274102  
      20App    2.286072    52Ap     2.333206    21App    2.343069  
      53Ap     2.390388    54Ap     2.416127    55Ap     2.422240  
      22App    2.455791    56Ap     2.493886    23App    2.517664  
      57Ap     2.644387    58Ap     2.694816    59Ap     2.716288  
      24App    2.749166    60Ap     2.771105    61Ap     2.901811  
      25App    2.907116    26App    2.917935    62Ap     2.992229  
      63Ap     3.021455    64Ap     3.104203    27App    3.182738  
      65Ap     3.187596    66Ap     3.216280    67Ap     3.277522  
      68Ap     3.311188    69Ap     3.414711    70Ap     3.492099  
      28App    3.512598    71Ap     3.562052    72Ap     3.642378  
      73Ap     3.944052    29App    3.974803    30App    3.997592  
      31App    4.058396    32App    4.102886    33App    4.133061  
      34App    4.168783    35App    4.280681    74Ap     4.306907  
      75Ap     4.334128    36App    4.407599    76Ap     4.415807  
      37App    4.435334    77Ap     4.494162    78Ap     4.660638  
      79Ap     4.815581    80Ap     4.925675    81Ap     5.042743  
      82Ap     5.087651    38App    5.235411    83Ap     5.265540  
      84Ap     5.463337    85Ap     5.884843    86Ap     6.234904  
      87Ap     6.260007    88Ap     6.354836    89Ap     6.390606  
      39App   19.429757    90Ap    19.429846    91Ap    19.433295  
      92Ap    19.494869    93Ap    19.731650    94Ap    26.730522  
      95Ap    26.870342    96Ap    26.968096    97Ap    56.641073  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72498307190074

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3704179038493294
    Two-Electron Energy =                 228.6454348319485916
    Total Energy =                       -296.7249830719007377


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.630181981232     2.055225915452     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13742  B =      0.00273  C =      0.00268 [cm^-1]
  Rotational constants: A =   4119.62820  B =     81.85963  C =     80.30688 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5396206102E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72948098739755   -2.96729e+02   1.27980e-03 
   @DF-RHF iter   1:  -296.74255669664382   -1.30757e-02   1.71657e-04 
   @DF-RHF iter   2:  -296.74370869471250   -1.15200e-03   5.21232e-05 DIIS
   @DF-RHF iter   3:  -296.74385773409307   -1.49039e-04   9.24243e-06 DIIS
   @DF-RHF iter   4:  -296.74386024518361   -2.51109e-06   2.78883e-06 DIIS
   @DF-RHF iter   5:  -296.74386042109262   -1.75909e-07   2.47155e-07 DIIS
   @DF-RHF iter   6:  -296.74386042535161   -4.25899e-09   6.23382e-08 DIIS
   @DF-RHF iter   7:  -296.74386042556330   -2.11685e-10   3.13147e-08 DIIS
   @DF-RHF iter   8:  -296.74386042558876   -2.54659e-11   7.62617e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465449     2Ap    -5.313632     3Ap    -5.313630  
       1App   -5.313630     4Ap    -2.007530     5Ap    -2.007529  
       2App   -2.007529     6Ap    -2.007527     3App   -2.007527  
       7Ap    -0.608310     4App   -0.126643     8Ap    -0.126642  
       9Ap    -0.126630  

    Virtual:                                                              

      10Ap     0.103785    11Ap     0.134276    12Ap     0.158199  
      13Ap     0.181206     5App    0.181798    14Ap     0.190812  
       6App    0.191943    15Ap     0.193157    16Ap     0.206938  
      17Ap     0.215448    18Ap     0.237045     7App    0.246058  
      19Ap     0.260304     8App    0.267816    20Ap     0.269194  
      21Ap     0.284422    22Ap     0.295547    23Ap     0.298041  
       9App    0.313721    10App    0.317267    24Ap     0.326858  
      11App    0.340847    25Ap     0.341589    26Ap     0.343414  
      12App    0.345175    27Ap     0.346381    28Ap     0.358278  
      29Ap     0.362165    30Ap     0.372790    13App    0.383579  
      31Ap     0.398183    32Ap     0.400608    14App    0.401502  
      15App    0.411259    33Ap     0.419305    34Ap     0.435019  
      16App    0.437531    35Ap     0.441167    36Ap     0.457651  
      17App    0.469908    37Ap     0.471383    38Ap     0.474111  
      39Ap     0.480191    18App    0.503731    40Ap     0.511002  
      19App    0.523675    41Ap     0.524179    42Ap     0.536090  
      43Ap     0.540363    20App    0.543797    21App    0.544299  
      44Ap     0.550892    22App    0.561401    45Ap     0.567779  
      46Ap     0.579645    47Ap     0.586244    48Ap     0.608813  
      49Ap     0.624198    50Ap     0.631908    23App    0.635319  
      51Ap     0.644249    24App    0.653660    52Ap     0.659315  
      53Ap     0.675122    54Ap     0.684103    25App    0.701782  
      55Ap     0.705242    26App    0.705585    56Ap     0.714547  
      27App    0.716343    57Ap     0.724152    28App    0.726126  
      29App    0.730963    58Ap     0.733895    59Ap     0.742934  
      30App    0.753115    60Ap     0.760824    31App    0.776318  
      61Ap     0.777464    62Ap     0.785299    63Ap     0.803602  
      64Ap     0.811659    65Ap     0.830141    66Ap     0.847000  
      32App    0.852506    67Ap     0.863070    68Ap     0.867024  
      33App    0.889644    69Ap     0.906783    34App    0.908787  
      70Ap     0.945613    71Ap     0.950219    35App    0.977496  
      72Ap     0.977671    73Ap     0.994796    74Ap     1.020074  
      75Ap     1.033704    76Ap     1.076908    77Ap     1.090057  
      78Ap     1.105549    36App    1.116205    79Ap     1.177919  
      80Ap     1.224048    81Ap     1.291913    37App    1.308812  
      82Ap     1.335500    38App    1.368628    83Ap     1.372342  
      84Ap     1.386329    39App    1.386536    85Ap     1.386537  
      40App    1.386541    41App    1.386647    86Ap     1.387263  
      87Ap     1.390669    88Ap     1.398316    42App    1.399471  
      89Ap     1.416905    43App    1.444715    90Ap     1.447393  
      91Ap     1.453552    44App    1.472811    92Ap     1.474340  
      45App    1.480236    93Ap     1.496913    94Ap     1.511556  
      46App    1.512390    95Ap     1.559042    96Ap     1.560844  
      47App    1.571193    97Ap     1.580118    48App    1.599401  
      98Ap     1.611745    99Ap     1.624736   100Ap     1.635978  
      49App    1.637157    50App    1.661016   101Ap     1.671660  
     102Ap     1.675497   103Ap     1.686942    51App    1.691958  
      52App    1.695561   104Ap     1.698791   105Ap     1.701723  
     106Ap     1.724022    53App    1.736338   107Ap     1.754348  
     108Ap     1.767708    54App    1.782259   109Ap     1.796691  
     110Ap     1.812340   111Ap     1.836793   112Ap     1.865471  
      55App    1.873787   113Ap     1.874746   114Ap     1.893037  
      56App    1.919123   115Ap     1.926443    57App    2.007718  
     116Ap     2.010043    58App    2.027886   117Ap     2.028160  
      59App    2.034029   118Ap     2.041378   119Ap     2.058497  
     120Ap     2.060242   121Ap     2.126041    60App    2.141691  
     122Ap     2.145029   123Ap     2.203424    61App    2.208483  
     124Ap     2.236284    62App    2.243115   125Ap     2.354953  
     126Ap     2.382934    63App    2.443986   127Ap     2.448095  
      64App    2.458392   128Ap     2.481399   129Ap     2.536591  
     130Ap     2.567156   131Ap     2.580720    65App    2.664738  
     132Ap     2.675741    66App    2.746252   133Ap     2.772359  
     134Ap     2.851729   135Ap     2.930707   136Ap     2.956325  
     137Ap     3.115667   138Ap     3.164382   139Ap     3.175194  
     140Ap     3.292831   141Ap     3.319372   142Ap     3.526086  
     143Ap     3.574420    67App    3.699817   144Ap     3.722913  
      68App    3.748500   145Ap     3.748500    69App    3.748501  
     146Ap     3.748528    70App    3.748543   147Ap     3.748874  
     148Ap     3.751694    71App    3.775825    72App    3.819550  
      73App    3.892282   149Ap     3.908015    74App    3.913511  
      75App    3.930013    76App    3.951515   150Ap     3.972706  
      77App    3.995676   151Ap     4.007799    78App    4.089517  
     152Ap     4.091453    79App    4.097800   153Ap     4.116238  
     154Ap     4.130824   155Ap     4.193329   156Ap     4.215295  
      80App    4.247270   157Ap     4.265613   158Ap     4.293996  
      81App    4.308315   159Ap     4.313682   160Ap     4.381046  
      82App    4.389204    83App    4.430300   161Ap     4.437676  
      84App    4.458060   162Ap     4.474333   163Ap     4.513671  
      85App    4.546923   164Ap     4.553442   165Ap     4.612508  
     166Ap     4.643547    86App    4.655130    87App    4.660870  
     167Ap     4.663919    88App    4.687563   168Ap     4.708973  
      89App    4.719302   169Ap     4.732576    90App    4.753636  
      91App    4.763178   170Ap     4.772337   171Ap     4.790370  
     172Ap     4.808867   173Ap     4.846250    92App    4.851119  
     174Ap     4.858196    93App    4.859664    94App    4.893184  
      95App    4.901557   175Ap     4.907058    96App    4.920488  
     176Ap     4.921072   177Ap     4.928878    97App    4.940594  
     178Ap     4.942391    98App    4.944474   179Ap     4.956190  
      99App    4.980843   180Ap     4.994021   181Ap     5.027721  
     182Ap     5.042546   183Ap     5.076249   100App    5.083846  
     184Ap     5.094893   101App    5.111054   185Ap     5.153105  
     186Ap     5.179838   102App    5.186895   187Ap     5.245462  
     188Ap     5.249818   103App    5.296133   189Ap     5.301745  
     190Ap     5.337548   191Ap     5.378634   192Ap     5.449569  
     193Ap     5.473636   194Ap     5.505451   104App    5.506385  
     195Ap     5.552138   196Ap     5.572644   197Ap     5.621946  
     198Ap     5.692351   199Ap     5.798283   200Ap     5.848987  
     201Ap     5.873250   202Ap     5.929818   203Ap     5.945241  
     105App    5.992603   204Ap     6.079517   106App    6.106066  
     205Ap     6.217667   206Ap     6.227861   107App    6.248605  
     108App    6.332396   207Ap     6.368509   109App    6.388455  
     110App    6.468334   208Ap     6.488670   111App    6.492715  
     112App    6.531196   209Ap     6.569147   113App    6.616256  
     210Ap     6.637906   114App    6.772871   211Ap     6.778261  
     115App    6.810460   212Ap     6.811267   213Ap     6.950660  
     214Ap     6.991488   116App    7.078556   215Ap     7.134194  
     216Ap     7.153013   117App    7.219832   118App    7.313354  
     217Ap     7.321812   119App    7.356692   120App    7.399952  
     121App    7.433258   122App    7.438631   218Ap     7.475530  
     123App    7.534995   124App    7.582720   219Ap     7.611774  
     220Ap     7.689108   125App    7.766915   221Ap     7.853753  
     126App    7.916059   222Ap     7.941393   223Ap     7.974845  
     224Ap     8.071180   225Ap     8.116816   226Ap     8.189204  
     227Ap     8.350620   228Ap     8.390941   229Ap     8.699909  
     230Ap     8.738837   231Ap     8.845181   232Ap     8.870339  
     233Ap     8.949285   234Ap     9.450182   235Ap     9.482408  
     236Ap     9.528334   237Ap     9.602372   238Ap     9.823919  
     239Ap     9.851556   240Ap    11.500102   241Ap    11.686703  
     242Ap    14.958161   243Ap    15.004759   244Ap    15.362344  
     127App   35.494590   245Ap    35.497205   246Ap    35.522458  
     247Ap    43.713805   248Ap    67.386492   249Ap    67.578312  
     250Ap    94.706210   251Ap    94.781020   252Ap    95.242271  
     253Ap   118.942621  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74386042558876

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6233006553921996
    Two-Electron Energy =                 227.8794402298034072
    Total Energy =                       -296.7438604255887640



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:   313.2307      Y:    97.0954      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -325.7626      Y:  -100.9799      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.5319      Y:    -3.8845      Z:     0.0000     Total:    13.1201

  Dipole Moment: [D]
     X:   -31.8528      Y:    -9.8735      Z:     0.0000     Total:    33.3480


*** tstop() called on g5 at Tue Mar 12 16:09:58 2019
Module time:
	user time   =      54.83 seconds =       0.91 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    6779.85 seconds =     113.00 minutes
	system time =     112.23 seconds =       1.87 minutes
	total time  =       2368 seconds =      39.47 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:09:58 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7438604255887640 [Eh]
	 Singles Energy            =      -0.0000000000002874 [Eh]
	 Same-Spin Energy          =      -0.2115516060930836 [Eh]
	 Opposite-Spin Energy      =      -0.3799473648232849 [Eh]
	 Correlation Energy        =      -0.5914989709166558 [Eh]
	 Total Energy              =    -297.3353593965053960 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705172020310278 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4559368377879419 [Eh]
	 SCS Correlation Energy    =      -0.5264540398192570 [Eh]
	 SCS Total Energy          =    -297.2703144654080347 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:10:03 2019
Module time:
	user time   =      12.45 seconds =       0.21 minutes
	system time =       0.39 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6792.31 seconds =     113.21 minutes
	system time =     112.62 seconds =       1.88 minutes
	total time  =       2373 seconds =      39.55 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33535939650540)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:10:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.630181981232     2.055225915452     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13742  B =      0.00273  C =      0.00268 [cm^-1]
  Rotational constants: A =   4119.62820  B =     81.85963  C =     80.30688 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798199933E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127538759711   -2.41091e+02   8.26424e-02 
   @DF-RHF iter   1:  -243.22959497258248   -2.13832e+00   1.05275e-02 
   @DF-RHF iter   2:  -243.36106734481530   -1.31472e-01   4.34937e-03 DIIS
   @DF-RHF iter   3:  -243.38496541260650   -2.38981e-02   1.03676e-03 DIIS
   @DF-RHF iter   4:  -243.38723349376346   -2.26808e-03   2.60241e-04 DIIS
   @DF-RHF iter   5:  -243.38738365587045   -1.50162e-04   9.28280e-05 DIIS
   @DF-RHF iter   6:  -243.38740862651738   -2.49706e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38740987681044   -1.25029e-06   5.96247e-06 DIIS
   @DF-RHF iter   8:  -243.38740996547574   -8.86653e-08   1.57443e-06 DIIS
   @DF-RHF iter   9:  -243.38740997212290   -6.64716e-09   4.42878e-07 DIIS
   @DF-RHF iter  10:  -243.38740997270594   -5.83043e-10   1.56710e-07 DIIS
   @DF-RHF iter  11:  -243.38740997277179   -6.58531e-11   4.48047e-08 DIIS
   @DF-RHF iter  12:  -243.38740997277839   -6.59384e-12   1.74340e-08 DIIS
   @DF-RHF iter  13:  -243.38740997277947   -1.08002e-12   5.98820e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.014287     5App    0.006777    18Ap     0.022185  
      19Ap     0.028624    20Ap     0.053215    21Ap     0.077973  
      22Ap     0.086937    23Ap     0.115140     6App    0.116607  
      24Ap     0.120759    25Ap     0.177984    26Ap     0.178390  
       7App    0.179273    27Ap     0.183631    28Ap     0.222869  
      29Ap     0.313989    30Ap     0.324666    31Ap     0.368684  
       8App    0.470427    32Ap     0.496689    33Ap     0.519169  
       9App    0.533818    34Ap     0.545037    35Ap     0.564749  
      36Ap     0.574584    37Ap     0.696922    38Ap     0.701336  
      10App    0.723508    39Ap     0.724401    40Ap     0.742660  
      41Ap     0.775825    42Ap     0.787377    11App    0.817742  
      12App    0.839295    43Ap     0.860271    44Ap     0.883377  
      45Ap     0.904600    13App    0.927060    46Ap     0.935083  
      47Ap     0.945475    48Ap     0.995857    49Ap     0.996271  
      14App    0.996380    15App    0.997700    50Ap     0.997701  
      51Ap     1.097804    16App    1.098881    52Ap     1.098994  
      53Ap     1.101141    54Ap     1.120207    55Ap     1.194994  
      17App    1.219654    18App    1.288362    56Ap     1.296636  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404443    58Ap     1.433818    59Ap     1.514938  
      22App    1.618360    23App    1.666594    60Ap     1.743727  
      61Ap     1.785158    24App    1.849555    62Ap     1.882325  
      25App    1.891279    63Ap     1.927335    26App    1.939906  
      64Ap     1.951715    65Ap     1.975875    66Ap     2.000967  
      67Ap     2.012888    27App    2.066012    68Ap     2.093270  
      69Ap     2.106246    70Ap     2.164343    71Ap     2.269416  
      72Ap     2.330469    73Ap     2.414679    28App    2.423634  
      74Ap     2.430793    75Ap     2.500289    76Ap     2.561460  
      29App    2.595255    77Ap     2.629682    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801488  
      33App    2.927552    34App    2.972886    79Ap     3.067581  
      35App    3.115647    80Ap     3.138226    81Ap     3.164577  
      82Ap     3.182223    83Ap     3.257540    84Ap     3.337859  
      85Ap     3.386225    86Ap     3.419367    87Ap     3.808510  
      88Ap     3.872645    89Ap     7.747994    36App    7.748020  
      90Ap     7.749088    91Ap     9.163541    92Ap    10.179611  
      93Ap    10.179678    37App   10.179699    38App   10.179955  
      94Ap    10.179955    39App   53.962477    95Ap    53.962592  
      96Ap    53.968180    97Ap   128.347181  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740997277947

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388044151468193
    Two-Electron Energy =                 266.1083625580400280
    Total Energy =                       -243.3874099727794373


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.630181981232     2.055225915452     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13742  B =      0.00273  C =      0.00268 [cm^-1]
  Rotational constants: A =   4119.62820  B =     81.85963  C =     80.30688 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5396206102E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52222292263235   -2.43522e+02   1.33539e-02 
   @DF-RHF iter   1:  -243.66289476285013   -1.40672e-01   4.22379e-04 
   @DF-RHF iter   2:  -243.66383068722189   -9.35924e-04   7.48381e-05 DIIS
   @DF-RHF iter   3:  -243.66389438151279   -6.36943e-05   2.75815e-05 DIIS
   @DF-RHF iter   4:  -243.66390384719753   -9.46568e-06   7.09490e-06 DIIS
   @DF-RHF iter   5:  -243.66390480902305   -9.61826e-07   1.83217e-06 DIIS
   @DF-RHF iter   6:  -243.66390486078569   -5.17626e-08   6.80359e-07 DIIS
   @DF-RHF iter   7:  -243.66390486949484   -8.70915e-09   1.35984e-07 DIIS
   @DF-RHF iter   8:  -243.66390486983846   -3.43618e-10   5.52905e-08 DIIS
   @DF-RHF iter   9:  -243.66390486989656   -5.80940e-11   1.33708e-08 DIIS
   @DF-RHF iter  10:  -243.66390486990181   -5.25802e-12   5.25759e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787253  
       4Ap   -11.595720     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084956    18Ap    -0.058734    19Ap    -0.050764  
      20Ap    -0.029923     5App   -0.028320    21Ap    -0.021624  
       6App   -0.012309    22Ap    -0.010320    23Ap    -0.007649  
      24Ap    -0.002117     7App    0.017386    25Ap     0.017845  
      26Ap     0.038437     8App    0.047556    27Ap     0.048029  
      28Ap     0.059747     9App    0.061005    29Ap     0.073555  
      10App    0.075087    30Ap     0.095227    31Ap     0.101840  
      11App    0.110659    32Ap     0.117082    12App    0.120523  
      13App    0.124281    33Ap     0.124500    34Ap     0.125512  
      35Ap     0.135483    14App    0.143182    36Ap     0.145325  
      37Ap     0.152433    15App    0.153043    38Ap     0.161896  
      39Ap     0.162859    40Ap     0.169430    41Ap     0.176674  
      16App    0.178033    17App    0.188241    42Ap     0.203197  
      43Ap     0.210920    44Ap     0.219951    45Ap     0.222193  
      18App    0.224169    46Ap     0.236796    47Ap     0.242260  
      48Ap     0.255380    19App    0.255534    49Ap     0.272425  
      20App    0.274232    50Ap     0.276357    51Ap     0.295814  
      21App    0.304438    52Ap     0.313537    53Ap     0.317235  
      54Ap     0.327510    22App    0.329214    23App    0.335845  
      55Ap     0.344117    56Ap     0.346553    57Ap     0.359295  
      58Ap     0.374081    59Ap     0.378179    24App    0.378562  
      60Ap     0.399512    25App    0.407018    61Ap     0.408124  
      62Ap     0.416605    63Ap     0.426646    64Ap     0.429730  
      26App    0.439925    65Ap     0.444915    66Ap     0.457082  
      27App    0.471514    67Ap     0.484509    28App    0.511741  
      68Ap     0.514800    69Ap     0.525687    29App    0.537445  
      30App    0.558182    70Ap     0.559417    71Ap     0.568732  
      31App    0.596647    72Ap     0.601527    32App    0.609916  
      73Ap     0.620816    74Ap     0.628911    75Ap     0.630180  
      33App    0.631074    34App    0.635462    76Ap     0.641837  
      77Ap     0.646751    35App    0.654239    78Ap     0.656054  
      79Ap     0.690703    80Ap     0.703294    81Ap     0.713465  
      36App    0.737659    82Ap     0.748911    83Ap     0.757770  
      37App    0.759543    84Ap     0.767625    38App    0.785266  
      85Ap     0.787463    86Ap     0.806161    87Ap     0.816855  
      88Ap     0.852619    89Ap     0.864206    90Ap     0.880951  
      91Ap     0.919859    39App    0.927057    92Ap     0.943179  
      93Ap     0.955716    40App    0.961220    94Ap     0.974749  
      41App    0.980470    95Ap     1.002402    96Ap     1.014488  
      97Ap     1.030247    42App    1.054932    43App    1.065205  
      98Ap     1.069858    44App    1.088790    99Ap     1.103579  
      45App    1.111020   100Ap     1.123794   101Ap     1.135646  
      46App    1.165251   102Ap     1.172739   103Ap     1.198381  
      47App    1.204446   104Ap     1.223627    48App    1.238830  
     105Ap     1.282079    49App    1.284929   106Ap     1.298979  
     107Ap     1.336902   108Ap     1.365901    50App    1.366464  
     109Ap     1.377718   110Ap     1.406336   111Ap     1.435373  
     112Ap     1.459889   113Ap     1.490451    51App    1.504450  
     114Ap     1.514156    52App    1.549665   115Ap     1.568191  
     116Ap     1.598099   117Ap     1.618962   118Ap     1.632673  
      53App    1.639423   119Ap     1.666909    54App    1.677692  
      55App    1.713197   120Ap     1.731133   121Ap     1.844757  
      56App    1.849735    57App    1.877108   122Ap     1.880006  
     123Ap     1.889176    58App    1.889274    59App    1.889803  
     124Ap     1.890004   125Ap     1.890796    60App    1.890799  
      61App    1.891243   126Ap     1.891910   127Ap     1.919006  
     128Ap     1.930473   129Ap     1.943202    62App    1.978570  
     130Ap     1.985686   131Ap     1.990375   132Ap     2.001169  
     133Ap     2.038187   134Ap     2.103451    63App    2.174456  
      64App    2.224179   135Ap     2.224414    65App    2.228521  
     136Ap     2.233385   137Ap     2.235437   138Ap     2.255819  
     139Ap     2.295523   140Ap     2.383375   141Ap     2.405723  
     142Ap     2.445210   143Ap     2.528440    66App    2.546933  
      67App    2.601557   144Ap     2.624213    68App    2.688998  
     145Ap     2.741599   146Ap     2.797737   147Ap     2.824781  
     148Ap     2.875354    69App    2.883685   149Ap     2.905317  
     150Ap     2.926849   151Ap     2.973322    70App    2.991855  
      71App    3.001921   152Ap     3.028891   153Ap     3.042661  
     154Ap     3.054522    72App    3.064230    73App    3.138000  
     155Ap     3.156888    74App    3.157910    75App    3.185938  
     156Ap     3.202702   157Ap     3.233163   158Ap     3.270767  
      76App    3.281093   159Ap     3.283207   160Ap     3.286154  
      77App    3.294326    78App    3.299017    79App    3.325466  
     161Ap     3.330203    80App    3.351401   162Ap     3.361875  
     163Ap     3.416677   164Ap     3.426562   165Ap     3.462845  
      81App    3.486649    82App    3.521561   166Ap     3.547601  
     167Ap     3.565086   168Ap     3.586675    83App    3.589687  
      84App    3.628983   169Ap     3.637793    85App    3.657159  
     170Ap     3.662682   171Ap     3.692563    86App    3.735192  
     172Ap     3.743916   173Ap     3.798744    87App    3.822414  
     174Ap     3.875976    88App    3.901482   175Ap     3.929550  
      89App    3.932243   176Ap     3.942366    90App    4.018195  
     177Ap     4.031799    91App    4.042457   178Ap     4.050891  
     179Ap     4.093202   180Ap     4.104090    92App    4.124354  
     181Ap     4.127584    93App    4.179332   182Ap     4.204818  
      94App    4.206252    95App    4.215223   183Ap     4.223519  
     184Ap     4.234088    96App    4.238961   185Ap     4.270970  
      97App    4.287681   186Ap     4.308051    98App    4.344507  
     187Ap     4.355468    99App    4.386855   188Ap     4.427847  
     189Ap     4.430455   100App    4.453917   190Ap     4.465134  
     191Ap     4.504319   192Ap     4.530281   193Ap     4.561471  
     194Ap     4.576767   195Ap     4.603581   196Ap     4.626433  
     101App    4.670808   197Ap     4.711935   198Ap     4.820940  
     199Ap     4.867799   200Ap     4.917184   201Ap     4.939823  
     202Ap     4.943955   102App    4.964260   103App    4.980854  
     203Ap     4.991290   104App    5.014157   204Ap     5.026635  
     105App    5.040258   106App    5.073264   205Ap     5.109211  
     107App    5.141851   108App    5.201900   206Ap     5.243354  
     109App    5.270710   207Ap     5.270914   208Ap     5.333902  
     209Ap     5.384726   110App    5.393025   111App    5.399105  
     210Ap     5.455840   211Ap     5.495812   112App    5.515809  
     212Ap     5.554806   213Ap     5.565807   113App    5.571028  
     114App    5.610188   214Ap     5.632500   215Ap     5.672683  
     115App    5.744125   216Ap     5.773261   116App    5.795018  
     217Ap     5.818386   117App    5.850820   118App    5.866598  
     218Ap     5.884292   219Ap     5.940526   220Ap     5.985689  
     119App    6.012849   221Ap     6.033602   120App    6.085166  
     222Ap     6.105359   223Ap     6.147766   224Ap     6.169867  
     225Ap     6.315871   226Ap     6.441371   227Ap     6.598488  
     228Ap     6.734884   229Ap     6.812989   230Ap     6.968844  
     231Ap     7.046655   232Ap     7.124171   233Ap     7.161199  
     234Ap     7.318439   121App   10.051905   235Ap    10.055404  
     236Ap    10.087120   122App   10.113382   123App   10.113489  
     237Ap    10.113492   238Ap    10.113586   124App   10.113705  
     239Ap    10.113707   240Ap    10.116195   125App   12.590626  
     241Ap    12.590934   126App   12.595332   242Ap    12.601260  
     243Ap    12.614757   244Ap    16.909159   245Ap    24.411519  
     246Ap    24.734038   247Ap    34.012641   248Ap    34.069762  
     249Ap    34.516854   127App   84.043585   250Ap    84.046640  
     251Ap    84.076280   252Ap    88.083069   253Ap   288.897217  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390486990181

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988647586195611
    Two-Electron Energy =                 266.3919280043903655
    Total Energy =                       -243.6639048699018417



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:10:27 2019
Module time:
	user time   =      59.88 seconds =       1.00 minutes
	system time =       0.84 seconds =       0.01 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    6852.22 seconds =     114.20 minutes
	system time =     113.46 seconds =       1.89 minutes
	total time  =       2397 seconds =      39.95 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:10:27 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639048699018133 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392682058138103 [Eh]
	 Opposite-Spin Energy      =      -0.8066867057804897 [Eh]
	 Correlation Energy        =      -1.0459549115944102 [Eh]
	 Total Energy              =    -244.7098597814962204 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797560686046034 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680240469365876 [Eh]
	 SCS Correlation Energy    =      -1.0477801155413011 [Eh]
	 SCS Total Energy          =    -244.7116849854431280 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:10:31 2019
Module time:
	user time   =      13.20 seconds =       0.22 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6865.43 seconds =     114.42 minutes
	system time =     113.95 seconds =       1.90 minutes
	total time  =       2401 seconds =      40.02 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70985978149622)

   ==> 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 g5
*** at Tue Mar 12 16:10:31 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            6.630181981232     2.055225915452     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13742  B =      0.00273  C =      0.00268 [cm^-1]
  Rotational constants: A =   4119.62820  B =     81.85963  C =     80.30688 [MHz]
  Nuclear repulsion =  270.519782330381474

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798199933E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.40942063455520   -2.88409e+02   2.51975e-01 
   @DF-RHF iter   1:  -418.76898605988208   -1.30360e+02   2.44668e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -410.60273826962708    8.16625e+00   2.05606e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.35053857492198   -9.37478e+01   1.15703e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -432.32949121889231    7.20210e+01   8.89398e-02 DIIS
   @DF-RHF iter   5:  -391.61472861070428    4.07148e+01   1.48712e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -392.20598309432626   -5.91254e-01   1.47415e-01 DIIS
   @DF-RHF iter   7:  -498.01097321471718   -1.05805e+02   9.73030e-02 DIIS
   @DF-RHF iter   8:  -499.77029731847978   -1.75932e+00   9.27455e-02 DIIS
   @DF-RHF iter   9:  -500.15472296818814   -3.84426e-01   9.43760e-02 DIIS
   @DF-RHF iter  10:  -517.47985480952264   -1.73251e+01   7.58047e-02 DIIS
   @DF-RHF iter  11:  -519.11786850196063   -1.63801e+00   7.00588e-02 DIIS
   @DF-RHF iter  12:  -520.15739228498535   -1.03952e+00   6.65566e-02 DIIS
   @DF-RHF iter  13:  -522.35028046422565   -2.19289e+00   5.39794e-02 DIIS
   @DF-RHF iter  14:  -539.99830488949522   -1.76480e+01   1.00162e-02 DIIS
   @DF-RHF iter  15:  -540.17090935302417   -1.72604e-01   4.06458e-03 DIIS
   @DF-RHF iter  16:  -540.18829793533382   -1.73886e-02   1.55762e-03 DIIS
   @DF-RHF iter  17:  -540.19259205078095   -4.29412e-03   7.32538e-04 DIIS
   @DF-RHF iter  18:  -540.19350193744594   -9.09887e-04   2.80153e-04 DIIS
   @DF-RHF iter  19:  -540.19365976478707   -1.57827e-04   8.68730e-05 DIIS
   @DF-RHF iter  20:  -540.19367536893412   -1.56041e-05   2.13956e-05 DIIS
   @DF-RHF iter  21:  -540.19367650509753   -1.13616e-06   7.94518e-06 DIIS
   @DF-RHF iter  22:  -540.19367668398024   -1.78883e-07   2.03816e-06 DIIS
   @DF-RHF iter  23:  -540.19367669514122   -1.11610e-08   4.44872e-07 DIIS
   @DF-RHF iter  24:  -540.19367669575217   -6.10953e-10   1.65619e-07 DIIS
   @DF-RHF iter  25:  -540.19367669582562   -7.34417e-11   5.26652e-08 DIIS
   @DF-RHF iter  26:  -540.19367669583801   -1.23919e-11   1.42834e-08 DIIS
   @DF-RHF iter  27:  -540.19367669583869   -6.82121e-13   4.15240e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.721570     2Ap   -15.712310     3Ap   -15.707656  
       4Ap   -11.522522     5Ap   -11.376495     6Ap    -7.515201  
       7Ap    -5.363840     8Ap    -5.363454     1App   -5.363427  
       9Ap    -2.057360    10Ap    -2.057234     2App   -2.057205  
       3App   -2.056810    11Ap    -2.056809    12Ap    -1.447162  
      13Ap    -1.311660    14Ap    -1.297015    15Ap    -1.061255  
      16Ap    -0.961098    17Ap    -0.901243    18Ap    -0.861651  
      19Ap    -0.789466    20Ap    -0.780558     4App   -0.751732  
      21Ap    -0.724967     5App   -0.673193    22Ap    -0.662579  
      23Ap    -0.655760     6App   -0.547377     7App   -0.515259  
      24Ap    -0.185628    25Ap    -0.183428     8App   -0.183234  

    Virtual:                                                              

      26Ap     0.063201     9App    0.084183    27Ap     0.096864  
      28Ap     0.114567    29Ap     0.137045    30Ap     0.153823  
      10App    0.182532    31Ap     0.186575    32Ap     0.201870  
      33Ap     0.260575    34Ap     0.298918    35Ap     0.393526  
      36Ap     0.401487    37Ap     0.445064    11App    0.542986  
      38Ap     0.572150    39Ap     0.587263    40Ap     0.593939  
      12App    0.610308    41Ap     0.622451    42Ap     0.640065  
      43Ap     0.662183    44Ap     0.739987    45Ap     0.744085  
      13App    0.744630    46Ap     0.766385    47Ap     0.775795  
      14App    0.792507    48Ap     0.802548    49Ap     0.810234  
      50Ap     0.810787    15App    0.810856    16App    0.812124  
      51Ap     0.812124    52Ap     0.814914    53Ap     0.847928  
      54Ap     0.879516    17App    0.893200    18App    0.919762  
      55Ap     0.940888    56Ap     0.964243    19App    1.005469  
      57Ap     1.016868    58Ap     1.018160    59Ap     1.178068  
      60Ap     1.194868    61Ap     1.273691    20App    1.293959  
      21App    1.364045    62Ap     1.375378    22App    1.381679  
      23App    1.456866    24App    1.476999    63Ap     1.484152  
      64Ap     1.510042    65Ap     1.589138    25App    1.687673  
      26App    1.742874    66Ap     1.819862    67Ap     1.866326  
      27App    1.923578    68Ap     1.955838    28App    1.966021  
      69Ap     2.002288    29App    2.019529    70Ap     2.028411  
      71Ap     2.052021    72Ap     2.082343    73Ap     2.087077  
      30App    2.140159    74Ap     2.172480    75Ap     2.184266  
      76Ap     2.240746    77Ap     2.347677    78Ap     2.406770  
      31App    2.497184    79Ap     2.500392    80Ap     2.501969  
      81Ap     2.575636    82Ap     2.638719    32App    2.674754  
      83Ap     2.706718    33App    2.731253    34App    2.762984  
      35App    2.854976    84Ap     2.873781    36App    3.003807  
      37App    3.051783    85Ap     3.141519    38App    3.188068  
      86Ap     3.212519    87Ap     3.242128    88Ap     3.263827  
      89Ap     3.334872    90Ap     3.419258    91Ap     3.464269  
      92Ap     3.496509    93Ap     3.889112    94Ap     3.950094  
      39App   19.347868    95Ap    19.347905    96Ap    19.350908  
      97Ap    56.558974  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.19367669583869

   => Energetics <=

    Nuclear Repulsion Energy =            270.5197823303814744
    One-Electron Energy =               -1384.5745949651502542
    Two-Electron Energy =                 573.8611359389300333
    Total Energy =                       -540.1936766958386897


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.630181981232     2.055225915452     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13742  B =      0.00273  C =      0.00268 [cm^-1]
  Rotational constants: A =   4119.62820  B =     81.85963  C =     80.30688 [MHz]
  Nuclear repulsion =  270.519782330381474

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5396206102E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.33293477317363   -5.40333e+02   1.34151e-02 
   @DF-RHF iter   1:  -540.48772139984158   -1.54787e-01   4.59458e-04 
   @DF-RHF iter   2:  -540.48985300690492   -2.13161e-03   9.43922e-05 DIIS
   @DF-RHF iter   3:  -540.49005642489124   -2.03418e-04   3.62980e-05 DIIS
   @DF-RHF iter   4:  -540.49008156925879   -2.51444e-05   1.08524e-05 DIIS
   @DF-RHF iter   5:  -540.49008547379151   -3.90453e-06   2.55387e-06 DIIS
   @DF-RHF iter   6:  -540.49008566728060   -1.93489e-07   1.03591e-06 DIIS
   @DF-RHF iter   7:  -540.49008571182310   -4.45425e-08   2.33149e-07 DIIS
   @DF-RHF iter   8:  -540.49008571541435   -3.59125e-09   1.03474e-07 DIIS
   @DF-RHF iter   9:  -540.49008571587080   -4.56453e-10   2.23818e-08 DIIS
   @DF-RHF iter  10:  -540.49008571589411   -2.33058e-11   8.71682e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.715152     2Ap   -15.707887     3Ap   -15.700994  
       4Ap   -11.515266     5Ap   -11.367301     6Ap    -7.549021  
       7Ap    -5.397503     8Ap    -5.397055     1App   -5.397023  
       9Ap    -2.091436    10Ap    -2.091280     2App   -2.091244  
       3App   -2.090746    11Ap    -2.090746    12Ap    -1.455028  
      13Ap    -1.320536    14Ap    -1.306397    15Ap    -1.066402  
      16Ap    -0.963261    17Ap    -0.896608    18Ap    -0.857259  
      19Ap    -0.784470    20Ap    -0.775741     4App   -0.748265  
      21Ap    -0.719293    22Ap    -0.691413     5App   -0.669903  
      23Ap    -0.653167     6App   -0.543842     7App   -0.511837  
      24Ap    -0.210568    25Ap    -0.209148     8App   -0.209006  

    Virtual:                                                              

      26Ap    -0.008091    27Ap     0.020025    28Ap     0.034718  
      29Ap     0.061774     9App    0.062728    30Ap     0.063314  
      31Ap     0.075825    10App    0.080846    11App    0.107814  
      32Ap     0.110029    33Ap     0.119169    34Ap     0.126118  
      12App    0.128665    35Ap     0.129239    13App    0.137457  
      36Ap     0.137487    37Ap     0.163230    14App    0.168794  
      38Ap     0.177126    39Ap     0.181297    15App    0.185221  
      40Ap     0.190856    41Ap     0.208383    16App    0.216153  
      42Ap     0.228795    43Ap     0.235526    44Ap     0.240475  
      45Ap     0.247110    17App    0.255332    46Ap     0.256036  
      18App    0.257071    19App    0.267761    47Ap     0.267977  
      20App    0.275068    48Ap     0.277039    49Ap     0.285380  
      50Ap     0.291848    51Ap     0.297919    21App    0.300751  
      52Ap     0.308444    53Ap     0.319473    54Ap     0.324370  
      22App    0.325442    55Ap     0.345981    56Ap     0.349567  
      23App    0.357802    57Ap     0.372787    24App    0.383732  
      58Ap     0.389880    59Ap     0.391518    25App    0.399448  
      60Ap     0.402215    26App    0.410332    61Ap     0.415503  
      62Ap     0.426137    63Ap     0.435320    64Ap     0.447655  
      65Ap     0.450278    27App    0.454325    66Ap     0.463221  
      28App    0.465042    67Ap     0.477077    29App    0.487439  
      68Ap     0.492322    69Ap     0.498340    70Ap     0.502442  
      71Ap     0.505407    30App    0.513385    72Ap     0.524214  
      73Ap     0.534703    74Ap     0.542960    31App    0.554694  
      75Ap     0.584389    32App    0.590698    76Ap     0.597672  
      77Ap     0.605710    33App    0.612412    34App    0.630057  
      78Ap     0.636261    79Ap     0.639644    35App    0.642509  
      80Ap     0.645252    36App    0.650758    81Ap     0.654093  
      82Ap     0.665870    37App    0.687963    83Ap     0.697064  
      84Ap     0.717593    38App    0.725464    85Ap     0.762577  
      86Ap     0.782233    87Ap     0.788634    39App    0.809575  
      88Ap     0.823196    89Ap     0.830711    40App    0.839245  
      90Ap     0.840459    91Ap     0.858823    41App    0.863917  
      92Ap     0.875822    93Ap     0.887186    94Ap     0.914715  
      95Ap     0.939255    96Ap     0.947502    97Ap     0.970481  
      98Ap     1.001747    42App    1.002558    99Ap     1.023571  
     100Ap     1.033129    43App    1.036882   101Ap     1.054832  
      44App    1.062394   102Ap     1.080859   103Ap     1.096922  
     104Ap     1.111655    45App    1.131731    46App    1.141822  
     105Ap     1.147704    47App    1.166117    48App    1.191111  
     106Ap     1.201692   107Ap     1.216568   108Ap     1.247115  
      49App    1.247863   109Ap     1.275028    50App    1.280717  
     110Ap     1.301432    51App    1.302888    52App    1.303308  
     111Ap     1.303359   112Ap     1.304003    53App    1.304217  
     113Ap     1.304229    54App    1.315838   114Ap     1.316591  
      55App    1.361405   115Ap     1.363165   116Ap     1.375426  
     117Ap     1.415854    56App    1.444701   118Ap     1.446644  
     119Ap     1.452456   120Ap     1.486797   121Ap     1.511854  
     122Ap     1.544146   123Ap     1.577071    57App    1.583119  
     124Ap     1.593406    58App    1.612378   125Ap     1.617787  
      59App    1.628825   126Ap     1.647307   127Ap     1.660184  
     128Ap     1.684832   129Ap     1.695355   130Ap     1.706752  
      60App    1.713049   131Ap     1.748107    61App    1.757689  
      62App    1.789102   132Ap     1.804315   133Ap     1.926694  
      63App    1.929216    64App    1.945533   134Ap     1.946592  
      65App    1.951424   135Ap     1.956926    66App    1.969045  
     136Ap     1.972360   137Ap     2.006692   138Ap     2.020033  
      67App    2.059164   139Ap     2.061055   140Ap     2.070701  
     141Ap     2.083015   142Ap     2.117990   143Ap     2.183524  
      68App    2.250918   144Ap     2.323239   145Ap     2.375675  
     146Ap     2.463140   147Ap     2.485241   148Ap     2.525214  
     149Ap     2.609102    69App    2.627288    70App    2.680926  
     150Ap     2.703496    71App    2.767867   151Ap     2.822503  
     152Ap     2.875169   153Ap     2.900991    72App    2.956764  
     154Ap     2.958091   155Ap     2.987777   156Ap     3.001735  
     157Ap     3.053753    73App    3.064536    74App    3.079657  
     158Ap     3.106276   159Ap     3.120970   160Ap     3.134950  
      75App    3.144520    76App    3.211652    77App    3.231847  
     161Ap     3.235568    78App    3.266308   162Ap     3.280074  
     163Ap     3.313270   164Ap     3.349210    79App    3.361573  
     165Ap     3.362710   166Ap     3.371113    80App    3.372782  
      81App    3.377746    82App    3.403945   167Ap     3.405803  
      83App    3.432216   168Ap     3.437688   169Ap     3.494523  
     170Ap     3.505505   171Ap     3.543382    84App    3.558500  
      85App    3.599380   172Ap     3.628256   173Ap     3.644591  
     174Ap     3.663179    86App    3.664701   175Ap     3.664996  
      87App    3.665007   176Ap     3.665236    88App    3.665591  
     177Ap     3.665593   178Ap     3.670537    89App    3.671341  
      90App    3.704164   179Ap     3.719258    91App    3.732083  
     180Ap     3.741199   181Ap     3.770842    92App    3.816547  
     182Ap     3.825007   183Ap     3.874005    93App    3.900848  
     184Ap     3.950814    94App    3.978441   185Ap     4.005190  
      95App    4.019314   186Ap     4.020096    96App    4.094820  
     187Ap     4.111949    97App    4.122429   188Ap     4.128948  
     189Ap     4.174818   190Ap     4.205977    98App    4.205981  
      99App    4.254982   100App    4.282679   191Ap     4.283685  
     101App    4.300060   192Ap     4.301396   193Ap     4.310286  
     102App    4.318089   194Ap     4.351613   103App    4.367383  
     195Ap     4.392779   104App    4.422554   196Ap     4.432373  
     105App    4.463516   197Ap     4.506350   198Ap     4.507391  
     106App    4.527686   199Ap     4.544721   200Ap     4.580880  
     201Ap     4.610615   202Ap     4.640318   203Ap     4.657239  
     204Ap     4.682062   205Ap     4.704264   107App    4.744825  
     206Ap     4.794049   207Ap     4.844621   208Ap     4.896694  
     209Ap     4.949886   210Ap     4.991863   211Ap     5.015760  
     212Ap     5.029624   108App    5.048670   109App    5.056097  
     213Ap     5.072503   110App    5.091264   214Ap     5.105104  
     111App    5.119401   112App    5.157821   215Ap     5.191486  
     113App    5.219542   114App    5.278193   216Ap     5.322087  
     217Ap     5.345226   115App    5.346624   218Ap     5.415426  
     219Ap     5.460141   116App    5.473738   117App    5.475988  
     220Ap     5.534064   221Ap     5.573867   118App    5.595673  
     222Ap     5.633337   119App    5.643615   223Ap     5.643629  
     120App    5.688273   224Ap     5.707597   225Ap     5.751926  
     121App    5.824244   226Ap     5.850402   122App    5.874715  
     227Ap     5.898260   123App    5.924578   124App    5.945565  
     228Ap     5.959004   229Ap     6.024063   230Ap     6.067816  
     125App    6.096382   231Ap     6.114195   126App    6.164744  
     232Ap     6.182922   233Ap     6.227238   234Ap     6.249449  
     235Ap     6.397120   236Ap     6.522939   237Ap     6.680015  
     238Ap     6.813372   239Ap     6.895654   240Ap     7.052616  
     241Ap     7.128115   242Ap     7.204443   243Ap     7.240905  
     244Ap     7.399406   245Ap    24.491733   246Ap    24.807121  
     247Ap    34.090796   248Ap    34.153064   249Ap    34.597393  
     127App   35.411144   250Ap    35.413741   251Ap    35.438905  
     252Ap    43.630259   253Ap   118.859046  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49008571589411

   => Energetics <=

    Nuclear Repulsion Energy =            270.5197823303814744
    One-Electron Energy =               -1384.4301403728061359
    Two-Electron Energy =                 573.4202723265304940
    Total Energy =                       -540.4900857158941108



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:   313.2307      Y:    97.0954      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -325.0274      Y:  -100.2057      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.7967      Y:    -3.1104      Z:     0.0000     Total:    12.1998

  Dipole Moment: [D]
     X:   -29.9841      Y:    -7.9058      Z:     0.0000     Total:    31.0089


*** tstop() called on g5 at Tue Mar 12 16:10:54 2019
Module time:
	user time   =      63.97 seconds =       1.07 minutes
	system time =       0.95 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    6929.43 seconds =     115.49 minutes
	system time =     114.90 seconds =       1.92 minutes
	total time  =       2424 seconds =      40.40 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:10:54 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4900857158941108 [Eh]
	 Singles Energy            =      -0.0000000000001828 [Eh]
	 Same-Spin Energy          =      -0.4511019608631143 [Eh]
	 Opposite-Spin Energy      =      -1.1869874655315640 [Eh]
	 Correlation Energy        =      -1.6380894263948609 [Eh]
	 Total Energy              =    -542.1281751422890238 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503673202877047 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4243849586378767 [Eh]
	 SCS Correlation Energy    =      -1.5747522789257642 [Eh]
	 SCS Total Energy          =    -542.0648379948198681 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:10:59 2019
Module time:
	user time   =      16.62 seconds =       0.28 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6946.05 seconds =     115.77 minutes
	system time =     115.49 seconds =       1.92 minutes
	total time  =       2429 seconds =      40.48 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.12817514228902)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045219178002        0.000000000000        0.000000000000
        2     -542.128175142289      -52.055655672009      -52.055655672009

   => 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]: 5.0   -52.055656
Molecule: Setting geometry variable R to 5.100000


   ===> 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 g5
*** at Tue Mar 12 16:11:00 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.730010760857     2.061075253761     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13726  B =      0.00266  C =      0.00261 [cm^-1]
  Rotational constants: A =   4115.03875  B =     79.63864  C =     78.16659 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798307638E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.92649907043351   -3.09265e+01   2.37465e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -155.31701686098867   -1.24391e+02   2.67578e-01 
   @DF-RHF iter   2:  -290.16922421429587   -1.34852e+02   1.59480e-01 DIIS
   @DF-RHF iter   3:  -295.12428549930758   -4.95506e+00   3.33984e-02 DIIS
   @DF-RHF iter   4:  -296.67769765911390   -1.55341e+00   8.13451e-03 DIIS
   @DF-RHF iter   5:  -296.72221901529167   -4.45214e-02   1.66530e-03 DIIS
   @DF-RHF iter   6:  -296.72491346256641   -2.69445e-03   1.10170e-04 DIIS
   @DF-RHF iter   7:  -296.72493414860691   -2.06860e-05   1.91852e-05 DIIS
   @DF-RHF iter   8:  -296.72493468621411   -5.37607e-07   2.32485e-06 DIIS
   @DF-RHF iter   9:  -296.72493469977604   -1.35619e-08   1.64232e-07 DIIS
   @DF-RHF iter  10:  -296.72493469993725   -1.61208e-10   6.23641e-08 DIIS
   @DF-RHF iter  11:  -296.72493469994578   -8.52651e-12   2.62640e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432992     2Ap    -5.281392     3Ap    -5.281359  
       1App   -5.281358     4Ap    -1.974903     5Ap    -1.974892  
       2App   -1.974891     3App   -1.974857     6Ap    -1.974857  
       7Ap    -0.580534     4App   -0.102170     8Ap    -0.102169  
       9Ap    -0.102119  

    Virtual:                                                              

      10Ap     0.151903    11Ap     0.201763    12Ap     0.232358  
      13Ap     0.286109     5App    0.298809    14Ap     0.301156  
      15Ap     0.356097    16Ap     0.391194    17Ap     0.403848  
       6App    0.458301    18Ap     0.461525    19Ap     0.542163  
      20Ap     0.560848     7App    0.585880    21Ap     0.601291  
      22Ap     0.658288    23Ap     0.669839     8App    0.679079  
      24Ap     0.709783     9App    0.760417    25Ap     0.763722  
      26Ap     0.824892    10App    0.825150    27Ap     0.828114  
      28Ap     0.831205    29Ap     0.843631    11App    0.893161  
      30Ap     0.893161    12App    0.893164    31Ap     0.893164  
      32Ap     0.893176    13App    0.919102    33Ap     0.964437  
      34Ap     0.987377    35Ap     1.050177    36Ap     1.143893  
      37Ap     1.168904    38Ap     1.294030    39Ap     1.343266  
      14App    1.587089    40Ap     1.648953    41Ap     1.722134  
      42Ap     1.749603    43Ap     1.801067    44Ap     1.811977  
      45Ap     1.838053    46Ap     1.920551    47Ap     2.006614  
      15App    2.007283    16App    2.097977    48Ap     2.122248  
      17App    2.123523    49Ap     2.155221    18App    2.213280  
      50Ap     2.238673    19App    2.247805    51Ap     2.272863  
      20App    2.284714    52Ap     2.331899    21App    2.341979  
      53Ap     2.389586    54Ap     2.414887    55Ap     2.420724  
      22App    2.454714    56Ap     2.492903    23App    2.516635  
      57Ap     2.643295    58Ap     2.693779    59Ap     2.715073  
      24App    2.748044    60Ap     2.770138    61Ap     2.900525  
      25App    2.906064    26App    2.916721    62Ap     2.991006  
      63Ap     3.020310    64Ap     3.103062    27App    3.181796  
      65Ap     3.186459    66Ap     3.215146    67Ap     3.276453  
      68Ap     3.310033    69Ap     3.413724    70Ap     3.491159  
      28App    3.511774    71Ap     3.561018    72Ap     3.641362  
      73Ap     3.943075    29App    3.973773    30App    3.996360  
      31App    4.057181    32App    4.101782    33App    4.132156  
      34App    4.167357    35App    4.279532    74Ap     4.305803  
      75Ap     4.332641    36App    4.406433    76Ap     4.414893  
      37App    4.434176    77Ap     4.493017    78Ap     4.659577  
      79Ap     4.814338    80Ap     4.924434    81Ap     5.041749  
      82Ap     5.086464    38App    5.234657    83Ap     5.264734  
      84Ap     5.462217    85Ap     5.883598    86Ap     6.233989  
      87Ap     6.258584    88Ap     6.353693    89Ap     6.389335  
      39App   19.429861    90Ap    19.429921    91Ap    19.432389  
      92Ap    19.493720    93Ap    19.730838    94Ap    26.729317  
      95Ap    26.869293    96Ap    26.966842    97Ap    56.641010  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72493469994578

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3728886193745211
    Two-Electron Energy =                 228.6479539194287440
    Total Energy =                       -296.7249346999457771


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.730010760857     2.061075253761     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13726  B =      0.00266  C =      0.00261 [cm^-1]
  Rotational constants: A =   4115.03875  B =     79.63864  C =     78.16659 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5405939979E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72942725200056   -2.96729e+02   1.27404e-03 
   @DF-RHF iter   1:  -296.74256163757110   -1.31344e-02   1.72218e-04 
   @DF-RHF iter   2:  -296.74372421819049   -1.16258e-03   5.24065e-05 DIIS
   @DF-RHF iter   3:  -296.74387517090116   -1.50953e-04   9.22828e-06 DIIS
   @DF-RHF iter   4:  -296.74387768779422   -2.51689e-06   2.79277e-06 DIIS
   @DF-RHF iter   5:  -296.74387786029786   -1.72504e-07   2.31780e-07 DIIS
   @DF-RHF iter   6:  -296.74387786410739   -3.80953e-09   5.52102e-08 DIIS
   @DF-RHF iter   7:  -296.74387786426126   -1.53875e-10   2.82973e-08 DIIS
   @DF-RHF iter   8:  -296.74387786428269   -2.14300e-11   7.38503e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465506     2Ap    -5.313689     3Ap    -5.313687  
       1App   -5.313687     4Ap    -2.007587     5Ap    -2.007586  
       2App   -2.007586     6Ap    -2.007584     3App   -2.007584  
       7Ap    -0.608353     4App   -0.126681     8Ap    -0.126680  
       9Ap    -0.126670  

    Virtual:                                                              

      10Ap     0.103074    11Ap     0.133613    12Ap     0.157144  
      13Ap     0.180904     5App    0.181662    14Ap     0.190066  
       6App    0.191259    15Ap     0.192974    16Ap     0.205984  
      17Ap     0.214428    18Ap     0.236064     7App    0.245170  
      19Ap     0.259511     8App    0.266856    20Ap     0.268092  
      21Ap     0.283163    22Ap     0.294832    23Ap     0.296944  
       9App    0.312923    10App    0.316553    24Ap     0.325250  
      25Ap     0.340177    11App    0.340441    26Ap     0.343123  
      12App    0.344993    27Ap     0.345524    28Ap     0.357016  
      29Ap     0.361104    30Ap     0.371188    13App    0.381491  
      31Ap     0.396915    32Ap     0.398631    14App    0.400625  
      15App    0.410426    33Ap     0.417497    34Ap     0.433174  
      16App    0.435763    35Ap     0.440202    36Ap     0.456658  
      17App    0.469218    37Ap     0.470420    38Ap     0.473052  
      39Ap     0.479267    18App    0.502097    40Ap     0.509471  
      19App    0.522644    41Ap     0.523183    42Ap     0.534730  
      43Ap     0.539896    20App    0.542998    21App    0.543663  
      44Ap     0.548853    22App    0.560193    45Ap     0.565842  
      46Ap     0.576770    47Ap     0.585336    48Ap     0.605389  
      49Ap     0.622748    50Ap     0.630373    23App    0.634408  
      51Ap     0.642786    24App    0.652691    52Ap     0.657388  
      53Ap     0.674179    54Ap     0.680120    25App    0.700774  
      55Ap     0.703687    26App    0.704293    56Ap     0.714367  
      27App    0.716093    57Ap     0.723218    28App    0.725184  
      29App    0.729714    58Ap     0.732809    59Ap     0.743314  
      30App    0.751612    60Ap     0.759713    31App    0.775110  
      61Ap     0.776084    62Ap     0.783587    63Ap     0.802125  
      64Ap     0.810226    65Ap     0.828708    66Ap     0.845877  
      32App    0.851236    67Ap     0.862207    68Ap     0.865708  
      33App    0.888378    69Ap     0.902514    34App    0.906905  
      70Ap     0.945968    71Ap     0.949102    72Ap     0.974235  
      35App    0.976335    73Ap     0.993279    74Ap     1.018589  
      75Ap     1.032052    76Ap     1.075190    77Ap     1.087764  
      78Ap     1.104404    36App    1.115450    79Ap     1.176456  
      80Ap     1.222445    81Ap     1.290738    37App    1.307855  
      82Ap     1.334411    38App    1.367726    83Ap     1.371476  
      84Ap     1.386314    39App    1.386488    85Ap     1.386488  
      40App    1.386492    41App    1.386561    86Ap     1.386979  
      87Ap     1.389551    88Ap     1.396831    42App    1.398666  
      89Ap     1.415621    43App    1.443803    90Ap     1.446060  
      91Ap     1.451430    44App    1.471597    92Ap     1.473116  
      45App    1.479487    93Ap     1.495875    94Ap     1.509376  
      46App    1.511305    95Ap     1.557722    96Ap     1.559490  
      47App    1.569853    97Ap     1.578970    48App    1.598406  
      98Ap     1.610156    99Ap     1.623245   100Ap     1.634702  
      49App    1.636181    50App    1.659792   101Ap     1.670560  
     102Ap     1.674011   103Ap     1.685305    51App    1.690875  
      52App    1.695375   104Ap     1.696717   105Ap     1.701045  
     106Ap     1.722968    53App    1.735290   107Ap     1.750177  
     108Ap     1.766655    54App    1.781164   109Ap     1.795457  
     110Ap     1.811191   111Ap     1.835398   112Ap     1.864092  
      55App    1.872651   113Ap     1.873642   114Ap     1.891297  
      56App    1.917831   115Ap     1.924819    57App    2.006732  
     116Ap     2.009367    58App    2.027689   117Ap     2.027963  
      59App    2.033320   118Ap     2.040759   119Ap     2.058064  
     120Ap     2.058741   121Ap     2.125049    60App    2.140699  
     122Ap     2.143746   123Ap     2.202412    61App    2.207119  
     124Ap     2.235104    62App    2.241900   125Ap     2.353789  
     126Ap     2.381392    63App    2.442944   127Ap     2.446768  
      64App    2.457097   128Ap     2.480300   129Ap     2.535527  
     130Ap     2.565968   131Ap     2.579719    65App    2.663599  
     132Ap     2.674607    66App    2.745194   133Ap     2.771081  
     134Ap     2.850488   135Ap     2.929394   136Ap     2.955001  
     137Ap     3.114529   138Ap     3.163044   139Ap     3.174092  
     140Ap     3.291558   141Ap     3.317819   142Ap     3.524627  
     143Ap     3.573214    67App    3.699074   144Ap     3.721550  
      68App    3.748445   145Ap     3.748445    69App    3.748446  
     146Ap     3.748462    70App    3.748474   147Ap     3.748699  
     148Ap     3.750760    71App    3.775019    72App    3.818699  
      73App    3.891073   149Ap     3.907054    74App    3.912573  
      75App    3.929153    76App    3.950072   150Ap     3.971676  
      77App    3.994469   151Ap     4.007004    78App    4.088616  
     152Ap     4.089930    79App    4.097093   153Ap     4.115340  
     154Ap     4.129542   155Ap     4.191854   156Ap     4.213897  
      80App    4.246422   157Ap     4.264427   158Ap     4.293079  
      81App    4.307289   159Ap     4.312787   160Ap     4.379870  
      82App    4.388142    83App    4.429312   161Ap     4.436418  
      84App    4.457060   162Ap     4.473488   163Ap     4.512635  
      85App    4.545943   164Ap     4.551989   165Ap     4.611186  
     166Ap     4.642230    86App    4.653986    87App    4.659978  
     167Ap     4.662863    88App    4.686427   168Ap     4.707513  
      89App    4.718366   169Ap     4.731466    90App    4.752368  
      91App    4.762148   170Ap     4.771336   171Ap     4.789351  
     172Ap     4.807992   173Ap     4.845290    92App    4.850108  
     174Ap     4.856946    93App    4.858700    94App    4.891875  
      95App    4.900505   175Ap     4.905851    96App    4.919278  
     176Ap     4.919742   177Ap     4.927193    97App    4.939675  
     178Ap     4.941332    98App    4.943110   179Ap     4.954888  
      99App    4.979876   180Ap     4.993023   181Ap     5.026745  
     182Ap     5.041325   183Ap     5.074714   100App    5.082982  
     184Ap     5.093211   101App    5.109895   185Ap     5.152205  
     186Ap     5.178449   102App    5.185805   187Ap     5.244557  
     188Ap     5.248796   103App    5.295126   189Ap     5.300440  
     190Ap     5.336298   191Ap     5.377298   192Ap     5.448465  
     193Ap     5.472412   194Ap     5.504189   104App    5.505550  
     195Ap     5.551077   196Ap     5.571288   197Ap     5.620707  
     198Ap     5.691356   199Ap     5.797165   200Ap     5.847806  
     201Ap     5.872115   202Ap     5.928195   203Ap     5.944187  
     105App    5.991762   204Ap     6.078092   106App    6.105175  
     205Ap     6.216738   206Ap     6.226672   107App    6.247632  
     108App    6.331312   207Ap     6.367392   109App    6.387335  
     110App    6.466943   208Ap     6.487550   111App    6.491801  
     112App    6.530026   209Ap     6.567897   113App    6.615008  
     210Ap     6.636878   114App    6.771672   211Ap     6.777012  
     115App    6.809362   212Ap     6.810314   213Ap     6.949608  
     214Ap     6.990391   116App    7.077618   215Ap     7.133160  
     216Ap     7.151858   117App    7.218698   118App    7.312217  
     217Ap     7.320678   119App    7.355579   120App    7.398835  
     121App    7.432035   122App    7.437397   218Ap     7.474429  
     123App    7.533824   124App    7.581520   219Ap     7.610592  
     220Ap     7.687978   125App    7.765827   221Ap     7.852553  
     126App    7.915324   222Ap     7.940065   223Ap     7.973923  
     224Ap     8.069935   225Ap     8.115728   226Ap     8.187753  
     227Ap     8.349401   228Ap     8.389690   229Ap     8.698552  
     230Ap     8.737832   231Ap     8.843630   232Ap     8.869284  
     233Ap     8.947856   234Ap     9.449131   235Ap     9.480867  
     236Ap     9.527145   237Ap     9.601116   238Ap     9.822541  
     239Ap     9.850407   240Ap    11.499293   241Ap    11.685572  
     242Ap    14.956964   243Ap    15.003220   244Ap    15.361000  
     127App   35.494471   245Ap    35.496717   246Ap    35.519721  
     247Ap    43.712390   248Ap    67.385378   249Ap    67.577416  
     250Ap    94.704687   251Ap    94.779409   252Ap    95.240694  
     253Ap   118.942212  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74387786428269

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6219976707966453
    Two-Electron Energy =                 227.8781198065139790
    Total Energy =                       -296.7438778642826946



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:   317.9469      Y:    97.3717      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -330.6674      Y:  -101.2673      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.7205      Y:    -3.8956      Z:     0.0000     Total:    13.3036

  Dipole Moment: [D]
     X:   -32.3323      Y:    -9.9016      Z:     0.0000     Total:    33.8145


*** tstop() called on g5 at Tue Mar 12 16:11:18 2019
Module time:
	user time   =      54.05 seconds =       0.90 minutes
	system time =       0.61 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    7000.85 seconds =     116.68 minutes
	system time =     116.12 seconds =       1.94 minutes
	total time  =       2448 seconds =      40.80 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:11:18 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7438778642826946 [Eh]
	 Singles Energy            =      -0.0000000000002733 [Eh]
	 Same-Spin Energy          =      -0.2115430042548559 [Eh]
	 Opposite-Spin Energy      =      -0.3799261152390855 [Eh]
	 Correlation Energy        =      -0.5914691194942148 [Eh]
	 Total Energy              =    -297.3353469837769012 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705143347516186 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4559113382869026 [Eh]
	 SCS Correlation Energy    =      -0.5264256730387945 [Eh]
	 SCS Total Energy          =    -297.2703035373214675 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:11:22 2019
Module time:
	user time   =      11.71 seconds =       0.20 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7012.57 seconds =     116.88 minutes
	system time =     116.53 seconds =       1.94 minutes
	total time  =       2452 seconds =      40.87 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33534698377690)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:11:22 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.730010760857     2.061075253761     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13726  B =      0.00266  C =      0.00261 [cm^-1]
  Rotational constants: A =   4115.03875  B =     79.63864  C =     78.16659 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798307638E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127078098541   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959499443138   -2.13832e+00   1.05275e-02 
   @DF-RHF iter   2:  -243.36106730315748   -1.31472e-01   4.27378e-03 DIIS
   @DF-RHF iter   3:  -243.38496536133468   -2.38981e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723343929365   -2.26808e-03   2.57507e-04 DIIS
   @DF-RHF iter   5:  -243.38738360062976   -1.50161e-04   9.28278e-05 DIIS
   @DF-RHF iter   6:  -243.38740857119808   -2.49706e-05   2.16411e-05 DIIS
   @DF-RHF iter   7:  -243.38740982148875   -1.25029e-06   5.96246e-06 DIIS
   @DF-RHF iter   8:  -243.38740991015374   -8.86650e-08   1.57443e-06 DIIS
   @DF-RHF iter   9:  -243.38740991680106   -6.64733e-09   4.42878e-07 DIIS
   @DF-RHF iter  10:  -243.38740991738405   -5.82986e-10   1.55621e-07 DIIS
   @DF-RHF iter  11:  -243.38740991744976   -6.57110e-11   4.43408e-08 DIIS
   @DF-RHF iter  12:  -243.38740991745664   -6.87805e-12   1.74340e-08 DIIS
   @DF-RHF iter  13:  -243.38740991745752   -8.81073e-13   6.09564e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.014146     5App    0.006777    18Ap     0.022417  
      19Ap     0.028652    20Ap     0.053535    21Ap     0.078357  
      22Ap     0.087559    23Ap     0.115151     6App    0.116607  
      24Ap     0.120826    25Ap     0.178848    26Ap     0.179310  
       7App    0.180401    27Ap     0.183568    28Ap     0.222777  
      29Ap     0.313970    30Ap     0.324631    31Ap     0.368682  
       8App    0.470427    32Ap     0.496685    33Ap     0.519163  
       9App    0.533818    34Ap     0.545035    35Ap     0.564742  
      36Ap     0.574553    37Ap     0.696921    38Ap     0.701332  
      10App    0.723508    39Ap     0.724396    40Ap     0.742660  
      41Ap     0.775838    42Ap     0.787447    11App    0.817742  
      12App    0.839295    43Ap     0.860360    44Ap     0.883722  
      45Ap     0.905099    13App    0.927060    46Ap     0.935019  
      47Ap     0.945472    48Ap     0.997075    49Ap     0.997495  
      14App    0.997606    15App    0.998865    50Ap     0.998866  
      51Ap     1.098410    52Ap     1.100028    16App    1.100048  
      53Ap     1.101239    54Ap     1.119945    55Ap     1.194991  
      17App    1.219654    18App    1.288362    56Ap     1.296609  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404434    58Ap     1.433816    59Ap     1.514936  
      22App    1.618360    23App    1.666594    60Ap     1.743724  
      61Ap     1.785130    24App    1.849555    62Ap     1.882324  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975874    66Ap     2.000954  
      67Ap     2.012886    27App    2.066012    68Ap     2.093270  
      69Ap     2.106243    70Ap     2.164337    71Ap     2.269402  
      72Ap     2.330448    73Ap     2.414621    28App    2.423634  
      74Ap     2.430792    75Ap     2.500244    76Ap     2.561451  
      29App    2.595255    77Ap     2.629640    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801485  
      33App    2.927552    34App    2.972886    79Ap     3.067579  
      35App    3.115647    80Ap     3.138225    81Ap     3.164573  
      82Ap     3.182221    83Ap     3.257503    84Ap     3.337831  
      85Ap     3.386178    86Ap     3.419365    87Ap     3.808504  
      88Ap     3.872636    89Ap     7.749180    36App    7.749219  
      90Ap     7.749858    91Ap     9.164613    92Ap    10.180820  
      93Ap    10.180891    37App   10.180912    38App   10.181156  
      94Ap    10.181156    39App   53.963681    95Ap    53.963748  
      96Ap    53.967670    97Ap   128.348117  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740991745752

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388046462128159
    Two-Electron Energy =                 266.1083628444279725
    Total Energy =                       -243.3874099174574894


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.730010760857     2.061075253761     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13726  B =      0.00266  C =      0.00261 [cm^-1]
  Rotational constants: A =   4115.03875  B =     79.63864  C =     78.16659 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5405939979E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52223054454163   -2.43522e+02   1.33535e-02 
   @DF-RHF iter   1:  -243.66289459262995   -1.40664e-01   4.22368e-04 
   @DF-RHF iter   2:  -243.66383047484493   -9.35882e-04   7.48352e-05 DIIS
   @DF-RHF iter   3:  -243.66389416566574   -6.36908e-05   2.75807e-05 DIIS
   @DF-RHF iter   4:  -243.66390363075570   -9.46509e-06   7.09488e-06 DIIS
   @DF-RHF iter   5:  -243.66390459253608   -9.61780e-07   1.83222e-06 DIIS
   @DF-RHF iter   6:  -243.66390464429915   -5.17631e-08   6.80356e-07 DIIS
   @DF-RHF iter   7:  -243.66390465300856   -8.70941e-09   1.35979e-07 DIIS
   @DF-RHF iter   8:  -243.66390465335260   -3.44045e-10   5.52890e-08 DIIS
   @DF-RHF iter   9:  -243.66390465341024   -5.76392e-11   1.33706e-08 DIIS
   @DF-RHF iter  10:  -243.66390465341530   -5.05906e-12   5.25752e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787253  
       4Ap   -11.595720     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084906    18Ap    -0.058699    19Ap    -0.050549  
      20Ap    -0.029517     5App   -0.027483    21Ap    -0.021454  
       6App   -0.012353    22Ap    -0.010141    23Ap    -0.007495  
      24Ap    -0.002402    25Ap     0.016966     7App    0.017357  
      26Ap     0.038379     8App    0.047563    27Ap     0.048016  
      28Ap     0.059736     9App    0.060991    29Ap     0.073653  
      10App    0.075517    30Ap     0.095416    31Ap     0.101954  
      11App    0.111007    32Ap     0.116814    12App    0.120938  
      33Ap     0.124681    13App    0.124895    34Ap     0.125166  
      35Ap     0.134664    14App    0.143497    36Ap     0.145319  
      37Ap     0.152257    15App    0.152633    38Ap     0.161668  
      39Ap     0.162964    40Ap     0.169309    41Ap     0.176478  
      16App    0.177685    17App    0.188135    42Ap     0.203248  
      43Ap     0.210266    44Ap     0.219667    45Ap     0.221986  
      18App    0.223853    46Ap     0.236211    47Ap     0.241506  
      48Ap     0.255090    19App    0.255396    49Ap     0.272009  
      20App    0.273545    50Ap     0.275989    51Ap     0.295339  
      21App    0.304265    52Ap     0.312500    53Ap     0.316558  
      54Ap     0.326668    22App    0.329182    23App    0.335736  
      55Ap     0.341596    56Ap     0.345447    57Ap     0.358925  
      58Ap     0.373881    59Ap     0.377307    24App    0.378379  
      60Ap     0.399151    25App    0.406619    61Ap     0.407782  
      62Ap     0.416575    63Ap     0.426338    64Ap     0.429504  
      26App    0.439904    65Ap     0.444574    66Ap     0.457097  
      27App    0.471279    67Ap     0.484133    28App    0.511249  
      68Ap     0.514715    69Ap     0.525613    29App    0.537420  
      30App    0.558063    70Ap     0.559017    71Ap     0.568679  
      31App    0.597619    72Ap     0.601906    32App    0.609687  
      73Ap     0.620292    74Ap     0.626709    75Ap     0.631063  
      33App    0.631807    34App    0.636006    76Ap     0.641568  
      77Ap     0.647999    35App    0.653939    78Ap     0.657380  
      79Ap     0.690130    80Ap     0.703152    81Ap     0.713278  
      36App    0.737652    82Ap     0.748420    83Ap     0.757407  
      37App    0.759356    84Ap     0.767570    38App    0.785156  
      85Ap     0.787030    86Ap     0.805992    87Ap     0.815489  
      88Ap     0.850193    89Ap     0.863834    90Ap     0.880453  
      91Ap     0.918954    39App    0.927055    92Ap     0.942410  
      93Ap     0.954941    40App    0.961181    94Ap     0.974535  
      41App    0.980401    95Ap     1.002246    96Ap     1.014285  
      97Ap     1.030231    42App    1.054906    43App    1.065203  
      98Ap     1.069267    44App    1.088783    99Ap     1.102907  
      45App    1.110946   100Ap     1.123715   101Ap     1.135606  
      46App    1.165113   102Ap     1.172588   103Ap     1.198262  
      47App    1.204423   104Ap     1.223158    48App    1.238743  
     105Ap     1.281949    49App    1.284799   106Ap     1.298834  
     107Ap     1.336735   108Ap     1.365727    50App    1.366319  
     109Ap     1.377627   110Ap     1.406070   111Ap     1.435265  
     112Ap     1.459627   113Ap     1.490358    51App    1.504366  
     114Ap     1.514005    52App    1.549391   115Ap     1.568095  
     116Ap     1.598002   117Ap     1.618872   118Ap     1.632623  
      53App    1.639418   119Ap     1.666575    54App    1.677560  
      55App    1.713140   120Ap     1.731117   121Ap     1.844601  
      56App    1.849728    57App    1.878160   122Ap     1.880826  
     123Ap     1.890100    58App    1.890275    59App    1.890937  
     124Ap     1.891160    60App    1.891450   125Ap     1.891940  
      61App    1.891962   126Ap     1.892064   127Ap     1.916177  
     128Ap     1.930169   129Ap     1.943066    62App    1.978511  
     130Ap     1.985546   131Ap     1.990304   132Ap     2.001101  
     133Ap     2.037966   134Ap     2.103084    63App    2.174445  
      64App    2.225241   135Ap     2.225473    65App    2.229193  
     136Ap     2.234175   137Ap     2.235476   138Ap     2.256126  
     139Ap     2.295450   140Ap     2.383329   141Ap     2.405619  
     142Ap     2.444748   143Ap     2.528282    66App    2.546775  
      67App    2.601535   144Ap     2.623767    68App    2.688986  
     145Ap     2.740988   146Ap     2.797611   147Ap     2.824517  
     148Ap     2.875209    69App    2.883680   149Ap     2.904817  
     150Ap     2.926685   151Ap     2.973181    70App    2.991853  
      71App    3.001867   152Ap     3.028727   153Ap     3.042571  
     154Ap     3.054466    72App    3.064215    73App    3.137986  
     155Ap     3.156808    74App    3.157904    75App    3.185931  
     156Ap     3.202562   157Ap     3.233077   158Ap     3.270398  
      76App    3.281086   159Ap     3.282983   160Ap     3.285052  
      77App    3.294286    78App    3.299016    79App    3.325454  
     161Ap     3.330077    80App    3.351319   162Ap     3.361683  
     163Ap     3.416522   164Ap     3.426406   165Ap     3.462797  
      81App    3.486647    82App    3.521553   166Ap     3.547399  
     167Ap     3.565003   168Ap     3.586610    83App    3.589660  
      84App    3.628962   169Ap     3.637752    85App    3.657144  
     170Ap     3.662675   171Ap     3.692417    86App    3.735191  
     172Ap     3.743668   173Ap     3.798721    87App    3.822402  
     174Ap     3.875956    88App    3.901476   175Ap     3.929511  
      89App    3.932233   176Ap     3.942357    90App    4.018153  
     177Ap     4.031777    91App    4.042452   178Ap     4.050736  
     179Ap     4.092686   180Ap     4.104356    92App    4.124349  
     181Ap     4.127561    93App    4.179318   182Ap     4.204712  
      94App    4.206250    95App    4.215196   183Ap     4.223066  
     184Ap     4.234040    96App    4.238960   185Ap     4.270871  
      97App    4.287661   186Ap     4.307906    98App    4.344436  
     187Ap     4.355422    99App    4.386825   188Ap     4.427791  
     189Ap     4.430330   100App    4.453906   190Ap     4.464943  
     191Ap     4.504277   192Ap     4.530213   193Ap     4.561357  
     194Ap     4.576745   195Ap     4.603555   196Ap     4.626357  
     101App    4.670802   197Ap     4.711913   198Ap     4.820925  
     199Ap     4.867711   200Ap     4.917158   201Ap     4.939737  
     202Ap     4.943845   102App    4.963979   103App    4.980851  
     203Ap     4.991188   104App    5.014116   204Ap     5.026600  
     105App    5.040188   106App    5.073142   205Ap     5.109170  
     107App    5.141839   108App    5.201896   206Ap     5.243160  
     109App    5.270704   207Ap     5.270897   208Ap     5.333835  
     209Ap     5.384658   110App    5.392996   111App    5.399071  
     210Ap     5.455808   211Ap     5.495740   112App    5.515807  
     212Ap     5.554770   213Ap     5.565776   113App    5.571026  
     114App    5.610179   214Ap     5.632473   215Ap     5.672589  
     115App    5.744110   216Ap     5.773159   116App    5.795004  
     217Ap     5.818336   117App    5.850808   118App    5.866596  
     218Ap     5.884224   219Ap     5.940474   220Ap     5.985664  
     119App    6.012847   221Ap     6.033457   120App    6.085158  
     222Ap     6.105279   223Ap     6.147739   224Ap     6.169694  
     225Ap     6.315717   226Ap     6.441342   227Ap     6.598404  
     228Ap     6.734798   229Ap     6.812891   230Ap     6.968807  
     231Ap     7.046592   232Ap     7.123939   233Ap     7.161008  
     234Ap     7.318427   121App   10.053012   235Ap    10.056041  
     236Ap    10.085390   122App   10.114589   237Ap    10.114689  
     123App   10.114697   238Ap    10.114729   124App   10.114904  
     239Ap    10.114904   240Ap    10.116517   125App   12.591731  
     241Ap    12.592024   126App   12.595954   242Ap    12.602033  
     243Ap    12.615542   244Ap    16.909027   245Ap    24.411491  
     246Ap    24.733963   247Ap    34.012134   248Ap    34.069441  
     249Ap    34.516456   127App   84.044719   250Ap    84.047339  
     251Ap    84.074314   252Ap    88.082612   253Ap   288.897203  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390465341530

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988661316023126
    Two-Electron Energy =                 266.3919295938596292
    Total Energy =                       -243.6639046534153294



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:11:44 2019
Module time:
	user time   =      58.04 seconds =       0.97 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    7070.64 seconds =     117.84 minutes
	system time =     117.32 seconds =       1.96 minutes
	total time  =       2474 seconds =      41.23 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:11:44 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639046534153010 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392675713482618 [Eh]
	 Opposite-Spin Energy      =      -0.8066842904154123 [Eh]
	 Correlation Energy        =      -1.0459518617637842 [Eh]
	 Total Energy              =    -244.7098565151790979 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797558571160873 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680211484984947 [Eh]
	 SCS Correlation Energy    =      -1.0477770056146922 [Eh]
	 SCS Total Energy          =    -244.7116816590300061 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:11:48 2019
Module time:
	user time   =      12.94 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7083.59 seconds =     118.06 minutes
	system time =     117.78 seconds =       1.96 minutes
	total time  =       2478 seconds =      41.30 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70985651517910)

   ==> 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 g5
*** at Tue Mar 12 16:11:48 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.730010760857     2.061075253761     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13726  B =      0.00266  C =      0.00261 [cm^-1]
  Rotational constants: A =   4115.03875  B =     79.63864  C =     78.16659 [MHz]
  Nuclear repulsion =  269.437704774591396

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798307638E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.37528365494313   -2.88375e+02   2.42953e-01 
   @DF-RHF iter   1:  -418.49965328965169   -1.30124e+02   2.46108e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -410.39189577507301    8.10776e+00   2.06977e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.31240658688284   -9.39205e+01   1.14849e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -431.92781602717014    7.23846e+01   8.88326e-02 DIIS
   @DF-RHF iter   5:  -391.27464743473820    4.06532e+01   1.48779e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   6:  -391.84277605566228   -5.68129e-01   1.47531e-01 DIIS
   @DF-RHF iter   7:  -497.90518697985431   -1.06062e+02   9.80498e-02 DIIS
   @DF-RHF iter   8:  -499.62948545803056   -1.72430e+00   9.35661e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   9:  -499.99412256678931   -3.64637e-01   9.29709e-02 DIIS
   @DF-RHF iter  10:  -517.22806778472170   -1.72339e+01   7.71728e-02 DIIS
   @DF-RHF iter  11:  -518.89437323808727   -1.66631e+00   7.00606e-02 DIIS
   @DF-RHF iter  12:  -519.79431658419639   -8.99943e-01   6.77563e-02 DIIS
   @DF-RHF iter  13:  -521.96053512273113   -2.16622e+00   5.57695e-02 DIIS
   @DF-RHF iter  14:  -540.01371953543310   -1.80532e+01   9.67180e-03 DIIS
   @DF-RHF iter  15:  -540.16444043610818   -1.50721e-01   4.41688e-03 DIIS
   @DF-RHF iter  16:  -540.18531602247958   -2.08756e-02   1.78886e-03 DIIS
   @DF-RHF iter  17:  -540.19091682626299   -5.60080e-03   8.26246e-04 DIIS
   @DF-RHF iter  18:  -540.19207776920757   -1.16094e-03   3.04917e-04 DIIS
   @DF-RHF iter  19:  -540.19225894103965   -1.81172e-04   8.61640e-05 DIIS
   @DF-RHF iter  20:  -540.19227473232104   -1.57913e-05   2.02122e-05 DIIS
   @DF-RHF iter  21:  -540.19227576440426   -1.03208e-06   7.73519e-06 DIIS
   @DF-RHF iter  22:  -540.19227593957680   -1.75173e-07   1.99603e-06 DIIS
   @DF-RHF iter  23:  -540.19227595105554   -1.14787e-08   3.79806e-07 DIIS
   @DF-RHF iter  24:  -540.19227595160328   -5.47743e-10   1.21969e-07 DIIS
   @DF-RHF iter  25:  -540.19227595165171   -4.84306e-11   4.12997e-08 DIIS
   @DF-RHF iter  26:  -540.19227595165830   -6.59384e-12   1.31789e-08 DIIS
   @DF-RHF iter  27:  -540.19227595165842   -1.13687e-13   3.06571e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.722636     2Ap   -15.713565     3Ap   -15.709128  
       4Ap   -11.523773     5Ap   -11.377434     6Ap    -7.513620  
       7Ap    -5.362235     8Ap    -5.361885     1App   -5.361861  
       9Ap    -2.055754    10Ap    -2.055640     2App   -2.055614  
       3App   -2.055257    11Ap    -2.055256    12Ap    -1.448398  
      13Ap    -1.312854    14Ap    -1.298319    15Ap    -1.062336  
      16Ap    -0.962286    17Ap    -0.902493    18Ap    -0.862917  
      19Ap    -0.790593    20Ap    -0.781974     4App   -0.752872  
      21Ap    -0.726107     5App   -0.674252    22Ap    -0.661063  
      23Ap    -0.656727     6App   -0.548577     7App   -0.516514  
      24Ap    -0.184082    25Ap    -0.181959     8App   -0.181779  

    Virtual:                                                              

      26Ap     0.062150     9App    0.082980    27Ap     0.095865  
      28Ap     0.113031    29Ap     0.135738    30Ap     0.152663  
      10App    0.181707    31Ap     0.185568    32Ap     0.200468  
      33Ap     0.259338    34Ap     0.297754    35Ap     0.392255  
      36Ap     0.400310    37Ap     0.443901    11App    0.542009  
      38Ap     0.571058    39Ap     0.588606    40Ap     0.592952  
      12App    0.609154    41Ap     0.621264    42Ap     0.638900  
      43Ap     0.660676    44Ap     0.741639    45Ap     0.745567  
      13App    0.746039    46Ap     0.765461    47Ap     0.774767  
      14App    0.791616    48Ap     0.801308    49Ap     0.811753  
      50Ap     0.812277    15App    0.812377    51Ap     0.813587  
      16App    0.813588    52Ap     0.813942    53Ap     0.846856  
      54Ap     0.876866    17App    0.892075    18App    0.918416  
      55Ap     0.939543    56Ap     0.962545    19App    1.004262  
      57Ap     1.015346    58Ap     1.017054    59Ap     1.176841  
      60Ap     1.193673    61Ap     1.272453    20App    1.292905  
      21App    1.362978    62Ap     1.374097    22App    1.380186  
      23App    1.455591    24App    1.475722    63Ap     1.482884  
      64Ap     1.508861    65Ap     1.588089    25App    1.686793  
      26App    1.741745    66Ap     1.818716    67Ap     1.864892  
      27App    1.922506    68Ap     1.954789    28App    1.964923  
      69Ap     2.001188    29App    2.018193    70Ap     2.027225  
      71Ap     2.050882    72Ap     2.081017    73Ap     2.085917  
      30App    2.139094    74Ap     2.171223    75Ap     2.183039  
      76Ap     2.239581    77Ap     2.346420    78Ap     2.405623  
      31App    2.496166    79Ap     2.498817    80Ap     2.500932  
      81Ap     2.574458    82Ap     2.637523    32App    2.673478  
      83Ap     2.705457    33App    2.730014    34App    2.761746  
      35App    2.853813    84Ap     2.872786    36App    3.002641  
      37App    3.050518    85Ap     3.140475    38App    3.187062  
      86Ap     3.211461    87Ap     3.240927    88Ap     3.262443  
      89Ap     3.333620    90Ap     3.417891    91Ap     3.462906  
      92Ap     3.495321    93Ap     3.887788    94Ap     3.948849  
      39App   19.349426    95Ap    19.349437    96Ap    19.351486  
      97Ap    56.560382  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.19227595165842

   => Energetics <=

    Nuclear Repulsion Energy =            269.4377047745913956
    One-Electron Energy =               -1382.4004426400040302
    Two-Electron Energy =                 572.7704619137542750
    Total Energy =                       -540.1922759516584165


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.730010760857     2.061075253761     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13726  B =      0.00266  C =      0.00261 [cm^-1]
  Rotational constants: A =   4115.03875  B =     79.63864  C =     78.16659 [MHz]
  Nuclear repulsion =  269.437704774591396

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5405939979E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.33154196411044   -5.40332e+02   1.34148e-02 
   @DF-RHF iter   1:  -540.48634446117399   -1.54802e-01   4.59572e-04 
   @DF-RHF iter   2:  -540.48849653812033   -2.15208e-03   9.45176e-05 DIIS
   @DF-RHF iter   3:  -540.48870442819998   -2.07890e-04   3.62642e-05 DIIS
   @DF-RHF iter   4:  -540.48873022395321   -2.57958e-05   1.09367e-05 DIIS
   @DF-RHF iter   5:  -540.48873431317656   -4.08922e-06   2.56281e-06 DIIS
   @DF-RHF iter   6:  -540.48873451997270   -2.06796e-07   1.05866e-06 DIIS
   @DF-RHF iter   7:  -540.48873456839044   -4.84177e-08   2.39700e-07 DIIS
   @DF-RHF iter   8:  -540.48873457229047   -3.90003e-09   1.05396e-07 DIIS
   @DF-RHF iter   9:  -540.48873457276272   -4.72255e-10   2.25196e-08 DIIS
   @DF-RHF iter  10:  -540.48873457278557   -2.28511e-11   8.70022e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.716275     2Ap   -15.709199     3Ap   -15.702519  
       4Ap   -11.516572     5Ap   -11.368295     6Ap    -7.547654  
       7Ap    -5.396122     8Ap    -5.395695     1App   -5.395665  
       9Ap    -2.090053    10Ap    -2.089904     2App   -2.089871  
       3App   -2.089396    11Ap    -2.089396    12Ap    -1.456318  
      13Ap    -1.321780    14Ap    -1.307760    15Ap    -1.067535  
      16Ap    -0.964506    17Ap    -0.897905    18Ap    -0.858585  
      19Ap    -0.785651    20Ap    -0.777207     4App   -0.749455  
      21Ap    -0.720493    22Ap    -0.690060     5App   -0.671024  
      23Ap    -0.654193     6App   -0.545097     7App   -0.513148  
      24Ap    -0.209165    25Ap    -0.207817     8App   -0.207687  

    Virtual:                                                              

      26Ap    -0.008988    27Ap     0.019197    28Ap     0.033522  
      29Ap     0.060885     9App    0.061541    30Ap     0.062180  
      31Ap     0.074221    10App    0.080098    11App    0.108093  
      32Ap     0.109389    33Ap     0.118451    34Ap     0.125264  
      12App    0.127727    35Ap     0.128872    13App    0.136369  
      36Ap     0.137146    37Ap     0.161778    14App    0.167438  
      38Ap     0.175986    39Ap     0.180196    15App    0.184199  
      40Ap     0.189941    41Ap     0.207422    16App    0.215371  
      42Ap     0.227777    43Ap     0.234470    44Ap     0.239391  
      45Ap     0.246081    17App    0.254554    46Ap     0.254983  
      18App    0.256989    19App    0.267490    47Ap     0.268511  
      20App    0.274468    48Ap     0.276114    49Ap     0.282844  
      50Ap     0.290396    51Ap     0.296503    21App    0.299433  
      52Ap     0.307104    53Ap     0.317903    54Ap     0.323070  
      22App    0.324408    55Ap     0.344911    56Ap     0.348032  
      23App    0.355887    57Ap     0.371443    24App    0.382236  
      58Ap     0.389022    59Ap     0.390202    25App    0.398467  
      60Ap     0.401130    26App    0.409142    61Ap     0.413035  
      62Ap     0.424562    63Ap     0.433749    64Ap     0.446618  
      65Ap     0.449822    27App    0.453127    66Ap     0.462378  
      28App    0.466139    67Ap     0.475648    29App    0.485660  
      68Ap     0.490787    69Ap     0.497010    70Ap     0.500963  
      71Ap     0.503786    30App    0.512323    72Ap     0.522556  
      73Ap     0.531783    74Ap     0.537550    31App    0.553110  
      75Ap     0.581189    32App    0.589026    76Ap     0.596065  
      77Ap     0.604354    33App    0.611369    34App    0.630097  
      78Ap     0.637455    79Ap     0.638919    35App    0.642127  
      80Ap     0.644618    36App    0.650335    81Ap     0.654363  
      82Ap     0.665928    37App    0.686742    83Ap     0.696046  
      84Ap     0.716422    38App    0.724098    85Ap     0.761490  
      86Ap     0.781035    87Ap     0.787358    39App    0.808574  
      88Ap     0.821353    89Ap     0.829110    40App    0.837804  
      90Ap     0.839449    91Ap     0.856981    41App    0.862613  
      92Ap     0.874944    93Ap     0.884844    94Ap     0.913281  
      95Ap     0.937417    96Ap     0.944745    97Ap     0.968318  
      98Ap     0.999653    42App    1.001457    99Ap     1.021876  
     100Ap     1.030957    43App    1.035707   101Ap     1.053354  
      44App    1.060984   102Ap     1.079248   103Ap     1.095308  
     104Ap     1.109802    45App    1.130552    46App    1.140675  
     105Ap     1.146154    47App    1.164961    48App    1.189787  
     106Ap     1.200278   107Ap     1.215284   108Ap     1.245899  
      49App    1.246368   109Ap     1.273926    50App    1.279529  
     110Ap     1.301255    51App    1.304215    52App    1.304650  
     111Ap     1.304669   112Ap     1.304994    53App    1.305532  
     113Ap     1.305535   114Ap     1.313996    54App    1.314571  
      55App    1.360149   115Ap     1.361722   116Ap     1.373998  
     117Ap     1.414592    56App    1.443375   118Ap     1.445081  
     119Ap     1.451231   120Ap     1.485136   121Ap     1.510498  
     122Ap     1.542375   123Ap     1.575382    57App    1.581832  
     124Ap     1.591846    58App    1.613580   125Ap     1.618311  
      59App    1.627150   126Ap     1.646298   127Ap     1.657606  
     128Ap     1.683246   129Ap     1.694125   130Ap     1.705679  
      60App    1.712003   131Ap     1.746394    61App    1.756215  
      62App    1.787925   132Ap     1.803243   133Ap     1.925359  
      63App    1.927993    64App    1.946673   134Ap     1.947669  
      65App    1.952054   135Ap     1.957787    66App    1.967825  
     136Ap     1.972763   137Ap     2.005464   138Ap     2.018884  
      67App    2.057827   139Ap     2.059803   140Ap     2.069346  
     141Ap     2.081593   142Ap     2.116578   143Ap     2.181870  
      68App    2.249785   144Ap     2.321639   145Ap     2.374269  
     146Ap     2.461832   147Ap     2.483879   148Ap     2.523475  
     149Ap     2.607679    69App    2.625829    70App    2.679609  
     150Ap     2.701814    71App    2.766639   151Ap     2.820662  
     152Ap     2.873857   153Ap     2.899521    72App    2.955736  
     154Ap     2.956533   155Ap     2.985914   156Ap     3.000527  
     157Ap     3.052361    73App    3.063544    74App    3.078402  
     158Ap     3.104931   159Ap     3.119641   160Ap     3.133585  
      75App    3.143203    76App    3.210599    77App    3.230788  
     161Ap     3.234252    78App    3.265016   162Ap     3.278788  
     163Ap     3.311912   164Ap     3.347624    79App    3.360297  
     165Ap     3.361405   166Ap     3.368530    80App    3.371551  
      81App    3.376471    82App    3.402636   167Ap     3.404505  
      83App    3.430796   168Ap     3.436330   169Ap     3.493160  
     170Ap     3.504142   171Ap     3.542050    84App    3.557534  
      85App    3.598160   172Ap     3.626768   173Ap     3.643265  
     174Ap     3.662534    86App    3.666066   175Ap     3.666314  
      87App    3.666369   176Ap     3.666439    88App    3.666928  
     177Ap     3.666929    89App    3.669946   178Ap     3.670305  
      90App    3.703036   179Ap     3.717884    91App    3.730995  
     180Ap     3.739957   181Ap     3.769470    92App    3.815254  
     182Ap     3.823467   183Ap     3.872853    93App    3.899603  
     184Ap     3.949712    94App    3.977230   185Ap     4.004036  
      95App    4.017753   186Ap     4.018888    96App    4.093633  
     187Ap     4.110606    97App    4.121124   188Ap     4.127587  
     189Ap     4.173248   190Ap     4.204593    98App    4.204657  
      99App    4.253843   100App    4.281516   191Ap     4.282334  
     101App    4.298636   192Ap     4.299818   193Ap     4.309010  
     102App    4.316722   194Ap     4.350187   103App    4.366080  
     195Ap     4.391101   104App    4.421249   196Ap     4.431124  
     105App    4.462312   197Ap     4.505137   198Ap     4.506059  
     106App    4.526636   199Ap     4.543290   200Ap     4.579645  
     201Ap     4.609244   202Ap     4.638972   203Ap     4.655904  
     204Ap     4.680800   205Ap     4.702995   107App    4.743774  
     206Ap     4.792646   207Ap     4.844482   208Ap     4.895554  
     209Ap     4.948506   210Ap     4.990747   211Ap     5.014659  
     212Ap     5.027852   108App    5.046988   109App    5.054907  
     213Ap     5.071075   110App    5.090047   214Ap     5.103833  
     111App    5.118089   112App    5.156245   215Ap     5.190077  
     113App    5.218321   114App    5.277052   216Ap     5.320680  
     217Ap     5.344110   115App    5.345509   218Ap     5.413985  
     219Ap     5.458974   116App    5.472419   117App    5.474759  
     220Ap     5.532838   221Ap     5.572587   118App    5.594406  
     222Ap     5.632073   223Ap     5.642371   119App    5.642621  
     120App    5.687061   224Ap     5.706489   225Ap     5.750589  
     121App    5.822923   226Ap     5.849113   122App    5.873389  
     227Ap     5.896932   123App    5.923527   124App    5.944303  
     228Ap     5.957848   229Ap     6.022601   230Ap     6.066432  
     125App    6.094964   231Ap     6.112732   126App    6.163447  
     232Ap     6.181647   233Ap     6.225961   234Ap     6.247981  
     235Ap     6.395610   236Ap     6.521593   237Ap     6.678582  
     238Ap     6.812033   239Ap     6.894163   240Ap     7.051144  
     241Ap     7.126716   242Ap     7.202948   243Ap     7.239332  
     244Ap     7.398059   245Ap    24.490407   246Ap    24.806044  
     247Ap    34.089065   248Ap    34.151338   249Ap    34.595695  
     127App   35.412443   250Ap    35.414672   251Ap    35.437576  
     252Ap    43.630269   253Ap   118.860063  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.48873457278557

   => Energetics <=

    Nuclear Repulsion Energy =            269.4377047745913956
    One-Electron Energy =               -1382.2488722563189185
    Two-Electron Energy =                 572.3224329089420053
    Total Energy =                       -540.4887345727855745



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:   317.9469      Y:    97.3717      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -329.9556      Y:  -100.5019      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.0087      Y:    -3.1302      Z:     0.0000     Total:    12.4100

  Dipole Moment: [D]
     X:   -30.5231      Y:    -7.9562      Z:     0.0000     Total:    31.5430


*** tstop() called on g5 at Tue Mar 12 16:12:14 2019
Module time:
	user time   =      63.04 seconds =       1.05 minutes
	system time =       0.94 seconds =       0.02 minutes
	total time  =         26 seconds =       0.43 minutes
Total time:
	user time   =    7146.66 seconds =     119.11 minutes
	system time =     118.72 seconds =       1.98 minutes
	total time  =       2504 seconds =      41.73 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:12:14 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4887345727855745 [Eh]
	 Singles Energy            =      -0.0000000000001689 [Eh]
	 Same-Spin Energy          =      -0.4510654735543828 [Eh]
	 Opposite-Spin Energy      =      -1.1869294641597321 [Eh]
	 Correlation Energy        =      -1.6379949377142837 [Eh]
	 Total Energy              =    -542.1267295104998993 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503551578514609 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4243153569916784 [Eh]
	 SCS Correlation Energy    =      -1.5746705148433084 [Eh]
	 SCS Total Energy          =    -542.0634050876288939 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:12:19 2019
Module time:
	user time   =      16.59 seconds =       0.28 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7163.26 seconds =     119.39 minutes
	system time =     119.32 seconds =       1.99 minutes
	total time  =       2509 seconds =      41.82 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.12672951049990)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045203498956        0.000000000000        0.000000000000
        2     -542.126729510500      -51.158346740925      -51.158346740925

   => 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]: 5.1   -51.158347
Molecule: Setting geometry variable R to 5.200000


   ===> 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 g5
*** at Tue Mar 12 16:12:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.829839540482     2.066924592070     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13712  B =      0.00259  C =      0.00254 [cm^-1]
  Rotational constants: A =   4110.63526  B =     77.50474  C =     76.10832 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798385477E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.92956638653825   -3.09296e+01   2.32739e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -155.00839423636296   -1.24079e+02   2.69327e-01 
   @DF-RHF iter   2:  -290.16912307415987   -1.35161e+02   1.56720e-01 DIIS
   @DF-RHF iter   3:  -295.12293466468225   -4.95381e+00   3.36513e-02 DIIS
   @DF-RHF iter   4:  -296.67779719930536   -1.55486e+00   8.02179e-03 DIIS
   @DF-RHF iter   5:  -296.72219064208343   -4.43934e-02   1.66673e-03 DIIS
   @DF-RHF iter   6:  -296.72487444882887   -2.68381e-03   1.09847e-04 DIIS
   @DF-RHF iter   7:  -296.72489393830011   -1.94895e-05   1.89375e-05 DIIS
   @DF-RHF iter   8:  -296.72489441615369   -4.77854e-07   2.08684e-06 DIIS
   @DF-RHF iter   9:  -296.72489442663510   -1.04814e-08   1.66319e-07 DIIS
   @DF-RHF iter  10:  -296.72489442678665   -1.51545e-10   5.50026e-08 DIIS
   @DF-RHF iter  11:  -296.72489442679409   -7.44649e-12   2.30874e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432902     2Ap    -5.281297     3Ap    -5.281272  
       1App   -5.281271     4Ap    -1.974809     5Ap    -1.974800  
       2App   -1.974799     3App   -1.974773     6Ap    -1.974773  
       7Ap    -0.580466     4App   -0.102106     8Ap    -0.102105  
       9Ap    -0.102068  

    Virtual:                                                              

      10Ap     0.151057    11Ap     0.200878    12Ap     0.231113  
      13Ap     0.285132     5App    0.298156    14Ap     0.300098  
      15Ap     0.354706    16Ap     0.390389    17Ap     0.402607  
       6App    0.457258    18Ap     0.460441    19Ap     0.541233  
      20Ap     0.559892     7App    0.585046    21Ap     0.600350  
      22Ap     0.657354    23Ap     0.669860     8App    0.678025  
      24Ap     0.708690     9App    0.759330    25Ap     0.762891  
      26Ap     0.824991    10App    0.825206    27Ap     0.827360  
      28Ap     0.829978    29Ap     0.842510    11App    0.893227  
      30Ap     0.893228    31Ap     0.893229    12App    0.893230  
      32Ap     0.893235    13App    0.918019    33Ap     0.963049  
      34Ap     0.985823    35Ap     1.049057    36Ap     1.142781  
      37Ap     1.167692    38Ap     1.293013    39Ap     1.342321  
      14App    1.586398    40Ap     1.648118    41Ap     1.721353  
      42Ap     1.748136    43Ap     1.799805    44Ap     1.810853  
      45Ap     1.837005    46Ap     1.919593    47Ap     2.005611  
      15App    2.006497    16App    2.097280    48Ap     2.121115  
      17App    2.121950    49Ap     2.154149    18App    2.212534  
      50Ap     2.237874    19App    2.247105    51Ap     2.271686  
      20App    2.283401    52Ap     2.330643    21App    2.340927  
      53Ap     2.388806    54Ap     2.413692    55Ap     2.419270  
      22App    2.453672    56Ap     2.491952    23App    2.515640  
      57Ap     2.642237    58Ap     2.692774    59Ap     2.713905  
      24App    2.746960    60Ap     2.769202    61Ap     2.899300  
      25App    2.905045    26App    2.915550    62Ap     2.989836  
      63Ap     3.019211    64Ap     3.101976    27App    3.180881  
      65Ap     3.185368    66Ap     3.214050    67Ap     3.275417  
      68Ap     3.308923    69Ap     3.412767    70Ap     3.490248  
      28App    3.510970    71Ap     3.560017    72Ap     3.640382  
      73Ap     3.942127    29App    3.972773    30App    3.995177  
      31App    4.056008    32App    4.100715    33App    4.131277  
      34App    4.165987    35App    4.278421    74Ap     4.304737  
      75Ap     4.331215    36App    4.405308    76Ap     4.414007  
      37App    4.433056    77Ap     4.491912    78Ap     4.658551  
      79Ap     4.813140    80Ap     4.923237    81Ap     5.040786  
      82Ap     5.085317    38App    5.233920    83Ap     5.263948  
      84Ap     5.461135    85Ap     5.882395    86Ap     6.233101  
      87Ap     6.257219    88Ap     6.352591    89Ap     6.388111  
      39App   19.429947    90Ap    19.429986    91Ap    19.431730  
      92Ap    19.492611    93Ap    19.730046    94Ap    26.728153  
      95Ap    26.868277    96Ap    26.965637    97Ap    56.640978  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72489442679409

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3749066230351445
    Two-Electron Energy =                 228.6500121962410788
    Total Energy =                       -296.7248944267940942


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.829839540482     2.066924592070     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13712  B =      0.00259  C =      0.00254 [cm^-1]
  Rotational constants: A =   4110.63526  B =     77.50474  C =     76.10832 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5415082573E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72938158554149   -2.96729e+02   1.27629e-03 
   @DF-RHF iter   1:  -296.74256652835038   -1.31849e-02   1.72707e-04 
   @DF-RHF iter   2:  -296.74373899872785   -1.17247e-03   5.26705e-05 DIIS
   @DF-RHF iter   3:  -296.74389184005992   -1.52841e-04   9.20860e-06 DIIS
   @DF-RHF iter   4:  -296.74389436536683   -2.52531e-06   2.79889e-06 DIIS
   @DF-RHF iter   5:  -296.74389453496610   -1.69599e-07   2.19934e-07 DIIS
   @DF-RHF iter   6:  -296.74389453845913   -3.49303e-09   4.89824e-08 DIIS
   @DF-RHF iter   7:  -296.74389453857123   -1.12095e-10   2.51157e-08 DIIS
   @DF-RHF iter   8:  -296.74389453858782   -1.65983e-11   6.97075e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465561     2Ap    -5.313743     3Ap    -5.313742  
       1App   -5.313742     4Ap    -2.007642     5Ap    -2.007641  
       2App   -2.007640     6Ap    -2.007638     3App   -2.007638  
       7Ap    -0.608394     4App   -0.126717     8Ap    -0.126717  
       9Ap    -0.126708  

    Virtual:                                                              

      10Ap     0.102374    11Ap     0.132960    12Ap     0.156112  
      13Ap     0.180607     5App    0.181526    14Ap     0.189335  
       6App    0.190588    15Ap     0.192755    16Ap     0.205057  
      17Ap     0.213442    18Ap     0.235123     7App    0.244298  
      19Ap     0.258735     8App    0.265914    20Ap     0.267022  
      21Ap     0.281932    22Ap     0.294129    23Ap     0.295895  
       9App    0.312142    10App    0.315863    24Ap     0.323642  
      25Ap     0.338844    11App    0.340118    26Ap     0.342713  
      12App    0.344856    27Ap     0.344874    28Ap     0.355775  
      29Ap     0.360102    30Ap     0.369630    13App    0.379453  
      31Ap     0.395426    32Ap     0.396814    14App    0.399770  
      15App    0.409606    33Ap     0.415619    34Ap     0.431387  
      16App    0.434054    35Ap     0.439248    36Ap     0.455688  
      17App    0.468541    37Ap     0.469475    38Ap     0.471985  
      39Ap     0.478473    18App    0.500439    40Ap     0.507968  
      19App    0.521597    41Ap     0.522195    42Ap     0.533462  
      43Ap     0.539563    20App    0.542196    21App    0.543273  
      44Ap     0.546980    22App    0.559033    45Ap     0.563767  
      46Ap     0.574281    47Ap     0.584405    48Ap     0.602128  
      49Ap     0.621310    50Ap     0.628794    23App    0.633517  
      51Ap     0.641210    24App    0.651747    52Ap     0.655255  
      53Ap     0.673066    54Ap     0.676344    25App    0.699756  
      55Ap     0.702163    26App    0.703207    56Ap     0.714274  
      27App    0.715886    57Ap     0.722282    28App    0.724263  
      29App    0.728464    58Ap     0.731646    59Ap     0.743592  
      30App    0.750074    60Ap     0.758619    31App    0.773948  
      61Ap     0.774756    62Ap     0.781901    63Ap     0.800668  
      64Ap     0.808829    65Ap     0.827371    66Ap     0.844812  
      32App    0.850011    67Ap     0.861328    68Ap     0.864337  
      33App    0.887138    69Ap     0.898698    34App    0.905090  
      70Ap     0.945994    71Ap     0.948193    72Ap     0.970748  
      35App    0.975205    73Ap     0.991813    74Ap     1.016980  
      75Ap     1.030621    76Ap     1.073515    77Ap     1.085564  
      78Ap     1.103313    36App    1.114714    79Ap     1.175005  
      80Ap     1.220914    81Ap     1.289611    37App    1.306920  
      82Ap     1.333338    38App    1.366845    83Ap     1.370621  
      84Ap     1.386296    39App    1.386441    85Ap     1.386441  
      40App    1.386444    41App    1.386489    86Ap     1.386765  
      87Ap     1.388655    88Ap     1.395452    42App    1.397879  
      89Ap     1.414392    43App    1.442913    90Ap     1.444749  
      91Ap     1.449452    44App    1.470418    92Ap     1.471941  
      45App    1.478754    93Ap     1.494877    94Ap     1.507317  
      46App    1.510248    95Ap     1.556416    96Ap     1.558231  
      47App    1.568556    97Ap     1.577856    48App    1.597436  
      98Ap     1.608613    99Ap     1.621865   100Ap     1.633465  
      49App    1.635234    50App    1.658611   101Ap     1.669359  
     102Ap     1.672652   103Ap     1.683886    51App    1.689831  
     104Ap     1.694900    52App    1.695216   105Ap     1.700364  
     106Ap     1.721919    53App    1.734282   107Ap     1.746033  
     108Ap     1.765182    54App    1.780103   109Ap     1.794261  
     110Ap     1.810033   111Ap     1.834018   112Ap     1.862745  
      55App    1.871569   113Ap     1.872583   114Ap     1.889614  
      56App    1.916592   115Ap     1.923365    57App    2.005770  
     116Ap     2.008675    58App    2.027507   117Ap     2.027777  
      59App    2.032602   118Ap     2.040111   119Ap     2.056608  
     120Ap     2.058487   121Ap     2.124086    60App    2.139731  
     122Ap     2.142511   123Ap     2.201426    61App    2.205789  
     124Ap     2.233985    62App    2.240730   125Ap     2.352661  
     126Ap     2.379930    63App    2.441931   127Ap     2.445488  
      64App    2.455846   128Ap     2.479236   129Ap     2.534494  
     130Ap     2.564813   131Ap     2.578744    65App    2.662493  
     132Ap     2.673505    66App    2.744165   133Ap     2.769836  
     134Ap     2.849277   135Ap     2.928111   136Ap     2.953728  
     137Ap     3.113432   138Ap     3.161752   139Ap     3.173022  
     140Ap     3.290320   141Ap     3.316321   142Ap     3.523213  
     143Ap     3.572045    67App    3.698344   144Ap     3.720221  
      68App    3.748392   145Ap     3.748392    69App    3.748393  
     146Ap     3.748403    70App    3.748411   147Ap     3.748564  
     148Ap     3.750045    71App    3.774230    72App    3.817869  
      73App    3.889896   149Ap     3.906113    74App    3.911662  
      75App    3.928314    76App    3.948682   150Ap     3.970678  
      77App    3.993297   151Ap     4.006227    78App    4.087736  
     152Ap     4.088455    79App    4.096399   153Ap     4.114464  
     154Ap     4.128282   155Ap     4.190417   156Ap     4.212544  
      80App    4.245594   157Ap     4.263273   158Ap     4.292186  
      81App    4.306290   159Ap     4.311910   160Ap     4.378727  
      82App    4.387109    83App    4.428352   161Ap     4.435202  
      84App    4.456089   162Ap     4.472662   163Ap     4.511636  
      85App    4.544990   164Ap     4.550585   165Ap     4.609905  
     166Ap     4.640959    86App    4.652871    87App    4.659108  
     167Ap     4.661838    88App    4.685323   168Ap     4.706096  
      89App    4.717450   169Ap     4.730400    90App    4.751144  
      91App    4.761145   170Ap     4.770364   171Ap     4.788356  
     172Ap     4.807136   173Ap     4.844355    92App    4.849123  
     174Ap     4.855735    93App    4.857758    94App    4.890609  
      95App    4.899481   175Ap     4.904678    96App    4.918103  
     176Ap     4.918458   177Ap     4.925420    97App    4.938781  
     178Ap     4.940304    98App    4.941789   179Ap     4.953661  
      99App    4.978942   180Ap     4.992054   181Ap     5.025791  
     182Ap     5.040141   183Ap     5.073223   100App    5.082137  
     184Ap     5.091620   101App    5.108775   185Ap     5.151327  
     186Ap     5.177113   102App    5.184746   187Ap     5.243673  
     188Ap     5.247800   103App    5.294147   189Ap     5.299181  
     190Ap     5.335094   191Ap     5.376004   192Ap     5.447387  
     193Ap     5.471223   194Ap     5.502964   104App    5.504734  
     195Ap     5.550035   196Ap     5.569989   197Ap     5.619512  
     198Ap     5.690389   199Ap     5.796078   200Ap     5.846665  
     201Ap     5.871012   202Ap     5.926640   203Ap     5.943166  
     105App    5.990940   204Ap     6.076721   106App    6.104306  
     205Ap     6.215833   206Ap     6.225526   107App    6.246686  
     108App    6.330257   207Ap     6.366306   109App    6.386248  
     110App    6.465600   208Ap     6.486465   111App    6.490912  
     112App    6.528899   209Ap     6.566690   113App    6.613800  
     210Ap     6.635877   114App    6.770514   211Ap     6.775801  
     115App    6.808297   212Ap     6.809386   213Ap     6.948594  
     214Ap     6.989328   116App    7.076708   215Ap     7.132157  
     216Ap     7.150737   117App    7.217600   118App    7.311116  
     217Ap     7.319577   119App    7.354497   120App    7.397748  
     121App    7.430853   122App    7.436203   218Ap     7.473358  
     123App    7.532690   124App    7.580357   219Ap     7.609442  
     220Ap     7.686881   125App    7.764768   221Ap     7.851386  
     126App    7.914603   222Ap     7.938777   223Ap     7.973026  
     224Ap     8.068727   225Ap     8.114675   226Ap     8.186356  
     227Ap     8.348217   228Ap     8.388480   229Ap     8.697238  
     230Ap     8.736857   231Ap     8.842137   232Ap     8.868264  
     233Ap     8.946483   234Ap     9.448103   235Ap     9.479382  
     236Ap     9.525995   237Ap     9.599903   238Ap     9.821213  
     239Ap     9.849305   240Ap    11.498502   241Ap    11.684473  
     242Ap    14.955797   243Ap    15.001735   244Ap    15.359710  
     127App   35.494374   245Ap    35.496278   246Ap    35.517002  
     247Ap    43.710930   248Ap    67.384299   249Ap    67.576551  
     250Ap    94.703206   251Ap    94.777860   252Ap    95.239192  
     253Ap   118.941793  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74389453858782

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6207409901123810
    Two-Electron Energy =                 227.8768464515245853
    Total Energy =                       -296.7438945385878242



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:   322.6632      Y:    97.6480      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -335.5723      Y:  -101.5547      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.9092      Y:    -3.9066      Z:     0.0000     Total:    13.4873

  Dipole Moment: [D]
     X:   -32.8118      Y:    -9.9296      Z:     0.0000     Total:    34.2814


*** tstop() called on g5 at Tue Mar 12 16:12:49 2019
Module time:
	user time   =      54.50 seconds =       0.91 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    7218.16 seconds =     120.30 minutes
	system time =     119.98 seconds =       2.00 minutes
	total time  =       2539 seconds =      42.32 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:12:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7438945385878242 [Eh]
	 Singles Energy            =      -0.0000000000002220 [Eh]
	 Same-Spin Energy          =      -0.2115351225864872 [Eh]
	 Opposite-Spin Energy      =      -0.3799068744428623 [Eh]
	 Correlation Energy        =      -0.5914419970295715 [Eh]
	 Total Energy              =    -297.3353365356173867 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705117075288291 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4558882493314347 [Eh]
	 SCS Correlation Energy    =      -0.5263999568604857 [Eh]
	 SCS Total Energy          =    -297.2702944954482973 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:12:53 2019
Module time:
	user time   =      12.00 seconds =       0.20 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7230.16 seconds =     120.50 minutes
	system time =     120.39 seconds =       2.01 minutes
	total time  =       2543 seconds =      42.38 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33533653561739)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:12:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.829839540482     2.066924592070     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13712  B =      0.00259  C =      0.00254 [cm^-1]
  Rotational constants: A =   4110.63526  B =     77.50474  C =     76.10832 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798385477E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127078681092   -2.41091e+02   8.15206e-02 
   @DF-RHF iter   1:  -243.22959494388436   -2.13832e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106727018216   -1.31472e-01   4.21577e-03 DIIS
   @DF-RHF iter   3:  -243.38496532308625   -2.38981e-02   1.01176e-03 DIIS
   @DF-RHF iter   4:  -243.38723340045163   -2.26808e-03   2.55717e-04 DIIS
   @DF-RHF iter   5:  -243.38738356178860   -1.50161e-04   9.15679e-05 DIIS
   @DF-RHF iter   6:  -243.38740853236527   -2.49706e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38740978265503   -1.25029e-06   5.92158e-06 DIIS
   @DF-RHF iter   8:  -243.38740987131970   -8.86647e-08   1.57443e-06 DIIS
   @DF-RHF iter   9:  -243.38740987796723   -6.64753e-09   4.42878e-07 DIIS
   @DF-RHF iter  10:  -243.38740987854996   -5.82730e-10   1.53509e-07 DIIS
   @DF-RHF iter  11:  -243.38740987861570   -6.57394e-11   4.46513e-08 DIIS
   @DF-RHF iter  12:  -243.38740987862209   -6.39488e-12   1.71310e-08 DIIS
   @DF-RHF iter  13:  -243.38740987862349   -1.39266e-12   5.90580e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.014039     5App    0.006777    18Ap     0.022592  
      19Ap     0.028675    20Ap     0.053781    21Ap     0.078650  
      22Ap     0.088322    23Ap     0.115160     6App    0.116607  
      24Ap     0.120878    25Ap     0.179587    26Ap     0.180366  
       7App    0.181497    27Ap     0.183587    28Ap     0.222704  
      29Ap     0.313954    30Ap     0.324603    31Ap     0.368681  
       8App    0.470427    32Ap     0.496682    33Ap     0.519159  
       9App    0.533818    34Ap     0.545034    35Ap     0.564737  
      36Ap     0.574529    37Ap     0.696920    38Ap     0.701330  
      10App    0.723508    39Ap     0.724393    40Ap     0.742660  
      41Ap     0.775847    42Ap     0.787500    11App    0.817742  
      12App    0.839295    43Ap     0.860424    44Ap     0.883986  
      45Ap     0.905748    13App    0.927060    46Ap     0.934967  
      47Ap     0.945470    48Ap     0.998268    49Ap     0.998686  
      14App    0.998793    15App    0.999996    50Ap     0.999997  
      51Ap     1.098886    52Ap     1.101065    16App    1.101181  
      53Ap     1.101559    54Ap     1.119740    55Ap     1.194989  
      17App    1.219654    18App    1.288362    56Ap     1.296588  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404426    58Ap     1.433815    59Ap     1.514935  
      22App    1.618360    23App    1.666594    60Ap     1.743722  
      61Ap     1.785110    24App    1.849555    62Ap     1.882322  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975873    66Ap     2.000945  
      67Ap     2.012884    27App    2.066012    68Ap     2.093270  
      69Ap     2.106241    70Ap     2.164333    71Ap     2.269391  
      72Ap     2.330433    73Ap     2.414578    28App    2.423634  
      74Ap     2.430791    75Ap     2.500210    76Ap     2.561444  
      29App    2.595255    77Ap     2.629609    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801483  
      33App    2.927552    34App    2.972886    79Ap     3.067577  
      35App    3.115647    80Ap     3.138223    81Ap     3.164570  
      82Ap     3.182220    83Ap     3.257475    84Ap     3.337810  
      85Ap     3.386143    86Ap     3.419364    87Ap     3.808500  
      88Ap     3.872630    89Ap     7.750331    36App    7.750382  
      90Ap     7.750713    91Ap     9.165687    92Ap    10.181994  
      93Ap    10.182067    37App   10.182087    38App   10.182320  
      94Ap    10.182320    39App   53.964848    95Ap    53.964883  
      96Ap    53.967580    97Ap   128.349097  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740987862349

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388049523877271
    Two-Electron Energy =                 266.1083631894368864
    Total Energy =                       -243.3874098786234867


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.829839540482     2.066924592070     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13712  B =      0.00259  C =      0.00254 [cm^-1]
  Rotational constants: A =   4110.63526  B =     77.50474  C =     76.10832 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5415082573E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52223766404131   -2.43522e+02   1.33531e-02 
   @DF-RHF iter   1:  -243.66289443600795   -1.40657e-01   4.22358e-04 
   @DF-RHF iter   2:  -243.66383027851572   -9.35843e-04   7.48326e-05 DIIS
   @DF-RHF iter   3:  -243.66389396607067   -6.36876e-05   2.75799e-05 DIIS
   @DF-RHF iter   4:  -243.66390343060812   -9.46454e-06   7.09487e-06 DIIS
   @DF-RHF iter   5:  -243.66390439234590   -9.61738e-07   1.83228e-06 DIIS
   @DF-RHF iter   6:  -243.66390444411076   -5.17649e-08   6.80354e-07 DIIS
   @DF-RHF iter   7:  -243.66390445282082   -8.71006e-09   1.35974e-07 DIIS
   @DF-RHF iter   8:  -243.66390445316421   -3.43391e-10   5.52876e-08 DIIS
   @DF-RHF iter   9:  -243.66390445322162   -5.74119e-11   1.33704e-08 DIIS
   @DF-RHF iter  10:  -243.66390445322656   -4.94538e-12   5.25746e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787253  
       4Ap   -11.595720     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084850    18Ap    -0.058653    19Ap    -0.050346  
      20Ap    -0.029093     5App   -0.026656    21Ap    -0.021306  
       6App   -0.012385    22Ap    -0.009972    23Ap    -0.007313  
      24Ap    -0.002656    25Ap     0.016110     7App    0.017329  
      26Ap     0.038333     8App    0.047565    27Ap     0.048019  
      28Ap     0.059732     9App    0.060978    29Ap     0.073778  
      10App    0.075940    30Ap     0.095633    31Ap     0.102024  
      11App    0.111297    32Ap     0.116513    12App    0.121381  
      33Ap     0.123986    13App    0.125608    34Ap     0.125863  
      35Ap     0.133791    14App    0.143763    36Ap     0.145444  
      37Ap     0.152098    15App    0.152328    38Ap     0.161445  
      39Ap     0.163100    40Ap     0.169198    41Ap     0.176308  
      16App    0.177371    17App    0.188038    42Ap     0.203301  
      43Ap     0.209593    44Ap     0.219360    45Ap     0.221810  
      18App    0.223551    46Ap     0.235574    47Ap     0.240866  
      48Ap     0.254810    19App    0.255260    49Ap     0.271583  
      20App    0.272916    50Ap     0.275651    51Ap     0.294878  
      21App    0.304116    52Ap     0.311183    53Ap     0.316130  
      54Ap     0.325847    22App    0.329153    23App    0.335639  
      55Ap     0.338403    56Ap     0.344940    57Ap     0.358634  
      58Ap     0.373698    59Ap     0.376604    24App    0.378212  
      60Ap     0.398813    25App    0.406257    61Ap     0.407464  
      62Ap     0.416541    63Ap     0.426026    64Ap     0.429330  
      26App    0.439886    65Ap     0.444237    66Ap     0.457108  
      27App    0.471074    67Ap     0.483663    28App    0.510821  
      68Ap     0.514629    69Ap     0.525523    29App    0.537399  
      30App    0.557970    70Ap     0.558609    71Ap     0.568598  
      31App    0.598621    72Ap     0.602357    32App    0.609472  
      73Ap     0.619756    74Ap     0.624662    75Ap     0.631974  
      33App    0.632552    34App    0.636494    76Ap     0.641108  
      77Ap     0.649164    35App    0.653594    78Ap     0.658584  
      79Ap     0.689533    80Ap     0.703023    81Ap     0.713074  
      36App    0.737646    82Ap     0.747922    83Ap     0.757041  
      37App    0.759170    84Ap     0.767515    38App    0.785050  
      85Ap     0.786591    86Ap     0.805830    87Ap     0.814143  
      88Ap     0.847825    89Ap     0.863552    90Ap     0.879999  
      91Ap     0.918115    39App    0.927054    92Ap     0.941667  
      93Ap     0.954288    40App    0.961144    94Ap     0.974353  
      41App    0.980338    95Ap     1.002075    96Ap     1.014098  
      97Ap     1.030246    42App    1.054883    43App    1.065201  
      98Ap     1.068582    44App    1.088778    99Ap     1.102313  
      45App    1.110879   100Ap     1.123621   101Ap     1.135597  
      46App    1.164984   102Ap     1.172452   103Ap     1.198145  
      47App    1.204402   104Ap     1.222754    48App    1.238667  
     105Ap     1.281821    49App    1.284678   106Ap     1.298703  
     107Ap     1.336583   108Ap     1.365568    50App    1.366185  
     109Ap     1.377545   110Ap     1.405812   111Ap     1.435161  
     112Ap     1.459378   113Ap     1.490260    51App    1.504287  
     114Ap     1.513861    52App    1.549140   115Ap     1.568003  
     116Ap     1.597907   117Ap     1.618782   118Ap     1.632575  
      53App    1.639413   119Ap     1.666259    54App    1.677440  
      55App    1.713089   120Ap     1.731102   121Ap     1.844439  
      56App    1.849722    57App    1.879207   122Ap     1.881588  
      58App    1.890740   123Ap     1.891012    59App    1.891915  
     124Ap     1.892295    60App    1.892302   125Ap     1.892541  
      61App    1.893091   126Ap     1.893093   127Ap     1.913409  
     128Ap     1.929915   129Ap     1.942944    62App    1.978458  
     130Ap     1.985414   131Ap     1.990237   132Ap     2.001020  
     133Ap     2.037752   134Ap     2.102718    63App    2.174437  
      64App    2.226278   135Ap     2.226504    65App    2.229811  
     136Ap     2.234485   137Ap     2.236235   138Ap     2.256221  
     139Ap     2.295380   140Ap     2.383279   141Ap     2.405537  
     142Ap     2.444326   143Ap     2.528134    66App    2.546632  
      67App    2.601516   144Ap     2.623343    68App    2.688975  
     145Ap     2.740450   146Ap     2.797501   147Ap     2.824277  
     148Ap     2.875079    69App    2.883675   149Ap     2.904349  
     150Ap     2.926536   151Ap     2.973037    70App    2.991851  
      71App    3.001818   152Ap     3.028570   153Ap     3.042491  
     154Ap     3.054413    72App    3.064202    73App    3.137974  
     155Ap     3.156736    74App    3.157899    75App    3.185925  
     156Ap     3.202436   157Ap     3.232997   158Ap     3.270000  
      76App    3.281080   159Ap     3.282541   160Ap     3.284281  
      77App    3.294250    78App    3.299016    79App    3.325443  
     161Ap     3.329965    80App    3.351243   162Ap     3.361511  
     163Ap     3.416369   164Ap     3.426256   165Ap     3.462752  
      81App    3.486645    82App    3.521546   166Ap     3.547201  
     167Ap     3.564930   168Ap     3.586544    83App    3.589635  
      84App    3.628943   169Ap     3.637714    85App    3.657132  
     170Ap     3.662669   171Ap     3.692279    86App    3.735189  
     172Ap     3.743420   173Ap     3.798701    87App    3.822392  
     174Ap     3.875938    88App    3.901470   175Ap     3.929473  
      89App    3.932224   176Ap     3.942349    90App    4.018113  
     177Ap     4.031754    91App    4.042448   178Ap     4.050570  
     179Ap     4.092136   180Ap     4.104600    92App    4.124345  
     181Ap     4.127545    93App    4.179306   182Ap     4.204607  
      94App    4.206249    95App    4.215171   183Ap     4.222684  
     184Ap     4.234000    96App    4.238959   185Ap     4.270783  
      97App    4.287643   186Ap     4.307769    98App    4.344372  
     187Ap     4.355377    99App    4.386798   188Ap     4.427733  
     189Ap     4.430218   100App    4.453897   190Ap     4.464764  
     191Ap     4.504237   192Ap     4.530149   193Ap     4.561253  
     194Ap     4.576724   195Ap     4.603531   196Ap     4.626285  
     101App    4.670796   197Ap     4.711893   198Ap     4.820910  
     199Ap     4.867624   200Ap     4.917132   201Ap     4.939655  
     202Ap     4.943738   102App    4.963721   103App    4.980849  
     203Ap     4.991093   104App    5.014081   204Ap     5.026566  
     105App    5.040125   106App    5.073033   205Ap     5.109128  
     107App    5.141829   108App    5.201893   206Ap     5.242975  
     109App    5.270699   207Ap     5.270884   208Ap     5.333771  
     209Ap     5.384594   110App    5.392970   111App    5.399041  
     210Ap     5.455780   211Ap     5.495677   112App    5.515805  
     212Ap     5.554736   213Ap     5.565745   113App    5.571024  
     114App    5.610171   214Ap     5.632448   215Ap     5.672498  
     115App    5.744096   216Ap     5.773070   116App    5.794991  
     217Ap     5.818290   117App    5.850799   118App    5.866595  
     218Ap     5.884161   219Ap     5.940420   220Ap     5.985640  
     119App    6.012847   221Ap     6.033324   120App    6.085151  
     222Ap     6.105204   223Ap     6.147716   224Ap     6.169530  
     225Ap     6.315575   226Ap     6.441312   227Ap     6.598329  
     228Ap     6.734714   229Ap     6.812801   230Ap     6.968770  
     231Ap     7.046538   232Ap     7.123722   233Ap     7.160831  
     234Ap     7.318417   121App   10.054111   235Ap    10.056695  
     236Ap    10.083468   122App   10.115762   237Ap    10.115834  
     123App   10.115868   238Ap    10.115877   124App   10.116066  
     239Ap    10.116066   240Ap    10.117053   125App   12.592811  
     241Ap    12.593085   126App   12.596545   242Ap    12.602717  
     243Ap    12.616320   244Ap    16.908814   245Ap    24.411466  
     246Ap    24.733901   247Ap    34.011645   248Ap    34.069142  
     249Ap    34.516096   127App   84.045840   250Ap    84.048058  
     251Ap    84.072337   252Ap    88.082060   253Ap   288.897108  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390445322656

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988673249943076
    Two-Electron Energy =                 266.3919309874403893
    Total Energy =                       -243.6639044532265643



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:13:12 2019
Module time:
	user time   =      57.88 seconds =       0.96 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    7288.07 seconds =     121.47 minutes
	system time =     121.10 seconds =       2.02 minutes
	total time  =       2562 seconds =      42.70 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:13:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639044532265643 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392669818318161 [Eh]
	 Opposite-Spin Energy      =      -0.8066820432920483 [Eh]
	 Correlation Energy        =      -1.0459490251239745 [Eh]
	 Total Energy              =    -244.7098534783505386 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797556606106054 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680184519504579 [Eh]
	 SCS Correlation Energy    =      -1.0477741125611735 [Eh]
	 SCS Total Energy          =    -244.7116785657877358 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:13:16 2019
Module time:
	user time   =      13.12 seconds =       0.22 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7301.20 seconds =     121.69 minutes
	system time =     121.57 seconds =       2.03 minutes
	total time  =       2566 seconds =      42.77 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70985347835054)

   ==> 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 g5
*** at Tue Mar 12 16:13:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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            6.829839540482     2.066924592070     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13712  B =      0.00259  C =      0.00254 [cm^-1]
  Rotational constants: A =   4110.63526  B =     77.50474  C =     76.10832 [MHz]
  Nuclear repulsion =  268.384755985325739

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798385477E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.37813212698705   -2.88378e+02   2.44689e-01 
   @DF-RHF iter   1:  -418.21942315410138   -1.29841e+02   2.44237e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -410.18490135335423    8.03452e+00   2.06961e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.27399787423366   -9.40891e+01   1.15588e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -431.53691155751653    7.27371e+01   8.87547e-02 DIIS
   @DF-RHF iter   5:  -390.96053790339687    4.05764e+01   1.50896e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -391.51152783018688   -5.50990e-01   1.48626e-01 DIIS
   @DF-RHF iter   7:  -497.81187952051295   -1.06300e+02   9.80952e-02 DIIS
   @DF-RHF iter   8:  -499.50657133828770   -1.69469e+00   9.36977e-02 DIIS
   @DF-RHF iter   9:  -499.85568433474219   -3.49113e-01   9.31444e-02 DIIS
   @DF-RHF iter  10:  -517.01746029383844   -1.71618e+01   7.78394e-02 DIIS
   @DF-RHF iter  11:  -518.70992942861642   -1.69247e+00   7.06309e-02 DIIS
   @DF-RHF iter  12:  -519.52147399258001   -8.11545e-01   6.87464e-02 DIIS
   @DF-RHF iter  13:  -521.64849800698005   -2.12702e+00   5.67459e-02 DIIS
   @DF-RHF iter  14:  -540.02326317509005   -1.83748e+01   9.44432e-03 DIIS
   @DF-RHF iter  15:  -540.15750258012270   -1.34239e-01   4.65111e-03 DIIS
   @DF-RHF iter  16:  -540.18247412837104   -2.49715e-02   1.96327e-03 DIIS
   @DF-RHF iter  17:  -540.18939241379007   -6.91829e-03   8.73090e-04 DIIS
   @DF-RHF iter  18:  -540.19073276864708   -1.34035e-03   3.13572e-04 DIIS
   @DF-RHF iter  19:  -540.19092382325152   -1.91055e-04   8.53209e-05 DIIS
   @DF-RHF iter  20:  -540.19093954877985   -1.57255e-05   1.93413e-05 DIIS
   @DF-RHF iter  21:  -540.19094054349489   -9.94715e-07   7.86835e-06 DIIS
   @DF-RHF iter  22:  -540.19094072206565   -1.78571e-07   1.84536e-06 DIIS
   @DF-RHF iter  23:  -540.19094073333463   -1.12690e-08   3.74033e-07 DIIS
   @DF-RHF iter  24:  -540.19094073384576   -5.11136e-10   9.62925e-08 DIIS
   @DF-RHF iter  25:  -540.19094073388919   -4.34284e-11   4.30778e-08 DIIS
   @DF-RHF iter  26:  -540.19094073389442   -5.22959e-12   1.08750e-08 DIIS
   @DF-RHF iter  27:  -540.19094073389499   -5.68434e-13   2.68060e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.723657     2Ap   -15.714766     3Ap   -15.710527  
       4Ap   -11.524968     5Ap   -11.378338     6Ap    -7.512137  
       7Ap    -5.360731     8Ap    -5.360413     1App   -5.360391  
       9Ap    -2.054250    10Ap    -2.054145     2App   -2.054122  
       3App   -2.053797    11Ap    -2.053797    12Ap    -1.449579  
      13Ap    -1.313998    14Ap    -1.299562    15Ap    -1.063374  
      16Ap    -0.963422    17Ap    -0.903688    18Ap    -0.864126  
      19Ap    -0.791674    20Ap    -0.783320     4App   -0.753964  
      21Ap    -0.727200     5App   -0.675268    22Ap    -0.659632  
      23Ap    -0.657658     6App   -0.549724     7App   -0.517714  
      24Ap    -0.182616    25Ap    -0.180570     8App   -0.180403  

    Virtual:                                                              

      26Ap     0.061136     9App    0.081829    27Ap     0.094901  
      28Ap     0.111556    29Ap     0.134481    30Ap     0.151554  
      10App    0.180912    31Ap     0.184600    32Ap     0.199136  
      33Ap     0.258153    34Ap     0.296638    35Ap     0.391038  
      36Ap     0.399180    37Ap     0.442787    11App    0.541068  
      38Ap     0.569996    39Ap     0.589666    40Ap     0.592246  
      12App    0.608049    41Ap     0.620127    42Ap     0.637783  
      43Ap     0.659225    44Ap     0.743255    45Ap     0.746964  
      13App    0.747374    46Ap     0.764571    47Ap     0.773776  
      14App    0.790757    48Ap     0.800079    49Ap     0.812879  
      50Ap     0.813337    51Ap     0.813708    15App    0.813813  
      16App    0.814970    52Ap     0.814971    53Ap     0.845831  
      54Ap     0.874507    17App    0.890996    18App    0.917132  
      55Ap     0.938269    56Ap     0.961006    19App    1.003106  
      57Ap     1.013928    58Ap     1.016003    59Ap     1.175669  
      60Ap     1.192537    61Ap     1.271269    20App    1.291893  
      21App    1.361952    62Ap     1.372877    22App    1.378768  
      23App    1.454374    24App    1.474502    63Ap     1.481672  
      64Ap     1.507731    65Ap     1.587081    25App    1.685944  
      26App    1.740662    66Ap     1.817617    67Ap     1.863534  
      27App    1.921477    68Ap     1.953781    28App    1.963870  
      69Ap     2.000132    29App    2.016921    70Ap     2.026090  
      71Ap     2.049790    72Ap     2.079748    73Ap     2.084814  
      30App    2.138072    74Ap     2.170022    75Ap     2.181866  
      76Ap     2.238468    77Ap     2.345221    78Ap     2.404526  
      31App    2.495187    79Ap     2.497326    80Ap     2.499944  
      81Ap     2.573340    82Ap     2.636380    32App    2.672258  
      83Ap     2.704261    33App    2.728829    34App    2.760565  
      35App    2.852700    84Ap     2.871829    36App    3.001525  
      37App    3.049311    85Ap     3.139471    38App    3.186096  
      86Ap     3.210444    87Ap     3.239777    88Ap     3.261125  
      89Ap     3.332431    90Ap     3.416590    91Ap     3.461621  
      92Ap     3.494183    93Ap     3.886526    94Ap     3.947662  
      95Ap    19.350884    39App   19.350890    96Ap    19.352234  
      97Ap    56.561744  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.19094073389499

   => Energetics <=

    Nuclear Repulsion Energy =            268.3847559853257394
    One-Electron Energy =               -1380.2843286859701948
    Two-Electron Energy =                 571.7086319667495218
    Total Energy =                       -540.1909407338949904


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.829839540482     2.066924592070     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13712  B =      0.00259  C =      0.00254 [cm^-1]
  Rotational constants: A =   4110.63526  B =     77.50474  C =     76.10832 [MHz]
  Nuclear repulsion =  268.384755985325739

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5415082573E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.33021387181338   -5.40330e+02   1.34145e-02 
   @DF-RHF iter   1:  -540.48501788081205   -1.54804e-01   4.59634e-04 
   @DF-RHF iter   2:  -540.48718758360258   -2.16970e-03   9.46086e-05 DIIS
   @DF-RHF iter   3:  -540.48739950480717   -2.11921e-04   3.62247e-05 DIIS
   @DF-RHF iter   4:  -540.48742589098890   -2.63862e-05   1.10030e-05 DIIS
   @DF-RHF iter   5:  -540.48743014505669   -4.25407e-06   2.58155e-06 DIIS
   @DF-RHF iter   6:  -540.48743036277233   -2.17716e-07   1.07492e-06 DIIS
   @DF-RHF iter   7:  -540.48743041421722   -5.14449e-08   2.44441e-07 DIIS
   @DF-RHF iter   8:  -540.48743041835473   -4.13752e-09   1.06721e-07 DIIS
   @DF-RHF iter   9:  -540.48743041883779   -4.83055e-10   2.25716e-08 DIIS
   @DF-RHF iter  10:  -540.48743041886041   -2.26237e-11   8.66322e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.717361     2Ap   -15.710467     3Ap   -15.703987  
       4Ap   -11.517834     5Ap   -11.369261     6Ap    -7.546331  
       7Ap    -5.394786     8Ap    -5.394378     1App   -5.394350  
       9Ap    -2.088715    10Ap    -2.088573     2App   -2.088542  
       3App   -2.088089    11Ap    -2.088089    12Ap    -1.457565  
      13Ap    -1.322985    14Ap    -1.309074    15Ap    -1.068633  
      16Ap    -0.965710    17Ap    -0.899159    18Ap    -0.859866  
      19Ap    -0.786795    20Ap    -0.778618     4App   -0.750609  
      21Ap    -0.721655    22Ap    -0.688751     5App   -0.672110  
      23Ap    -0.655190     6App   -0.546310     7App   -0.514415  
      24Ap    -0.207812    25Ap    -0.206529     8App   -0.206408  

    Virtual:                                                              

      26Ap    -0.009865    27Ap     0.018386    28Ap     0.032347  
      29Ap     0.060015     9App    0.060387    30Ap     0.061058  
      31Ap     0.072667    10App    0.079367    11App    0.108374  
      32Ap     0.108697    33Ap     0.117786    34Ap     0.124408  
      12App    0.126820    35Ap     0.128479    13App    0.135309  
      36Ap     0.136929    37Ap     0.160374    14App    0.166102  
      38Ap     0.174889    39Ap     0.179117    15App    0.183205  
      40Ap     0.189062    41Ap     0.206482    16App    0.214593  
      42Ap     0.226783    43Ap     0.233434    44Ap     0.238348  
      45Ap     0.245075    17App    0.253784    46Ap     0.254061  
      18App    0.256762    19App    0.267364    47Ap     0.269042  
      20App    0.274117    48Ap     0.275273    49Ap     0.280129  
      50Ap     0.289142    51Ap     0.295190    21App    0.298150  
      52Ap     0.305774    53Ap     0.316374    54Ap     0.321801  
      22App    0.323402    55Ap     0.343855    56Ap     0.346541  
      23App    0.354004    57Ap     0.370107    24App    0.380797  
      58Ap     0.388092    59Ap     0.388842    25App    0.397515  
      60Ap     0.400148    26App    0.407989    61Ap     0.410697  
      62Ap     0.422989    63Ap     0.432291    64Ap     0.445663  
      65Ap     0.449156    27App    0.451965    66Ap     0.461980  
      28App    0.467261    67Ap     0.474317    29App    0.483964  
      68Ap     0.489244    69Ap     0.495653    70Ap     0.499595  
      71Ap     0.502248    30App    0.511299    72Ap     0.520877  
      73Ap     0.526688    74Ap     0.534539    31App    0.551594  
      75Ap     0.577862    32App    0.587493    76Ap     0.594607  
      77Ap     0.602965    33App    0.610340    34App    0.629972  
      78Ap     0.637736    79Ap     0.638691    35App    0.641972  
      80Ap     0.644041    36App    0.649872    81Ap     0.654440  
      82Ap     0.666364    37App    0.685551    83Ap     0.695027  
      84Ap     0.715295    38App    0.722778    85Ap     0.760379  
      86Ap     0.779875    87Ap     0.786117    39App    0.807602  
      88Ap     0.819554    89Ap     0.827580    40App    0.836407  
      90Ap     0.838477    91Ap     0.855076    41App    0.861353  
      92Ap     0.873944    93Ap     0.882637    94Ap     0.911468  
      95Ap     0.935528    96Ap     0.942499    97Ap     0.966213  
      98Ap     0.997670    42App    1.000388    99Ap     1.020184  
     100Ap     1.028998    43App    1.034569   101Ap     1.051908  
      44App    1.059626   102Ap     1.077700   103Ap     1.093775  
     104Ap     1.108060    45App    1.129410    46App    1.139564  
     105Ap     1.144650    47App    1.163842    48App    1.188508  
     106Ap     1.198914   107Ap     1.214041   108Ap     1.244712  
      49App    1.244921   109Ap     1.272790    50App    1.278379  
     110Ap     1.300965    51App    1.305514   111Ap     1.305922  
      52App    1.305955   112Ap     1.306074    53App    1.306805  
     113Ap     1.306806   114Ap     1.312127    54App    1.313354  
      55App    1.358938   115Ap     1.360324   116Ap     1.372642  
     117Ap     1.413326    56App    1.442095   118Ap     1.443565  
     119Ap     1.450047   120Ap     1.483566   121Ap     1.509210  
     122Ap     1.540646   123Ap     1.573735    57App    1.580581  
     124Ap     1.590420    58App    1.614794   125Ap     1.618834  
      59App    1.625549   126Ap     1.645108   127Ap     1.655019  
     128Ap     1.681730   129Ap     1.692962   130Ap     1.704655  
      60App    1.710988   131Ap     1.744634    61App    1.754810  
      62App    1.786791   132Ap     1.802212   133Ap     1.923994  
      63App    1.926797    64App    1.947797   134Ap     1.948712  
      65App    1.952617   135Ap     1.958624    66App    1.966647  
     136Ap     1.973312   137Ap     2.004264   138Ap     2.017789  
      67App    2.056532   139Ap     2.058595   140Ap     2.068036  
     141Ap     2.080222   142Ap     2.115218   143Ap     2.180273  
      68App    2.248688   144Ap     2.320111   145Ap     2.372913  
     146Ap     2.460562   147Ap     2.482569   148Ap     2.521806  
     149Ap     2.606308    69App    2.624429    70App    2.678339  
     150Ap     2.700197    71App    2.765450   151Ap     2.818909  
     152Ap     2.872600   153Ap     2.898114    72App    2.954737  
     154Ap     2.955037   155Ap     2.984128   156Ap     2.999361  
     157Ap     3.051005    73App    3.062579    74App    3.077191  
     158Ap     3.103628   159Ap     3.118364   160Ap     3.132268  
      75App    3.141933    76App    3.209578    77App    3.229761  
     161Ap     3.232983    78App    3.263767   162Ap     3.277549  
     163Ap     3.310603   164Ap     3.346064    79App    3.359062  
     165Ap     3.360148   166Ap     3.366043    80App    3.370358  
      81App    3.375241    82App    3.401376   167Ap     3.403261  
      83App    3.429430   168Ap     3.435033   169Ap     3.491837  
     170Ap     3.502821   171Ap     3.540762    84App    3.556595  
      85App    3.596981   172Ap     3.625312   173Ap     3.641979  
     174Ap     3.661785    86App    3.667383   175Ap     3.667563  
      87App    3.667689   176Ap     3.667712    88App    3.668222  
     177Ap     3.668223    89App    3.668609   178Ap     3.670376  
      90App    3.701944   179Ap     3.716558    91App    3.729940  
     180Ap     3.738757   181Ap     3.768148    92App    3.814003  
     182Ap     3.821971   183Ap     3.871741    93App    3.898399  
     184Ap     3.948643    94App    3.976059   185Ap     4.002916  
      95App    4.016251   186Ap     4.017720    96App    4.092485  
     187Ap     4.109310    97App    4.119864   188Ap     4.126268  
     189Ap     4.171731   190Ap     4.203260    98App    4.203377  
      99App    4.252740   100App    4.280390   191Ap     4.281023  
     101App    4.297258   192Ap     4.298306   193Ap     4.307794  
     102App    4.315411   194Ap     4.348814   103App    4.364823  
     195Ap     4.389488   104App    4.419994   196Ap     4.429914  
     105App    4.461149   197Ap     4.503962   198Ap     4.504772  
     106App    4.525617   199Ap     4.541921   200Ap     4.578455  
     201Ap     4.607922   202Ap     4.637666   203Ap     4.654617  
     204Ap     4.679578   205Ap     4.701769   107App    4.742754  
     206Ap     4.791293   207Ap     4.844279   208Ap     4.894451  
     209Ap     4.947160   210Ap     4.989664   211Ap     5.013590  
     212Ap     5.026157   108App    5.045371   109App    5.053763  
     213Ap     5.069701   110App    5.088871   214Ap     5.102603  
     111App    5.116825   112App    5.154733   215Ap     5.188716  
     113App    5.217142   114App    5.275947   216Ap     5.319322  
     217Ap     5.343031   115App    5.344429   218Ap     5.412597  
     219Ap     5.457842   116App    5.471144   117App    5.473575  
     220Ap     5.531653   221Ap     5.571355   118App    5.593181  
     222Ap     5.630853   223Ap     5.641153   119App    5.641656  
     120App    5.685889   224Ap     5.705415   225Ap     5.749297  
     121App    5.821648   226Ap     5.847876   122App    5.872110  
     227Ap     5.895649   123App    5.922508   124App    5.943084  
     228Ap     5.956730   229Ap     6.021186   230Ap     6.065096  
     125App    6.093596   231Ap     6.111327   126App    6.162196  
     232Ap     6.180416   233Ap     6.224728   234Ap     6.246567  
     235Ap     6.394158   236Ap     6.520289   237Ap     6.677203  
     238Ap     6.810739   239Ap     6.892731   240Ap     7.049724  
     241Ap     7.125370   242Ap     7.201507   243Ap     7.237829  
     244Ap     7.396761   245Ap    24.489129   246Ap    24.805008  
     247Ap    34.087391   248Ap    34.149684   249Ap    34.594083  
     127App   35.413719   250Ap    35.415608   251Ap    35.436219  
     252Ap    43.630186   253Ap   118.861023  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.48743041886041

   => Energetics <=

    Nuclear Repulsion Energy =            268.3847559853257394
    One-Electron Energy =               -1380.1264606206614189
    Two-Electron Energy =                 571.2542742164753236
    Total Energy =                       -540.4874304188604128



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:   322.6632      Y:    97.6480      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -334.8830      Y:  -100.7977      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.2199      Y:    -3.1496      Z:     0.0000     Total:    12.6193

  Dipole Moment: [D]
     X:   -31.0599      Y:    -8.0055      Z:     0.0000     Total:    32.0750


*** tstop() called on g5 at Tue Mar 12 16:13:36 2019
Module time:
	user time   =      61.61 seconds =       1.03 minutes
	system time =       0.87 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    7362.83 seconds =     122.71 minutes
	system time =     122.44 seconds =       2.04 minutes
	total time  =       2586 seconds =      43.10 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:13:36 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4874304188604128 [Eh]
	 Singles Energy            =      -0.0000000000001582 [Eh]
	 Same-Spin Energy          =      -0.4510326192449072 [Eh]
	 Opposite-Spin Energy      =      -1.1868770782590137 [Eh]
	 Correlation Energy        =      -1.6379096975040790 [Eh]
	 Total Energy              =    -542.1253401163644412 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503442064149691 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4242524939108163 [Eh]
	 SCS Correlation Energy    =      -1.5745967003259436 [Eh]
	 SCS Total Energy          =    -542.0620271191863822 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:13:40 2019
Module time:
	user time   =      15.94 seconds =       0.27 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7378.78 seconds =     122.98 minutes
	system time =     123.00 seconds =       2.05 minutes
	total time  =       2590 seconds =      43.17 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.12534011636444)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045190013968        0.000000000000        0.000000000000
        2     -542.125340116364      -50.294950679769      -50.294950679769

   => 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]: 5.2   -50.294951
Molecule: Setting geometry variable R to 5.300000


   ===> 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 g5
*** at Tue Mar 12 16:13:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            6.929668320106     2.072773930379     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13698  B =      0.00252  C =      0.00247 [cm^-1]
  Rotational constants: A =   4106.40768  B =     75.45355  C =     74.12806 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798441015E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97008884640698   -3.09701e+01   2.38853e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -154.66244415902736   -1.23692e+02   2.71082e-01 
   @DF-RHF iter   2:  -290.16831471267750   -1.35506e+02   1.57842e-01 DIIS
   @DF-RHF iter   3:  -295.12058282029790   -4.95227e+00   3.34594e-02 DIIS
   @DF-RHF iter   4:  -296.67792259145415   -1.55734e+00   8.12792e-03 DIIS
   @DF-RHF iter   5:  -296.72216594350920   -4.42434e-02   1.61722e-03 DIIS
   @DF-RHF iter   6:  -296.72484254692489   -2.67660e-03   1.07486e-04 DIIS
   @DF-RHF iter   7:  -296.72486108589078   -1.85390e-05   1.89050e-05 DIIS
   @DF-RHF iter   8:  -296.72486152014426   -4.34253e-07   1.96344e-06 DIIS
   @DF-RHF iter   9:  -296.72486152823188   -8.08762e-09   1.62387e-07 DIIS
   @DF-RHF iter  10:  -296.72486152836672   -1.34833e-10   4.73418e-08 DIIS
   @DF-RHF iter  11:  -296.72486152837314   -6.42331e-12   2.12787e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432830     2Ap    -5.281222     3Ap    -5.281202  
       1App   -5.281202     4Ap    -1.974733     5Ap    -1.974726  
       2App   -1.974726     3App   -1.974705     6Ap    -1.974705  
       7Ap    -0.580412     4App   -0.102055     8Ap    -0.102054  
       9Ap    -0.102027  

    Virtual:                                                              

      10Ap     0.150232    11Ap     0.200015    12Ap     0.229909  
      13Ap     0.284183     5App    0.297517    14Ap     0.299071  
      15Ap     0.353360    16Ap     0.389601    17Ap     0.401412  
       6App    0.456248    18Ap     0.459388    19Ap     0.540316  
      20Ap     0.558952     7App    0.584232    21Ap     0.599435  
      22Ap     0.656432    23Ap     0.669890     8App    0.677005  
      24Ap     0.707633     9App    0.758279    25Ap     0.762030  
      26Ap     0.825068    10App    0.825251    27Ap     0.826786  
      28Ap     0.828804    29Ap     0.841458    11App    0.893281  
      30Ap     0.893281    31Ap     0.893281    12App    0.893282  
      32Ap     0.893284    13App    0.916970    33Ap     0.961736  
      34Ap     0.984417    35Ap     1.047977    36Ap     1.141712  
      37Ap     1.166530    38Ap     1.292027    39Ap     1.341403  
      14App    1.585722    40Ap     1.647304    41Ap     1.720591  
      42Ap     1.746740    43Ap     1.798589    44Ap     1.809777  
      45Ap     1.835994    46Ap     1.918663    47Ap     2.004639  
      15App    2.005729    16App    2.096602    48Ap     2.120025  
      17App    2.120439    49Ap     2.153112    18App    2.211806  
      50Ap     2.237096    19App    2.246419    51Ap     2.270564  
      20App    2.282131    52Ap     2.329435    21App    2.339909  
      53Ap     2.388046    54Ap     2.412538    55Ap     2.417874  
      22App    2.452664    56Ap     2.491031    23App    2.514678  
      57Ap     2.641212    58Ap     2.691800    59Ap     2.712780  
      24App    2.745910    60Ap     2.768294    61Ap     2.898128  
      25App    2.904058    26App    2.914419    62Ap     2.988713  
      63Ap     3.018152    64Ap     3.100939    27App    3.179991  
      65Ap     3.184318    66Ap     3.212992    67Ap     3.274413  
      68Ap     3.307853    69Ap     3.411838    70Ap     3.489362  
      28App    3.510185    71Ap     3.559046    72Ap     3.639433  
      73Ap     3.941206    29App    3.971800    30App    3.994038  
      31App    4.054874    32App    4.099681    33App    4.130422  
      34App    4.164669    35App    4.277343    74Ap     4.303707  
      75Ap     4.329847    36App    4.404220    76Ap     4.413148  
      37App    4.431973    77Ap     4.490845    78Ap     4.657559  
      79Ap     4.811983    80Ap     4.922079    81Ap     5.039852  
      82Ap     5.084209    38App    5.233200    83Ap     5.263180  
      84Ap     5.460088    85Ap     5.881231    86Ap     6.232238  
      87Ap     6.255906    88Ap     6.351526    89Ap     6.386931  
      39App   19.430015    90Ap    19.430041    91Ap    19.431258  
      92Ap    19.491539    93Ap    19.729274    94Ap    26.727027  
      95Ap    26.867293    96Ap    26.964475    97Ap    56.640965  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72486152837314

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3765257460556768
    Two-Electron Energy =                 228.6516642176825940
    Total Energy =                       -296.7248615283730828


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.929668320106     2.072773930379     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13698  B =      0.00252  C =      0.00247 [cm^-1]
  Rotational constants: A =   4106.40768  B =     75.45355  C =     74.12806 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5423755381E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72934354205859   -2.96729e+02   1.27855e-03 
   @DF-RHF iter   1:  -296.74257140808936   -1.32279e-02   1.73128e-04 
   @DF-RHF iter   2:  -296.74375295393605   -1.18155e-03   5.29125e-05 DIIS
   @DF-RHF iter   3:  -296.74390761858547   -1.54665e-04   9.18478e-06 DIIS
   @DF-RHF iter   4:  -296.74391015397953   -2.53539e-06   2.80623e-06 DIIS
   @DF-RHF iter   5:  -296.74391032103443   -1.67055e-07   2.11100e-07 DIIS
   @DF-RHF iter   6:  -296.74391032430668   -3.27225e-09   4.38150e-08 DIIS
   @DF-RHF iter   7:  -296.74391032438950   -8.28209e-11   2.17616e-08 DIIS
   @DF-RHF iter   8:  -296.74391032440155   -1.20508e-11   6.41532e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465613     2Ap    -5.313796     3Ap    -5.313794  
       1App   -5.313794     4Ap    -2.007694     5Ap    -2.007693  
       2App   -2.007693     6Ap    -2.007691     3App   -2.007691  
       7Ap    -0.608433     4App   -0.126752     8Ap    -0.126751  
       9Ap    -0.126744  

    Virtual:                                                              

      10Ap     0.101685    11Ap     0.132315    12Ap     0.155102  
      13Ap     0.180316     5App    0.181390    14Ap     0.188619  
       6App    0.189929    15Ap     0.192499    16Ap     0.204156  
      17Ap     0.212492    18Ap     0.234230     7App    0.243442  
      19Ap     0.257975     8App    0.264989    20Ap     0.265985  
      21Ap     0.280730    22Ap     0.293437    23Ap     0.294893  
       9App    0.311374    10App    0.315195    24Ap     0.322054  
      25Ap     0.337587    11App    0.339884    26Ap     0.342160  
      27Ap     0.344460    12App    0.344749    28Ap     0.354564  
      29Ap     0.359147    30Ap     0.368112    13App    0.377469  
      31Ap     0.393509    32Ap     0.395380    14App    0.398937  
      15App    0.408796    33Ap     0.413678    34Ap     0.429668  
      16App    0.432406    35Ap     0.438302    36Ap     0.454744  
      17App    0.467878    37Ap     0.468553    38Ap     0.470883  
      39Ap     0.477771    18App    0.498779    40Ap     0.506531  
      19App    0.520555    41Ap     0.521203    42Ap     0.532281  
      43Ap     0.539321    20App    0.541424    21App    0.543041  
      44Ap     0.545316    22App    0.557919    45Ap     0.561599  
      46Ap     0.572151    47Ap     0.583438    48Ap     0.599059  
      49Ap     0.619856    50Ap     0.627136    23App    0.632648  
      51Ap     0.639504    24App    0.650827    52Ap     0.653000  
      53Ap     0.671093    54Ap     0.673666    25App    0.698763  
      55Ap     0.700698    26App    0.702283    56Ap     0.714196  
      27App    0.715714    57Ap     0.721353    28App    0.723360  
      29App    0.727226    58Ap     0.730425    59Ap     0.743647  
      30App    0.748518    60Ap     0.757520    31App    0.772832  
      61Ap     0.773472    62Ap     0.780244    63Ap     0.799256  
      64Ap     0.807479    65Ap     0.826120    66Ap     0.843799  
      32App    0.848828    67Ap     0.860434    68Ap     0.862910  
      33App    0.885924    69Ap     0.895340    34App    0.903347  
      70Ap     0.945494    71Ap     0.947629    72Ap     0.967220  
      35App    0.974105    73Ap     0.990418    74Ap     1.015316  
      75Ap     1.029339    76Ap     1.071881    77Ap     1.083415  
      78Ap     1.102263    36App    1.113994    79Ap     1.173572  
      80Ap     1.219452    81Ap     1.288530    37App    1.306008  
      82Ap     1.332280    38App    1.365986    83Ap     1.369779  
      84Ap     1.386275    39App    1.386397    85Ap     1.386397  
      40App    1.386399    41App    1.386428    86Ap     1.386604  
      87Ap     1.387954    88Ap     1.394155    42App    1.397111  
      89Ap     1.413216    43App    1.442044    90Ap     1.443458  
      91Ap     1.447613    44App    1.469274    92Ap     1.470809  
      45App    1.478038    93Ap     1.493916    94Ap     1.505374  
      46App    1.509218    95Ap     1.555134    96Ap     1.557052  
      47App    1.567301    97Ap     1.576774    48App    1.596492  
      98Ap     1.607123    99Ap     1.620581   100Ap     1.632269  
      49App    1.634315    50App    1.657470   101Ap     1.668028  
     102Ap     1.671475   103Ap     1.682690    51App    1.688826  
     104Ap     1.693302    52App    1.695074   105Ap     1.699676  
     106Ap     1.720874    53App    1.733311   107Ap     1.741924  
     108Ap     1.763308    54App    1.779074   109Ap     1.793099  
     110Ap     1.808894   111Ap     1.832643   112Ap     1.861402  
      55App    1.870539   113Ap     1.871565   114Ap     1.888035  
      56App    1.915403   115Ap     1.922071    57App    2.004832  
     116Ap     2.007958    58App    2.027342   117Ap     2.027602  
      59App    2.031894   118Ap     2.039429   119Ap     2.055067  
     120Ap     2.058451   121Ap     2.123155    60App    2.138786  
     122Ap     2.141307   123Ap     2.200464    61App    2.204495  
     124Ap     2.232918    62App    2.239601   125Ap     2.351565  
     126Ap     2.378533    63App    2.440946   127Ap     2.444257  
      64App    2.454638   128Ap     2.478207   129Ap     2.533491  
     130Ap     2.563690   131Ap     2.577793    65App    2.661418  
     132Ap     2.672434    66App    2.743164   133Ap     2.768620  
     134Ap     2.848095   135Ap     2.926857   136Ap     2.952505  
     137Ap     3.112373   138Ap     3.160504   139Ap     3.171985  
     140Ap     3.289117   141Ap     3.314877   142Ap     3.521840  
     143Ap     3.570913    67App    3.697628   144Ap     3.718934  
      68App    3.748341   145Ap     3.748341    69App    3.748342  
     146Ap     3.748348    70App    3.748355   147Ap     3.748456  
     148Ap     3.749505    71App    3.773458    72App    3.817058  
      73App    3.888750   149Ap     3.905191    74App    3.910777  
      75App    3.927495    76App    3.947343   150Ap     3.969708  
      77App    3.992160   151Ap     4.005468    78App    4.086876  
     152Ap     4.087027    79App    4.095718   153Ap     4.113611  
     154Ap     4.127044   155Ap     4.189019   156Ap     4.211234  
      80App    4.244787   157Ap     4.262152   158Ap     4.291316  
      81App    4.305317   159Ap     4.311050   160Ap     4.377615  
      82App    4.386105    83App    4.427416   161Ap     4.434028  
      84App    4.455145   162Ap     4.471856   163Ap     4.510675  
      85App    4.544062   164Ap     4.549229   165Ap     4.608663  
     166Ap     4.639730    86App    4.651787    87App    4.658261  
     167Ap     4.660845    88App    4.684250   168Ap     4.704721  
      89App    4.716554   169Ap     4.729375    90App    4.749961  
      91App    4.760168   170Ap     4.769418   171Ap     4.787384  
     172Ap     4.806298   173Ap     4.843446    92App    4.848162  
     174Ap     4.854562    93App    4.856838    94App    4.889383  
      95App    4.898484   175Ap     4.903538    96App    4.916961  
     176Ap     4.917226   177Ap     4.923594    97App    4.937913  
     178Ap     4.939277    98App    4.940510   179Ap     4.952479  
      99App    4.978040   180Ap     4.991114   181Ap     5.024860  
     182Ap     5.038991   183Ap     5.071778   100App    5.081312  
     184Ap     5.090108   101App    5.107691   185Ap     5.150471  
     186Ap     5.175818   102App    5.183715   187Ap     5.242808  
     188Ap     5.246829   103App    5.293195   189Ap     5.297962  
     190Ap     5.333932   191Ap     5.374750   192Ap     5.446334  
     193Ap     5.470066   194Ap     5.501779   104App    5.503937  
     195Ap     5.549012   196Ap     5.568746   197Ap     5.618356  
     198Ap     5.689449   199Ap     5.795023   200Ap     5.845559  
     201Ap     5.869940   202Ap     5.925141   203Ap     5.942176  
     105App    5.990134   204Ap     6.075400   106App    6.103459  
     205Ap     6.214950   206Ap     6.224419   107App    6.245765  
     108App    6.329230   207Ap     6.365250   109App    6.385191  
     110App    6.464302   208Ap     6.485412   111App    6.490045  
     112App    6.527814   209Ap     6.565524   113App    6.612629  
     210Ap     6.634903   114App    6.769393   211Ap     6.774624  
     115App    6.807265   212Ap     6.808482   213Ap     6.947614  
     214Ap     6.988296   116App    7.075824   215Ap     7.131186  
     216Ap     7.149649   117App    7.216537   118App    7.310050  
     217Ap     7.318507   119App    7.353443   120App    7.396690  
     121App    7.429710   122App    7.435046   218Ap     7.472316  
     123App    7.531590   124App    7.579230   219Ap     7.608324  
     220Ap     7.685814   125App    7.763736   221Ap     7.850251  
     126App    7.913896   222Ap     7.937527   223Ap     7.972152  
     224Ap     8.067555   225Ap     8.113658   226Ap     8.185011  
     227Ap     8.347067   228Ap     8.387307   229Ap     8.695965  
     230Ap     8.735908   231Ap     8.840697   232Ap     8.867276  
     233Ap     8.945159   234Ap     9.447097   235Ap     9.477947  
     236Ap     9.524882   237Ap     9.598729   238Ap     9.819933  
     239Ap     9.848247   240Ap    11.497729   241Ap    11.683403  
     242Ap    14.954660   243Ap    15.000301   244Ap    15.358469  
     127App   35.494295   245Ap    35.495893   246Ap    35.514365  
     247Ap    43.709417   248Ap    67.383253   249Ap    67.575714  
     250Ap    94.701765   251Ap    94.776369   252Ap    95.237763  
     253Ap   118.941361  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74391032440155

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6195407651447340
    Two-Electron Energy =                 227.8756304407431514
    Total Energy =                       -296.7439103244015541



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:   327.3794      Y:    97.9244      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -340.4772      Y:  -101.8421      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.0978      Y:    -3.9177      Z:     0.0000     Total:    13.6712

  Dipole Moment: [D]
     X:   -33.2913      Y:    -9.9577      Z:     0.0000     Total:    34.7487


*** tstop() called on g5 at Tue Mar 12 16:14:12 2019
Module time:
	user time   =      54.18 seconds =       0.90 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    7433.73 seconds =     123.90 minutes
	system time =     123.55 seconds =       2.06 minutes
	total time  =       2622 seconds =      43.70 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:14:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7439103244015541 [Eh]
	 Singles Energy            =      -0.0000000000001538 [Eh]
	 Same-Spin Energy          =      -0.2115278999111552 [Eh]
	 Opposite-Spin Energy      =      -0.3798894077364841 [Eh]
	 Correlation Energy        =      -0.5914173076477932 [Eh]
	 Total Energy              =    -297.3353276320493705 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705092999703851 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4558672892837809 [Eh]
	 SCS Correlation Energy    =      -0.5263765892543198 [Eh]
	 SCS Total Energy          =    -297.2702869136558661 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:14:17 2019
Module time:
	user time   =      12.83 seconds =       0.21 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7446.57 seconds =     124.11 minutes
	system time =     124.02 seconds =       2.07 minutes
	total time  =       2627 seconds =      43.78 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33532763204937)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:14:17 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.929668320106     2.072773930379     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13698  B =      0.00252  C =      0.00247 [cm^-1]
  Rotational constants: A =   4106.40768  B =     75.45355  C =     74.12806 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798441015E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127079322559   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959490476131   -2.13832e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106724755271   -1.31472e-01   4.21577e-03 DIIS
   @DF-RHF iter   3:  -243.38496529665429   -2.38980e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723337362629   -2.26808e-03   2.55717e-04 DIIS
   @DF-RHF iter   5:  -243.38738353496936   -1.50161e-04   9.28278e-05 DIIS
   @DF-RHF iter   6:  -243.38740850555308   -2.49706e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38740975584199   -1.25029e-06   5.96246e-06 DIIS
   @DF-RHF iter   8:  -243.38740984450706   -8.86651e-08   1.57443e-06 DIIS
   @DF-RHF iter   9:  -243.38740985115430   -6.64724e-09   4.36867e-07 DIIS
   @DF-RHF iter  10:  -243.38740985173672   -5.82418e-10   1.51480e-07 DIIS
   @DF-RHF iter  11:  -243.38740985180246   -6.57394e-11   4.40369e-08 DIIS
   @DF-RHF iter  12:  -243.38740985180959   -7.13385e-12   1.71310e-08 DIIS
   @DF-RHF iter  13:  -243.38740985181053   -9.37916e-13   5.98819e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.013959     5App    0.006777    18Ap     0.022722  
      19Ap     0.028692    20Ap     0.053967    21Ap     0.078863  
      22Ap     0.089190    23Ap     0.115167     6App    0.116607  
      24Ap     0.120919    25Ap     0.180344    26Ap     0.181331  
       7App    0.182563    27Ap     0.183739    28Ap     0.222646  
      29Ap     0.313943    30Ap     0.324583    31Ap     0.368679  
       8App    0.470427    32Ap     0.496680    33Ap     0.519155  
       9App    0.533818    34Ap     0.545033    35Ap     0.564733  
      36Ap     0.574511    37Ap     0.696920    38Ap     0.701328  
      10App    0.723508    39Ap     0.724391    40Ap     0.742660  
      41Ap     0.775855    42Ap     0.787540    11App    0.817742  
      12App    0.839295    43Ap     0.860470    44Ap     0.884181  
      45Ap     0.906510    13App    0.927060    46Ap     0.934928  
      47Ap     0.945469    48Ap     0.999434    49Ap     0.999843  
      14App    0.999945    15App    1.001094    50Ap     1.001095  
      51Ap     1.099206    52Ap     1.101914    16App    1.102281  
      53Ap     1.102289    54Ap     1.119582    55Ap     1.194987  
      17App    1.219654    18App    1.288362    56Ap     1.296572  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404421    58Ap     1.433814    59Ap     1.514934  
      22App    1.618360    23App    1.666594    60Ap     1.743720  
      61Ap     1.785095    24App    1.849555    62Ap     1.882321  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975872    66Ap     2.000938  
      67Ap     2.012883    27App    2.066012    68Ap     2.093270  
      69Ap     2.106240    70Ap     2.164329    71Ap     2.269383  
      72Ap     2.330422    73Ap     2.414546    28App    2.423634  
      74Ap     2.430790    75Ap     2.500185    76Ap     2.561439  
      29App    2.595255    77Ap     2.629586    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801481  
      33App    2.927552    34App    2.972886    79Ap     3.067576  
      35App    3.115647    80Ap     3.138223    81Ap     3.164568  
      82Ap     3.182220    83Ap     3.257455    84Ap     3.337795  
      85Ap     3.386118    86Ap     3.419363    87Ap     3.808497  
      88Ap     3.872625    89Ap     7.751437    36App    7.751510  
      90Ap     7.751634    91Ap     9.166756    92Ap    10.183136  
      93Ap    10.183208    37App   10.183227    38App   10.183449  
      94Ap    10.183450    39App   53.965979    95Ap    53.965994  
      96Ap    53.967804    97Ap   128.350100  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740985181053

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388052832263156
    Two-Electron Energy =                 266.1083635470884587
    Total Energy =                       -243.3874098518105029


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           6.929668320106     2.072773930379     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13698  B =      0.00252  C =      0.00247 [cm^-1]
  Rotational constants: A =   4106.40768  B =     75.45355  C =     74.12806 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5423755381E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52224431893123   -2.43522e+02   1.33527e-02 
   @DF-RHF iter   1:  -243.66289429221251   -1.40650e-01   4.22349e-04 
   @DF-RHF iter   2:  -243.66383009760571   -9.35805e-04   7.48301e-05 DIIS
   @DF-RHF iter   3:  -243.66389378210695   -6.36845e-05   2.75792e-05 DIIS
   @DF-RHF iter   4:  -243.66390324613150   -9.46402e-06   7.09486e-06 DIIS
   @DF-RHF iter   5:  -243.66390420783182   -9.61700e-07   1.83235e-06 DIIS
   @DF-RHF iter   6:  -243.66390425959850   -5.17667e-08   6.80353e-07 DIIS
   @DF-RHF iter   7:  -243.66390426830782   -8.70932e-09   1.35970e-07 DIIS
   @DF-RHF iter   8:  -243.66390426865104   -3.43221e-10   5.52863e-08 DIIS
   @DF-RHF iter   9:  -243.66390426870811   -5.70708e-11   1.33702e-08 DIIS
   @DF-RHF iter  10:  -243.66390426871368   -5.57066e-12   5.25740e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787252  
       4Ap   -11.595720     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084788    18Ap    -0.058597    19Ap    -0.050153  
      20Ap    -0.028651     5App   -0.025843    21Ap    -0.021176  
       6App   -0.012403    22Ap    -0.009819    23Ap    -0.007106  
      24Ap    -0.002872    25Ap     0.015281     7App    0.017302  
      26Ap     0.038298     8App    0.047562    27Ap     0.048035  
      28Ap     0.059735     9App    0.060965    29Ap     0.073926  
      10App    0.076349    30Ap     0.095876    31Ap     0.102056  
      11App    0.111540    32Ap     0.116183    12App    0.121872  
      33Ap     0.123421    13App    0.126390    34Ap     0.126610  
      35Ap     0.132916    14App    0.143974    36Ap     0.145662  
      37Ap     0.151961    15App    0.152129    38Ap     0.161232  
      39Ap     0.163229    40Ap     0.169098    41Ap     0.176158  
      16App    0.177089    17App    0.187949    42Ap     0.203350  
      43Ap     0.208906    44Ap     0.219039    45Ap     0.221663  
      18App    0.223265    46Ap     0.234905    47Ap     0.240336  
      48Ap     0.254541    19App    0.255128    49Ap     0.271157  
      20App    0.272344    50Ap     0.275331    51Ap     0.294432  
      21App    0.303987    52Ap     0.309698    53Ap     0.315858  
      54Ap     0.324952    22App    0.329127    55Ap     0.335158  
      23App    0.335554    56Ap     0.344584    57Ap     0.358404  
      58Ap     0.373531    59Ap     0.376041    24App    0.378061  
      60Ap     0.398496    25App    0.405933    61Ap     0.407171  
      62Ap     0.416501    63Ap     0.425719    64Ap     0.429192  
      26App    0.439872    65Ap     0.443907    66Ap     0.457114  
      27App    0.470896    67Ap     0.483112    28App    0.510452  
      68Ap     0.514542    69Ap     0.525421    29App    0.537382  
      30App    0.557897    70Ap     0.558200    71Ap     0.568491  
      31App    0.599647    72Ap     0.602880    32App    0.609275  
      73Ap     0.619238    74Ap     0.622822    75Ap     0.632878  
      33App    0.633310    34App    0.636939    76Ap     0.640604  
      77Ap     0.650058    35App    0.653219    78Ap     0.659572  
      79Ap     0.688965    80Ap     0.702907    81Ap     0.712871  
      36App    0.737641    82Ap     0.747415    83Ap     0.756672  
      37App    0.758986    84Ap     0.767459    38App    0.784948  
      85Ap     0.786146    86Ap     0.805666    87Ap     0.812834  
      88Ap     0.845533    89Ap     0.863325    90Ap     0.879584  
      91Ap     0.917345    39App    0.927052    92Ap     0.940962  
      93Ap     0.953749    40App    0.961108    94Ap     0.974192  
      41App    0.980280    95Ap     1.001873    96Ap     1.013928  
      97Ap     1.030275    42App    1.054864    43App    1.065199  
      98Ap     1.067831    44App    1.088773    99Ap     1.101781  
      45App    1.110820   100Ap     1.123494   101Ap     1.135613  
      46App    1.164865   102Ap     1.172321   103Ap     1.198022  
      47App    1.204383   104Ap     1.222393    48App    1.238601  
     105Ap     1.281695    49App    1.284567   106Ap     1.298582  
     107Ap     1.336448   108Ap     1.365420    50App    1.366063  
     109Ap     1.377471   110Ap     1.405562   111Ap     1.435061  
     112Ap     1.459139   113Ap     1.490154    51App    1.504214  
     114Ap     1.513724    52App    1.548912   115Ap     1.567914  
     116Ap     1.597814   117Ap     1.618690   118Ap     1.632530  
      53App    1.639409   119Ap     1.665962    54App    1.677330  
      55App    1.713045   120Ap     1.731086   121Ap     1.844264  
      56App    1.849718    57App    1.880246   122Ap     1.882313  
      58App    1.890830   123Ap     1.891927    59App    1.892975  
     124Ap     1.893308    60App    1.893396   125Ap     1.893409  
      61App    1.894187   126Ap     1.894187   127Ap     1.910749  
     128Ap     1.929706   129Ap     1.942836    62App    1.978412  
     130Ap     1.985291   131Ap     1.990170   132Ap     2.000934  
     133Ap     2.037546   134Ap     2.102350    63App    2.174431  
      64App    2.227295   135Ap     2.227508    65App    2.230394  
     136Ap     2.234617   137Ap     2.237352   138Ap     2.256111  
     139Ap     2.295302   140Ap     2.383229   141Ap     2.405467  
     142Ap     2.443934   143Ap     2.527996    66App    2.546502  
      67App    2.601499   144Ap     2.622948    68App    2.688965  
     145Ap     2.739967   146Ap     2.797408   147Ap     2.824056  
     148Ap     2.874957    69App    2.883670   149Ap     2.903909  
     150Ap     2.926399   151Ap     2.972891    70App    2.991849  
      71App    3.001774   152Ap     3.028418   153Ap     3.042421  
     154Ap     3.054363    72App    3.064190    73App    3.137964  
     155Ap     3.156670    74App    3.157894    75App    3.185919  
     156Ap     3.202325   157Ap     3.232923   158Ap     3.269567  
      76App    3.281074   159Ap     3.281831   160Ap     3.283886  
      77App    3.294218    78App    3.299016    79App    3.325434  
     161Ap     3.329865    80App    3.351175   162Ap     3.361354  
     163Ap     3.416217   164Ap     3.426113   165Ap     3.462709  
      81App    3.486644    82App    3.521540   166Ap     3.547007  
     167Ap     3.564865   168Ap     3.586479    83App    3.589611  
      84App    3.628927   169Ap     3.637677    85App    3.657121  
     170Ap     3.662664   171Ap     3.692148    86App    3.735188  
     172Ap     3.743174   173Ap     3.798684    87App    3.822382  
     174Ap     3.875923    88App    3.901465   175Ap     3.929434  
      89App    3.932216   176Ap     3.942342    90App    4.018077  
     177Ap     4.031731    91App    4.042445   178Ap     4.050393  
     179Ap     4.091593   180Ap     4.104779    92App    4.124340  
     181Ap     4.127519    93App    4.179294   182Ap     4.204501  
      94App    4.206248    95App    4.215148   183Ap     4.222359  
     184Ap     4.233965    96App    4.238959   185Ap     4.270701  
      97App    4.287626   186Ap     4.307638    98App    4.344314  
     187Ap     4.355331    99App    4.386774   188Ap     4.427674  
     189Ap     4.430118   100App    4.453889   190Ap     4.464599  
     191Ap     4.504200   192Ap     4.530090   193Ap     4.561157  
     194Ap     4.576704   195Ap     4.603508   196Ap     4.626216  
     101App    4.670791   197Ap     4.711876   198Ap     4.820895  
     199Ap     4.867538   200Ap     4.917105   201Ap     4.939577  
     202Ap     4.943633   102App    4.963485   103App    4.980847  
     203Ap     4.991003   104App    5.014049   204Ap     5.026533  
     105App    5.040069   106App    5.072935   205Ap     5.109085  
     107App    5.141822   108App    5.201890   206Ap     5.242798  
     109App    5.270695   207Ap     5.270874   208Ap     5.333711  
     209Ap     5.384532   110App    5.392947   111App    5.399015  
     210Ap     5.455756   211Ap     5.495622   112App    5.515803  
     212Ap     5.554706   213Ap     5.565715   113App    5.571023  
     114App    5.610164   214Ap     5.632425   215Ap     5.672412  
     115App    5.744083   216Ap     5.772994   116App    5.794980  
     217Ap     5.818245   117App    5.850790   118App    5.866594  
     218Ap     5.884103   219Ap     5.940365   220Ap     5.985619  
     119App    6.012846   221Ap     6.033199   120App    6.085144  
     222Ap     6.105134   223Ap     6.147694   224Ap     6.169376  
     225Ap     6.315444   226Ap     6.441281   227Ap     6.598260  
     228Ap     6.734634   229Ap     6.812720   230Ap     6.968735  
     231Ap     7.046491   232Ap     7.123516   233Ap     7.160668  
     234Ap     7.318408   121App   10.055198   235Ap    10.057375  
     236Ap    10.081470   122App   10.116901   237Ap    10.116943  
     123App   10.117005   238Ap    10.117008   124App   10.117194  
     239Ap    10.117194   240Ap    10.117747   125App   12.593868  
     241Ap    12.594118   126App   12.597122   242Ap    12.603300  
     243Ap    12.617028   244Ap    16.908511   245Ap    24.411445  
     246Ap    24.733850   247Ap    34.011172   248Ap    34.068863  
     249Ap    34.515773   127App   84.046944   250Ap    84.048804  
     251Ap    84.070423   252Ap    88.081405   253Ap   288.896927  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390426871368

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988683656947615
    Two-Electron Energy =                 266.3919322126537281
    Total Energy =                       -243.6639042687136794



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:14:36 2019
Module time:
	user time   =      57.34 seconds =       0.96 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    7503.92 seconds =     125.07 minutes
	system time =     124.73 seconds =       2.08 minutes
	total time  =       2646 seconds =      44.10 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:14:36 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639042687136794 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392664345333009 [Eh]
	 Opposite-Spin Energy      =      -0.8066799542612932 [Eh]
	 Correlation Energy        =      -1.0459463887947043 [Eh]
	 Total Energy              =    -244.7098506575083832 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797554781777670 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680159451135518 [Eh]
	 SCS Correlation Energy    =      -1.0477714232914290 [Eh]
	 SCS Total Energy          =    -244.7116756920051159 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:14:40 2019
Module time:
	user time   =      12.91 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7516.84 seconds =     125.28 minutes
	system time =     125.18 seconds =       2.09 minutes
	total time  =       2650 seconds =      44.17 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70985065750838)

   ==> 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 g5
*** at Tue Mar 12 16:14:40 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.929668320106     2.072773930379     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13698  B =      0.00252  C =      0.00247 [cm^-1]
  Rotational constants: A =   4106.40768  B =     75.45355  C =     74.12806 [MHz]
  Nuclear repulsion =  267.359782334053079

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798441015E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41561114132656   -2.88416e+02   2.44219e-01 
   @DF-RHF iter   1:  -417.86927281442485   -1.29454e+02   2.44012e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -409.94937619436917    7.91990e+00   2.06974e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.24985203828697   -9.43005e+01   1.15511e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -431.14586674188467    7.31040e+01   8.93513e-02 DIIS
   @DF-RHF iter   5:  -390.70336281391491    4.04425e+01   1.49816e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -391.24378548187968   -5.40423e-01   1.48615e-01 DIIS
   @DF-RHF iter   7:  -497.75739898368033   -1.06514e+02   9.54203e-02 DIIS
   @DF-RHF iter   8:  -499.43433068933359   -1.67693e+00   9.36807e-02 DIIS
   @DF-RHF iter   9:  -499.78147443817971   -3.47144e-01   9.31403e-02 DIIS
   @DF-RHF iter  10:  -516.94536005263592   -1.71639e+01   7.79479e-02 DIIS
   @DF-RHF iter  11:  -518.61996415703027   -1.67460e+00   7.08317e-02 DIIS
   @DF-RHF iter  12:  -519.40371274955692   -7.83749e-01   6.90598e-02 DIIS
   @DF-RHF iter  13:  -521.51388011597930   -2.11017e+00   5.72064e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter  14:  -540.02290034462669   -1.85090e+01   9.59617e-03 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter  15:  -539.16403477520112    8.58866e-01   1.18803e-02 DIIS
   @DF-RHF iter  16:  -540.16903904016021   -1.00500e+00   3.05490e-03 DIIS
   @DF-RHF iter  17:  -540.18715028002316   -1.81112e-02   1.01440e-03 DIIS
   @DF-RHF iter  18:  -540.18935963036529   -2.20935e-03   3.37343e-04 DIIS
   @DF-RHF iter  19:  -540.18961106519691   -2.51435e-04   1.57576e-04 DIIS
   @DF-RHF iter  20:  -540.18965047132053   -3.94061e-05   8.22465e-05 DIIS
   @DF-RHF iter  21:  -540.18966169624628   -1.12249e-05   4.08088e-05 DIIS
   @DF-RHF iter  22:  -540.18966470792191   -3.01168e-06   1.86690e-05 DIIS
   @DF-RHF iter  23:  -540.18966556034877   -8.52427e-07   3.79794e-06 DIIS
   @DF-RHF iter  24:  -540.18966560939123   -4.90425e-08   6.33793e-07 DIIS
   @DF-RHF iter  25:  -540.18966561138063   -1.98941e-09   2.20839e-07 DIIS
   @DF-RHF iter  26:  -540.18966561151603   -1.35401e-10   6.64290e-08 DIIS
   @DF-RHF iter  27:  -540.18966561152683   -1.08002e-11   1.82078e-08 DIIS
   @DF-RHF iter  28:  -540.18966561152831   -1.47793e-12   6.77734e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.724637     2Ap   -15.715918     3Ap   -15.711863  
       4Ap   -11.526113     5Ap   -11.379210     6Ap    -7.510742  
       7Ap    -5.359318     8Ap    -5.359026     1App   -5.359006  
       9Ap    -2.052836    10Ap    -2.052740     2App   -2.052720  
       3App   -2.052422    11Ap    -2.052422    12Ap    -1.450712  
      13Ap    -1.315097    14Ap    -1.300750    15Ap    -1.064372  
      16Ap    -0.964512    17Ap    -0.904833    18Ap    -0.865284  
      19Ap    -0.792711    20Ap    -0.784605     4App   -0.755014  
      21Ap    -0.728250     5App   -0.676245    22Ap    -0.658559  
      23Ap    -0.658275     6App   -0.550822     7App   -0.518864  
      24Ap    -0.181224    25Ap    -0.179254     8App   -0.179099  

    Virtual:                                                              

      26Ap     0.060154     9App    0.080726    27Ap     0.093971  
      28Ap     0.110140    29Ap     0.133270    30Ap     0.150492  
      10App    0.180143    31Ap     0.183669    32Ap     0.197867  
      33Ap     0.257018    34Ap     0.295566    35Ap     0.389871  
      36Ap     0.398093    37Ap     0.441717    11App    0.540159  
      38Ap     0.568965    39Ap     0.589855    40Ap     0.592395  
      12App    0.606988    41Ap     0.619036    42Ap     0.636711  
      43Ap     0.657825    44Ap     0.744814    45Ap     0.748285  
      13App    0.748642    46Ap     0.763712    47Ap     0.772822  
      14App    0.789927    48Ap     0.798890    49Ap     0.812060  
      50Ap     0.814643    51Ap     0.815071    15App    0.815174  
      16App    0.816278    52Ap     0.816279    53Ap     0.844851  
      54Ap     0.872400    17App    0.889959    18App    0.915905  
      55Ap     0.937059    56Ap     0.959599    19App    1.001996  
      57Ap     1.012601    58Ap     1.014999    59Ap     1.174546  
      60Ap     1.191453    61Ap     1.270134    20App    1.290917  
      21App    1.360964    62Ap     1.371712    22App    1.377418  
      23App    1.453209    24App    1.473334    63Ap     1.480510  
      64Ap     1.506649    65Ap     1.586110    25App    1.685122  
      26App    1.739620    66Ap     1.816562    67Ap     1.862244  
      27App    1.920488    68Ap     1.952812    28App    1.962859  
      69Ap     1.999117    29App    2.015706    70Ap     2.025002  
      71Ap     2.048741    72Ap     2.078532    73Ap     2.083762  
      30App    2.137089    74Ap     2.168871    75Ap     2.180741  
      76Ap     2.237400    77Ap     2.344075    78Ap     2.403475  
      31App    2.494243    79Ap     2.495911    80Ap     2.498996  
      81Ap     2.572275    82Ap     2.635285    32App    2.671090  
      83Ap     2.703124    33App    2.727692    34App    2.759436  
      35App    2.851631    84Ap     2.870908    36App    3.000454  
      37App    3.048154    85Ap     3.138505    38App    3.185166  
      86Ap     3.209466    87Ap     3.238674    88Ap     3.259867  
      89Ap     3.331298    90Ap     3.415348    91Ap     3.460405  
      92Ap     3.493091    93Ap     3.885319    94Ap     3.946528  
      95Ap    19.352251    39App   19.352269    96Ap    19.353099  
      97Ap    56.563055  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.18966561152831

   => Energetics <=

    Nuclear Repulsion Energy =            267.3597823340530795
    One-Electron Energy =               -1378.2239842475230489
    Two-Electron Energy =                 570.6745363019416573
    Total Energy =                       -540.1896656115283122


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            6.929668320106     2.072773930379     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13698  B =      0.00252  C =      0.00247 [cm^-1]
  Rotational constants: A =   4106.40768  B =     75.45355  C =     74.12806 [MHz]
  Nuclear repulsion =  267.359782334053023

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5423755381E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.32894524725270   -5.40329e+02   1.34142e-02 
   @DF-RHF iter   1:  -540.48373930411822   -1.54794e-01   4.59653e-04 
   @DF-RHF iter   2:  -540.48592376254908   -2.18446e-03   9.46670e-05 DIIS
   @DF-RHF iter   3:  -540.48613921451818   -2.15452e-04   3.61789e-05 DIIS
   @DF-RHF iter   4:  -540.48616611636555   -2.69018e-05   1.10513e-05 DIIS
   @DF-RHF iter   5:  -540.48617051091162   -4.39455e-06   2.58575e-06 DIIS
   @DF-RHF iter   6:  -540.48617073679168   -2.25880e-07   1.08484e-06 DIIS
   @DF-RHF iter   7:  -540.48617079035557   -5.35639e-08   2.47499e-07 DIIS
   @DF-RHF iter   8:  -540.48617079465839   -4.30282e-09   1.07526e-07 DIIS
   @DF-RHF iter   9:  -540.48617079514770   -4.89308e-10   2.25536e-08 DIIS
   @DF-RHF iter  10:  -540.48617079516998   -2.22826e-11   8.60900e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.718413     2Ap   -15.711695     3Ap   -15.705401  
       4Ap   -11.519053     5Ap   -11.370201     6Ap    -7.545049  
       7Ap    -5.393491     8Ap    -5.393102     1App   -5.393077  
       9Ap    -2.087419    10Ap    -2.087283     2App   -2.087254  
       3App   -2.086824    11Ap    -2.086823    12Ap    -1.458770  
      13Ap    -1.324152    14Ap    -1.310341    15Ap    -1.069698  
      16Ap    -0.966875    17Ap    -0.900371    18Ap    -0.861104  
      19Ap    -0.787903    20Ap    -0.779978     4App   -0.751726  
      21Ap    -0.722781    22Ap    -0.687483     5App   -0.673163  
      23Ap    -0.656160     6App   -0.547483     7App   -0.515639  
      24Ap    -0.206505    25Ap    -0.205282     8App   -0.205169  

    Virtual:                                                              

      26Ap    -0.010723    27Ap     0.017592    28Ap     0.031192  
      29Ap     0.059162     9App    0.059264    30Ap     0.059952  
      31Ap     0.071164    10App    0.078652    32Ap     0.107958  
      11App    0.108656    33Ap     0.117173    34Ap     0.123581  
      12App    0.125946    35Ap     0.128035    13App    0.134278  
      36Ap     0.136824    37Ap     0.159016    14App    0.164787  
      38Ap     0.173841    39Ap     0.178057    15App    0.182238  
      40Ap     0.188222    41Ap     0.205565    16App    0.213817  
      42Ap     0.225813    43Ap     0.232420    44Ap     0.237348  
      45Ap     0.244093    17App    0.253023    46Ap     0.253293  
      18App    0.256401    19App    0.267363    47Ap     0.269488  
      20App    0.274015    48Ap     0.274546    49Ap     0.277395  
      50Ap     0.288029    51Ap     0.293955    21App    0.296901  
      52Ap     0.304453    53Ap     0.314889    54Ap     0.320563  
      22App    0.322422    55Ap     0.342810    56Ap     0.345093  
      23App    0.352161    57Ap     0.368778    24App    0.379417  
      58Ap     0.387085    59Ap     0.387411    25App    0.396590  
      60Ap     0.399219    26App    0.406875    61Ap     0.408479  
      62Ap     0.421447    63Ap     0.430943    64Ap     0.444786  
      65Ap     0.448303    27App    0.450841    66Ap     0.461934  
      28App    0.468384    67Ap     0.473117    29App    0.482355  
      68Ap     0.487693    69Ap     0.494294    70Ap     0.498325  
      71Ap     0.500781    30App    0.510312    72Ap     0.518867  
      73Ap     0.521054    74Ap     0.532774    31App    0.550146  
      75Ap     0.574527    32App    0.586082    76Ap     0.593270  
      77Ap     0.601588    33App    0.609326    34App    0.629689  
      78Ap     0.636433    79Ap     0.639682    35App    0.642042  
      80Ap     0.643439    36App    0.649398    81Ap     0.654331  
      82Ap     0.667017    37App    0.684385    83Ap     0.693997  
      84Ap     0.714201    38App    0.721506    85Ap     0.759243  
      86Ap     0.778747    87Ap     0.784900    39App    0.806658  
      88Ap     0.817803    89Ap     0.826121    40App    0.835053  
      90Ap     0.837540    91Ap     0.853161    41App    0.860134  
      92Ap     0.872837    93Ap     0.880619    94Ap     0.909312  
      95Ap     0.933647    96Ap     0.940592    97Ap     0.964169  
      98Ap     0.995775    42App    0.999350    99Ap     1.018499  
     100Ap     1.027219    43App    1.033466   101Ap     1.050498  
      44App    1.058316   102Ap     1.076215   103Ap     1.092316  
     104Ap     1.106423    45App    1.128303    46App    1.138488  
     105Ap     1.143184    47App    1.162758    48App    1.187274  
     106Ap     1.197598   107Ap     1.212835    49App    1.243523  
     108Ap     1.243560   109Ap     1.271636    50App    1.277265  
     110Ap     1.300416    51App    1.306782   111Ap     1.307075  
      52App    1.307221   112Ap     1.307263    53App    1.308038  
     113Ap     1.308039   114Ap     1.311017    54App    1.312185  
      55App    1.357770   115Ap     1.358967   116Ap     1.371351  
     117Ap     1.412059    56App    1.440861   118Ap     1.442100  
     119Ap     1.448904   120Ap     1.482081   121Ap     1.507981  
     122Ap     1.538961   123Ap     1.572138    57App    1.579367  
     124Ap     1.589115    58App    1.616008   125Ap     1.619378  
      59App    1.624024   126Ap     1.643675   127Ap     1.652588  
     128Ap     1.680269   129Ap     1.691833   130Ap     1.703669  
      60App    1.710002   131Ap     1.742854    61App    1.753470  
      62App    1.785697   132Ap     1.801220   133Ap     1.922584  
      63App    1.925633    64App    1.948901   134Ap     1.949730  
      65App    1.953137   135Ap     1.959385    66App    1.965511  
     136Ap     1.973976   137Ap     2.003090   138Ap     2.016722  
      67App    2.055279   139Ap     2.057432   140Ap     2.066771  
     141Ap     2.078897   142Ap     2.113905   143Ap     2.178733  
      68App    2.247623   144Ap     2.318657   145Ap     2.371604  
     146Ap     2.459331   147Ap     2.481306   148Ap     2.520202  
     149Ap     2.604985    69App    2.623085    70App    2.677114  
     150Ap     2.698651    71App    2.764300   151Ap     2.817231  
     152Ap     2.871396   153Ap     2.896766   154Ap     2.953596  
      72App    2.953768   155Ap     2.982413   156Ap     2.998235  
     157Ap     3.049682    73App    3.061641    74App    3.076021  
     158Ap     3.102364   159Ap     3.117135   160Ap     3.130995  
      75App    3.140706    76App    3.208588    77App    3.228764  
     161Ap     3.231759    78App    3.262559   162Ap     3.276356  
     163Ap     3.309342   164Ap     3.344526    79App    3.357867  
     165Ap     3.358937   166Ap     3.363654    80App    3.369203  
      81App    3.374056    82App    3.400161   167Ap     3.402068  
      83App    3.428118   168Ap     3.433789   169Ap     3.490551  
     170Ap     3.501541   171Ap     3.539515    84App    3.555681  
      85App    3.595840   172Ap     3.623892   173Ap     3.640734  
     174Ap     3.660941    86App    3.667285    87App    3.668696  
     175Ap     3.668782    88App    3.668967   176Ap     3.668976  
      89App    3.669476   177Ap     3.669476   178Ap     3.670725  
      90App    3.700888   179Ap     3.715277    91App    3.728917  
     180Ap     3.737598   181Ap     3.766874    92App    3.812792  
     182Ap     3.820517   183Ap     3.870665    93App    3.897235  
     184Ap     3.947608    94App    3.974926   185Ap     4.001830  
      95App    4.014804   186Ap     4.016589    96App    4.091373  
     187Ap     4.108060    97App    4.118647   188Ap     4.124988  
     189Ap     4.170264   190Ap     4.201975    98App    4.202139  
      99App    4.251672   100App    4.279298   191Ap     4.279750  
     101App    4.295924   192Ap     4.296854   193Ap     4.306630  
     102App    4.314152   194Ap     4.347491   103App    4.363610  
     195Ap     4.387937   104App    4.418786   196Ap     4.428742  
     105App    4.460024   197Ap     4.502825   198Ap     4.503526  
     106App    4.524628   199Ap     4.540610   200Ap     4.577308  
     201Ap     4.606649   202Ap     4.636397   203Ap     4.653378  
     204Ap     4.678397   205Ap     4.700586   107App    4.741764  
     206Ap     4.789988   207Ap     4.843991   208Ap     4.893383  
     209Ap     4.945842   210Ap     4.988613   211Ap     5.012553  
     212Ap     5.024534   108App    5.043818   109App    5.052662  
     213Ap     5.068377   110App    5.087735   214Ap     5.101412  
     111App    5.115606   112App    5.153283   215Ap     5.187398  
     113App    5.216002   114App    5.274875   216Ap     5.318010  
     217Ap     5.341987   115App    5.343381   218Ap     5.411261  
     219Ap     5.456744   116App    5.469912   117App    5.472433  
     220Ap     5.530508   221Ap     5.570168   118App    5.591996  
     222Ap     5.629675   223Ap     5.639975   119App    5.640717  
     120App    5.684755   224Ap     5.704374   225Ap     5.748047  
     121App    5.820416   226Ap     5.846686   122App    5.870878  
     227Ap     5.894410   123App    5.921519   124App    5.941906  
     228Ap     5.955648   229Ap     6.019817   230Ap     6.063807  
     125App    6.092276   231Ap     6.109974   126App    6.160986  
     232Ap     6.179227   233Ap     6.223536   234Ap     6.245204  
     235Ap     6.392763   236Ap     6.519026   237Ap     6.675877  
     238Ap     6.809487   239Ap     6.891352   240Ap     7.048355  
     241Ap     7.124075   242Ap     7.200115   243Ap     7.236389  
     244Ap     7.395508   245Ap    24.487896   246Ap    24.804009  
     247Ap    34.085771   248Ap    34.148097   249Ap    34.592550  
     127App   35.414969   250Ap    35.416553   251Ap    35.434898  
     252Ap    43.630005   253Ap   118.861926  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.48617079516998

   => Energetics <=

    Nuclear Repulsion Energy =            267.3597823340530226
    One-Electron Energy =               -1378.0605694831360779
    Two-Electron Energy =                 570.2146163539130157
    Total Energy =                       -540.4861707951699827



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:   327.3794      Y:    97.9244      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -339.8096      Y:  -101.0930      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.4303      Y:    -3.1686      Z:     0.0000     Total:    12.8278

  Dipole Moment: [D]
     X:   -31.5946      Y:    -8.0538      Z:     0.0000     Total:    32.6049


*** tstop() called on g5 at Tue Mar 12 16:15:00 2019
Module time:
	user time   =      61.98 seconds =       1.03 minutes
	system time =       0.82 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    7578.85 seconds =     126.31 minutes
	system time =     126.01 seconds =       2.10 minutes
	total time  =       2670 seconds =      44.50 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:15:00 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4861707951699827 [Eh]
	 Singles Energy            =      -0.0000000000001499 [Eh]
	 Same-Spin Energy          =      -0.4510030158213817 [Eh]
	 Opposite-Spin Energy      =      -1.1868297212513605 [Eh]
	 Correlation Energy        =      -1.6378327370728922 [Eh]
	 Total Energy              =    -542.1240035322429094 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503343386071272 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4241956655016326 [Eh]
	 SCS Correlation Energy    =      -1.5745300041089096 [Eh]
	 SCS Total Energy          =    -542.0607007992789477 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:15:04 2019
Module time:
	user time   =      16.04 seconds =       0.27 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7594.89 seconds =     126.58 minutes
	system time =     126.57 seconds =       2.11 minutes
	total time  =       2674 seconds =      44.57 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.12400353224291)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045178289558        0.000000000000        0.000000000000
        2     -542.124003532243      -49.463588624759      -49.463588624759

   => 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]: 5.3   -49.463589
Molecule: Setting geometry variable R to 5.400000


   ===> 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 g5
*** at Tue Mar 12 16:15:05 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            7.029497099731     2.078623268688     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13684  B =      0.00245  C =      0.00241 [cm^-1]
  Rotational constants: A =   4102.34664  B =     73.48096  C =     72.22203 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798480145E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97058125953262   -3.09706e+01   2.35606e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -154.37707647288505   -1.23406e+02   2.69131e-01 
   @DF-RHF iter   2:  -290.16821367396341   -1.35791e+02   1.59526e-01 DIIS
   @DF-RHF iter   3:  -295.11969162498536   -4.95148e+00   3.34743e-02 DIIS
   @DF-RHF iter   4:  -296.67798798043481   -1.55830e+00   8.12640e-03 DIIS
   @DF-RHF iter   5:  -296.72214711394730   -4.41591e-02   1.64043e-03 DIIS
   @DF-RHF iter   6:  -296.72481692782770   -2.66981e-03   1.08287e-04 DIIS
   @DF-RHF iter   7:  -296.72483474032111   -1.78125e-05   1.88447e-05 DIIS
   @DF-RHF iter   8:  -296.72483514199820   -4.01677e-07   1.84971e-06 DIIS
   @DF-RHF iter   9:  -296.72483514838353   -6.38533e-09   1.70922e-07 DIIS
   @DF-RHF iter  10:  -296.72483514849978   -1.16245e-10   4.15543e-08 DIIS
   @DF-RHF iter  11:  -296.72483514850501   -5.22959e-12   2.09143e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432773     2Ap    -5.281162     3Ap    -5.281147  
       1App   -5.281147     4Ap    -1.974673     5Ap    -1.974668  
       2App   -1.974668     3App   -1.974652     6Ap    -1.974652  
       7Ap    -0.580369     4App   -0.102014     8Ap    -0.102014  
       9Ap    -0.101994  

    Virtual:                                                              

      10Ap     0.149426    11Ap     0.199172    12Ap     0.228742  
      13Ap     0.283259     5App    0.296892    14Ap     0.298073  
      15Ap     0.352056    16Ap     0.388829    17Ap     0.400261  
       6App    0.455268    18Ap     0.458365    19Ap     0.539413  
      20Ap     0.558029     7App    0.583438    21Ap     0.598543  
      22Ap     0.655525    23Ap     0.669922     8App    0.676016  
      24Ap     0.706610     9App    0.757261    25Ap     0.761145  
      26Ap     0.825120    10App    0.825286    27Ap     0.826355  
      28Ap     0.827684    29Ap     0.840465    30Ap     0.893322  
      11App    0.893323    31Ap     0.893323    12App    0.893323  
      32Ap     0.893324    13App    0.915952    33Ap     0.960492  
      34Ap     0.983131    35Ap     1.046936    36Ap     1.140683  
      37Ap     1.165412    38Ap     1.291071    39Ap     1.340511  
      14App    1.585060    40Ap     1.646511    41Ap     1.719846  
      42Ap     1.745409    43Ap     1.797414    44Ap     1.808746  
      45Ap     1.835016    46Ap     1.917758    47Ap     2.003696  
      15App    2.004980    16App    2.095941    48Ap     2.118974  
      17App    2.118985    49Ap     2.152106    18App    2.211094  
      50Ap     2.236340    19App    2.245748    51Ap     2.269491  
      20App    2.280901    52Ap     2.328271    21App    2.338924  
      53Ap     2.387305    54Ap     2.411422    55Ap     2.416531  
      22App    2.451688    56Ap     2.490138    23App    2.513746  
      57Ap     2.640217    58Ap     2.690854    59Ap     2.711696  
      24App    2.744893    60Ap     2.767413    61Ap     2.897004  
      25App    2.903099    26App    2.913325    62Ap     2.987633  
      63Ap     3.017131    64Ap     3.099944    27App    3.179124  
      65Ap     3.183305    66Ap     3.211969    67Ap     3.273438  
      68Ap     3.306822    69Ap     3.410936    70Ap     3.488501  
      28App    3.509418    71Ap     3.558104    72Ap     3.638513  
      73Ap     3.940312    29App    3.970854    30App    3.992941  
      31App    4.053776    32App    4.098678    33App    4.129590  
      34App    4.163401    35App    4.276299    74Ap     4.302709  
      75Ap     4.328530    36App    4.403168    76Ap     4.412314  
      37App    4.430923    77Ap     4.489813    78Ap     4.656597  
      79Ap     4.810866    80Ap     4.920958    81Ap     5.038945  
      82Ap     5.083136    38App    5.232497    83Ap     5.262430  
      84Ap     5.459075    85Ap     5.880104    86Ap     6.231399  
      87Ap     6.254643    88Ap     6.350497    89Ap     6.385791  
      39App   19.430069    90Ap    19.430086    91Ap    19.430925  
      92Ap    19.490501    93Ap    19.728519    94Ap    26.725938  
      95Ap    26.866337    96Ap    26.963355    97Ap    56.640964  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72483514850501

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3778025756112129
    Two-Electron Energy =                 228.6529674271061765
    Total Energy =                       -296.7248351485050080


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.029497099731     2.078623268688     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13684  B =      0.00245  C =      0.00241 [cm^-1]
  Rotational constants: A =   4102.34664  B =     73.48096  C =     72.22203 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5432046373E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72931255514129   -2.96729e+02   1.28079e-03 
   @DF-RHF iter   1:  -296.74257628884351   -1.32637e-02   1.74580e-04 
   @DF-RHF iter   2:  -296.74376602975747   -1.18974e-03   5.31313e-05 DIIS
   @DF-RHF iter   3:  -296.74392242162799   -1.56392e-04   9.15833e-06 DIIS
   @DF-RHF iter   4:  -296.74392496805257   -2.54642e-06   2.81409e-06 DIIS
   @DF-RHF iter   5:  -296.74392513282544   -1.64773e-07   2.04688e-07 DIIS
   @DF-RHF iter   6:  -296.74392513594654   -3.12110e-09   3.97457e-08 DIIS
   @DF-RHF iter   7:  -296.74392513600918   -6.26414e-11   1.89443e-08 DIIS
   @DF-RHF iter   8:  -296.74392513601765   -8.46967e-12   5.77287e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465663     2Ap    -5.313845     3Ap    -5.313844  
       1App   -5.313844     4Ap    -2.007744     5Ap    -2.007743  
       2App   -2.007742     6Ap    -2.007740     3App   -2.007740  
       7Ap    -0.608470     4App   -0.126784     8Ap    -0.126784  
       9Ap    -0.126779  

    Virtual:                                                              

      10Ap     0.101007    11Ap     0.131680    12Ap     0.154112  
      13Ap     0.180029     5App    0.181256    14Ap     0.187918  
       6App    0.189284    15Ap     0.192202    16Ap     0.203279  
      17Ap     0.211583    18Ap     0.233391     7App    0.242603  
      19Ap     0.257230     8App    0.264081    20Ap     0.264986  
      21Ap     0.279558    22Ap     0.292757    23Ap     0.293937  
       9App    0.310616    10App    0.314546    24Ap     0.320504  
      25Ap     0.336398    11App    0.339744    26Ap     0.341521  
      27Ap     0.344225    12App    0.344664    28Ap     0.353392  
      29Ap     0.358234    30Ap     0.366631    13App    0.375541  
      31Ap     0.391316    32Ap     0.394192    14App    0.398124  
      15App    0.407997    33Ap     0.411684    34Ap     0.428025  
      16App    0.430821    35Ap     0.437361    36Ap     0.453824  
      17App    0.467228    37Ap     0.467653    38Ap     0.469729  
      39Ap     0.477113    18App    0.497135    40Ap     0.505198  
      19App    0.519533    41Ap     0.520200    42Ap     0.531188  
      43Ap     0.539081    20App    0.540679    21App    0.542920  
      44Ap     0.543934    22App    0.556848    45Ap     0.559409  
      46Ap     0.570318    47Ap     0.582419    48Ap     0.596206  
      49Ap     0.618339    50Ap     0.625367    23App    0.631797  
      51Ap     0.637664    24App    0.649929    52Ap     0.650733  
      53Ap     0.668103    54Ap     0.672374    25App    0.697824  
      55Ap     0.699307    26App    0.701477    56Ap     0.714102  
      27App    0.715572    57Ap     0.720442    28App    0.722474  
      29App    0.726016    58Ap     0.729171    59Ap     0.743399  
      30App    0.746963    60Ap     0.756395    31App    0.771760  
      61Ap     0.772221    62Ap     0.778630    63Ap     0.797910  
      64Ap     0.806179    65Ap     0.824941    66Ap     0.842833  
      32App    0.847685    67Ap     0.859524    68Ap     0.861436  
      33App    0.884735    69Ap     0.892417    34App    0.901682  
      70Ap     0.944577    71Ap     0.947266    72Ap     0.963684  
      35App    0.973033    73Ap     0.989105    74Ap     1.013660  
      75Ap     1.028130    76Ap     1.070288    77Ap     1.081284  
      78Ap     1.101249    36App    1.113291    79Ap     1.172159  
      80Ap     1.218056    81Ap     1.287495    37App    1.305117  
      82Ap     1.331234    38App    1.365146    83Ap     1.368949  
      84Ap     1.386250    39App    1.386354    85Ap     1.386355  
      40App    1.386356    41App    1.386375    86Ap     1.386483  
      87Ap     1.387419    88Ap     1.392921    42App    1.396359  
      89Ap     1.412090    43App    1.441194    90Ap     1.442189  
      91Ap     1.445903    44App    1.468164    92Ap     1.469716  
      45App    1.477338    93Ap     1.492988    94Ap     1.503542  
      46App    1.508215    95Ap     1.553892    96Ap     1.555941  
      47App    1.566084    97Ap     1.575724    48App    1.595572  
      98Ap     1.605692    99Ap     1.619376   100Ap     1.631118  
      49App    1.633423    50App    1.656366   101Ap     1.666610  
     102Ap     1.670472   103Ap     1.681700    51App    1.687860  
     104Ap     1.691884    52App    1.694943   105Ap     1.698993  
     106Ap     1.719833    53App    1.732376   107Ap     1.737845  
     108Ap     1.761101    54App    1.778076   109Ap     1.791970  
     110Ap     1.807796   111Ap     1.831274   112Ap     1.860043  
      55App    1.869558   113Ap     1.870586   114Ap     1.886586  
      56App    1.914260   115Ap     1.920903    57App    2.003917  
     116Ap     2.007218    58App    2.027194   117Ap     2.027440  
      59App    2.031209   118Ap     2.038703   119Ap     2.053628  
     120Ap     2.058374   121Ap     2.122256    60App    2.137864  
     122Ap     2.140126   123Ap     2.199525    61App    2.203239  
     124Ap     2.231895    62App    2.238513   125Ap     2.350501  
     126Ap     2.377190    63App    2.439988   127Ap     2.443073  
      64App    2.453471   128Ap     2.477210   129Ap     2.532516  
     130Ap     2.562598   131Ap     2.576866    65App    2.660372  
     132Ap     2.671393    66App    2.742190   133Ap     2.767434  
     134Ap     2.846941   135Ap     2.925633   136Ap     2.951327  
     137Ap     3.111350   138Ap     3.159297   139Ap     3.170979  
     140Ap     3.287948   141Ap     3.313481   142Ap     3.520506  
     143Ap     3.569817    67App    3.696926   144Ap     3.717694  
      68App    3.748294   145Ap     3.748294    69App    3.748294  
     146Ap     3.748298    70App    3.748303   147Ap     3.748370  
     148Ap     3.749101    71App    3.772703    72App    3.816267  
      73App    3.887632   149Ap     3.904288    74App    3.909918  
      75App    3.926695    76App    3.946051   150Ap     3.968767  
      77App    3.991055   151Ap     4.004728   152Ap     4.085643  
      78App    4.086035    79App    4.095049   153Ap     4.112777  
     154Ap     4.125830   155Ap     4.187657   156Ap     4.209961  
      80App    4.244000   157Ap     4.261064   158Ap     4.290468  
      81App    4.304370   159Ap     4.310205   160Ap     4.376533  
      82App    4.385128    83App    4.426506   161Ap     4.432893  
      84App    4.454226   162Ap     4.471068   163Ap     4.509750  
      85App    4.543158   164Ap     4.547921   165Ap     4.607460  
     166Ap     4.638536    86App    4.650732    87App    4.657434  
     167Ap     4.659880    88App    4.683205   168Ap     4.703385  
      89App    4.715678   169Ap     4.728388    90App    4.748818  
      91App    4.759216   170Ap     4.768499   171Ap     4.786437  
     172Ap     4.805479   173Ap     4.842562    92App    4.847225  
     174Ap     4.853425    93App    4.855938    94App    4.888197  
      95App    4.897513   175Ap     4.902432    96App    4.915853  
     176Ap     4.916043   177Ap     4.921750    97App    4.937068  
     178Ap     4.938239    98App    4.939270   179Ap     4.951317  
      99App    4.977168   180Ap     4.990198   181Ap     5.023952  
     182Ap     5.037874   183Ap     5.070380   100App    5.080505  
     184Ap     5.088665   101App    5.106641   185Ap     5.149635  
     186Ap     5.174560   102App    5.182711   187Ap     5.241963  
     188Ap     5.245883   103App    5.292269   189Ap     5.296778  
     190Ap     5.332809   191Ap     5.373536   192Ap     5.445304  
     193Ap     5.468941   194Ap     5.500634   104App    5.503156  
     195Ap     5.548009   196Ap     5.567559   197Ap     5.617237  
     198Ap     5.688533   199Ap     5.793996   200Ap     5.844487  
     201Ap     5.868898   202Ap     5.923686   203Ap     5.941214  
     105App    5.989345   204Ap     6.074126   106App    6.102632  
     205Ap     6.214089   206Ap     6.223351   107App    6.244868  
     108App    6.328230   207Ap     6.364222   109App    6.384164  
     110App    6.463049   208Ap     6.484391   111App    6.489200  
     112App    6.526768   209Ap     6.564398   113App    6.611495  
     210Ap     6.633956   114App    6.768310   211Ap     6.773482  
     115App    6.806263   212Ap     6.807601   213Ap     6.946666  
     214Ap     6.987294   116App    7.074965   215Ap     7.130245  
     216Ap     7.148591   117App    7.215509   118App    7.309015  
     217Ap     7.317467   119App    7.352417   120App    7.395661  
     121App    7.428605   122App    7.433926   218Ap     7.471300  
     123App    7.530523   124App    7.578136   219Ap     7.607236  
     220Ap     7.684777   125App    7.762732   221Ap     7.849146  
     126App    7.913203   222Ap     7.936315   223Ap     7.971300  
     224Ap     8.066418   225Ap     8.112673   226Ap     8.183718  
     227Ap     8.345949   228Ap     8.386169   229Ap     8.694732  
     230Ap     8.734986   231Ap     8.839309   232Ap     8.866319  
     233Ap     8.943879   234Ap     9.446112   235Ap     9.476559  
     236Ap     9.523805   237Ap     9.597594   238Ap     9.818696  
     239Ap     9.847229   240Ap    11.496973   241Ap    11.682362  
     242Ap    14.953551   243Ap    14.998916   244Ap    15.357277  
     127App   35.494230   245Ap    35.495563   246Ap    35.511864  
     247Ap    43.707851   248Ap    67.382238   249Ap    67.574902  
     250Ap    94.700362   251Ap    94.774935   252Ap    95.236403  
     253Ap   118.940917  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74392513601765

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6184043377772923
    Two-Electron Energy =                 227.8744792017596410
    Total Energy =                       -296.7439251360176513



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:   332.0956      Y:    98.2007      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -345.3821      Y:  -102.1294      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.2865      Y:    -3.9287      Z:     0.0000     Total:    13.8552

  Dipole Moment: [D]
     X:   -33.7709      Y:    -9.9858      Z:     0.0000     Total:    35.2163


*** tstop() called on g5 at Tue Mar 12 16:15:40 2019
Module time:
	user time   =      55.02 seconds =       0.92 minutes
	system time =       0.63 seconds =       0.01 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    7650.66 seconds =     127.51 minutes
	system time =     127.21 seconds =       2.12 minutes
	total time  =       2710 seconds =      45.17 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:15:40 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7439251360176513 [Eh]
	 Singles Energy            =      -0.0000000000000912 [Eh]
	 Same-Spin Energy          =      -0.2115212888396391 [Eh]
	 Opposite-Spin Energy      =      -0.3798735265026910 [Eh]
	 Correlation Energy        =      -0.5913948153424213 [Eh]
	 Total Energy              =    -297.3353199513600771 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705070962798797 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4558482318032291 [Eh]
	 SCS Correlation Energy    =      -0.5263553280832001 [Eh]
	 SCS Total Energy          =    -297.2702804641008356 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:15:46 2019
Module time:
	user time   =      12.81 seconds =       0.21 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    7663.47 seconds =     127.72 minutes
	system time =     127.66 seconds =       2.13 minutes
	total time  =       2716 seconds =      45.27 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33531995136008)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:15:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.029497099731     2.078623268688     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13684  B =      0.00245  C =      0.00241 [cm^-1]
  Rotational constants: A =   4102.34664  B =     73.48096  C =     72.22203 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798480145E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127079939643   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959487335316   -2.13832e+00   1.02770e-02 
   @DF-RHF iter   2:  -243.36106723132116   -1.31472e-01   4.27377e-03 DIIS
   @DF-RHF iter   3:  -243.38496527772861   -2.38980e-02   1.01176e-03 DIIS
   @DF-RHF iter   4:  -243.38723335446497   -2.26808e-03   2.52246e-04 DIIS
   @DF-RHF iter   5:  -243.38738351581679   -1.50161e-04   9.21914e-05 DIIS
   @DF-RHF iter   6:  -243.38740848640600   -2.49706e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38740973669417   -1.25029e-06   5.88153e-06 DIIS
   @DF-RHF iter   8:  -243.38740982535916   -8.86650e-08   1.58545e-06 DIIS
   @DF-RHF iter   9:  -243.38740983200660   -6.64744e-09   4.42878e-07 DIIS
   @DF-RHF iter  10:  -243.38740983258930   -5.82702e-10   1.55621e-07 DIIS
   @DF-RHF iter  11:  -243.38740983265490   -6.55973e-11   4.43410e-08 DIIS
   @DF-RHF iter  12:  -243.38740983266163   -6.73595e-12   1.74340e-08 DIIS
   @DF-RHF iter  13:  -243.38740983266260   -9.66338e-13   5.94657e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.013899     5App    0.006777    18Ap     0.022818  
      19Ap     0.028705    20Ap     0.054105    21Ap     0.079012  
      22Ap     0.090129    23Ap     0.115172     6App    0.116607  
      24Ap     0.120951    25Ap     0.181062    26Ap     0.182153  
       7App    0.183600    27Ap     0.184110    28Ap     0.222602  
      29Ap     0.313934    30Ap     0.324567    31Ap     0.368679  
       8App    0.470427    32Ap     0.496678    33Ap     0.519153  
       9App    0.533818    34Ap     0.545032    35Ap     0.564730  
      36Ap     0.574498    37Ap     0.696919    38Ap     0.701327  
      10App    0.723508    39Ap     0.724389    40Ap     0.742660  
      41Ap     0.775860    42Ap     0.787569    11App    0.817742  
      12App    0.839295    43Ap     0.860502    44Ap     0.884321  
      45Ap     0.907352    13App    0.927060    46Ap     0.934897  
      47Ap     0.945468    48Ap     1.000570    49Ap     1.000966  
      14App    1.001062    15App    1.002161    50Ap     1.002162  
      51Ap     1.099389    52Ap     1.102660    53Ap     1.103294  
      16App    1.103350    54Ap     1.119460    55Ap     1.194986  
      17App    1.219654    18App    1.288362    56Ap     1.296560  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404417    58Ap     1.433814    59Ap     1.514933  
      22App    1.618360    23App    1.666594    60Ap     1.743719  
      61Ap     1.785084    24App    1.849555    62Ap     1.882321  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975871    66Ap     2.000933  
      67Ap     2.012883    27App    2.066012    68Ap     2.093270  
      69Ap     2.106239    70Ap     2.164327    71Ap     2.269377  
      72Ap     2.330414    73Ap     2.414522    28App    2.423634  
      74Ap     2.430790    75Ap     2.500167    76Ap     2.561436  
      29App    2.595255    77Ap     2.629569    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801480  
      33App    2.927552    34App    2.972886    79Ap     3.067575  
      35App    3.115648    80Ap     3.138222    81Ap     3.164566  
      82Ap     3.182219    83Ap     3.257440    84Ap     3.337784  
      85Ap     3.386100    86Ap     3.419362    87Ap     3.808494  
      88Ap     3.872621    89Ap     7.752479    36App    7.752605  
      90Ap     7.752626    91Ap     9.167812    92Ap    10.184245  
      93Ap    10.184315    37App   10.184333    38App   10.184546  
      94Ap    10.184546    39App   53.967078    95Ap    53.967079  
      96Ap    53.968258    97Ap   128.351111  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740983266260

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388056069710728
    Two-Electron Energy =                 266.1083638899810921
    Total Energy =                       -243.3874098326626267


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.029497099731     2.078623268688     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13684  B =      0.00245  C =      0.00241 [cm^-1]
  Rotational constants: A =   4102.34664  B =     73.48096  C =     72.22203 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5432046373E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52225053326498   -2.43522e+02   1.33523e-02 
   @DF-RHF iter   1:  -243.66289416024759   -1.40644e-01   4.22340e-04 
   @DF-RHF iter   2:  -243.66382993119527   -9.35771e-04   7.48277e-05 DIIS
   @DF-RHF iter   3:  -243.66389361285815   -6.36817e-05   2.75786e-05 DIIS
   @DF-RHF iter   4:  -243.66390307641194   -9.46355e-06   7.09485e-06 DIIS
   @DF-RHF iter   5:  -243.66390403807711   -9.61665e-07   1.83241e-06 DIIS
   @DF-RHF iter   6:  -243.66390408984512   -5.17680e-08   6.80352e-07 DIIS
   @DF-RHF iter   7:  -243.66390409855458   -8.70946e-09   1.35966e-07 DIIS
   @DF-RHF iter   8:  -243.66390409889871   -3.44130e-10   5.52851e-08 DIIS
   @DF-RHF iter   9:  -243.66390409895635   -5.76392e-11   1.33700e-08 DIIS
   @DF-RHF iter  10:  -243.66390409896189   -5.54223e-12   5.25735e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787252  
       4Ap   -11.595720     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727184  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084720    18Ap    -0.058529    19Ap    -0.049972  
      20Ap    -0.028192     5App   -0.025047    21Ap    -0.021063  
       6App   -0.012406    22Ap    -0.009685    23Ap    -0.006882  
      24Ap    -0.003042    25Ap     0.014480     7App    0.017278  
      26Ap     0.038275     8App    0.047553    27Ap     0.048061  
      28Ap     0.059742     9App    0.060953    29Ap     0.074097  
      10App    0.076734    30Ap     0.096146    31Ap     0.102059  
      11App    0.111742    32Ap     0.115833    12App    0.122424  
      33Ap     0.123007    13App    0.127217    34Ap     0.127388  
      35Ap     0.132078    14App    0.144126    36Ap     0.145936  
      37Ap     0.151853    15App    0.152037    38Ap     0.161033  
      39Ap     0.163328    40Ap     0.169007    41Ap     0.176026  
      16App    0.176839    17App    0.187867    42Ap     0.203384  
      43Ap     0.208213    44Ap     0.218713    45Ap     0.221544  
      18App    0.222996    46Ap     0.234232    47Ap     0.239902  
      48Ap     0.254284    19App    0.255002    49Ap     0.270741  
      20App    0.271827    50Ap     0.275019    51Ap     0.293998  
      21App    0.303877    52Ap     0.308118    53Ap     0.315669  
      54Ap     0.323824    22App    0.329102    55Ap     0.332186  
      23App    0.335479    56Ap     0.344290    57Ap     0.358220  
      58Ap     0.373377    59Ap     0.375591    24App    0.377924  
      60Ap     0.398200    25App    0.405645    61Ap     0.406904  
      62Ap     0.416454    63Ap     0.425423    64Ap     0.429080  
      26App    0.439860    65Ap     0.443585    66Ap     0.457115  
      27App    0.470743    67Ap     0.482498    28App    0.510133  
      68Ap     0.514454    69Ap     0.525314    29App    0.537368  
      70Ap     0.557801    30App    0.557841    71Ap     0.568362  
      31App    0.600688    72Ap     0.603475    32App    0.609101  
      73Ap     0.618744    74Ap     0.621205    75Ap     0.633771  
      33App    0.634081    34App    0.637355    76Ap     0.640106  
      77Ap     0.650658    35App    0.652831    78Ap     0.660245  
      79Ap     0.688472    80Ap     0.702807    81Ap     0.712682  
      36App    0.737635    82Ap     0.746897    83Ap     0.756298  
      37App    0.758805    84Ap     0.767402    38App    0.784853  
      85Ap     0.785692    86Ap     0.805487    87Ap     0.811579  
      88Ap     0.843317    89Ap     0.863134    90Ap     0.879204  
      91Ap     0.916649    39App    0.927050    92Ap     0.940305  
      93Ap     0.953309    40App    0.961075    94Ap     0.974043  
      41App    0.980227    95Ap     1.001635    96Ap     1.013772  
      97Ap     1.030305    42App    1.054846    43App    1.065198  
      98Ap     1.067044    44App    1.088769    99Ap     1.101283  
      45App    1.110766   100Ap     1.123333   101Ap     1.135645  
      46App    1.164756   102Ap     1.172190   103Ap     1.197891  
      47App    1.204365   104Ap     1.222061    48App    1.238544  
     105Ap     1.281569    49App    1.284464   106Ap     1.298470  
     107Ap     1.336325   108Ap     1.365279    50App    1.365951  
     109Ap     1.377401   110Ap     1.405322   111Ap     1.434964  
     112Ap     1.458910   113Ap     1.490039    51App    1.504147  
     114Ap     1.513593    52App    1.548705   115Ap     1.567826  
     116Ap     1.597722   117Ap     1.618596   118Ap     1.632487  
      53App    1.639406   119Ap     1.665684    54App    1.677231  
      55App    1.713007   120Ap     1.731070   121Ap     1.844080  
      56App    1.849715    57App    1.881275   122Ap     1.883024  
      58App    1.890847   123Ap     1.892871    59App    1.894059  
     124Ap     1.894220    60App    1.894486   125Ap     1.894496  
      61App    1.895252   126Ap     1.895252   127Ap     1.908240  
     128Ap     1.929538   129Ap     1.942745    62App    1.978373  
     130Ap     1.985174   131Ap     1.990103   132Ap     2.000853  
     133Ap     2.037351   134Ap     2.101977    63App    2.174426  
      64App    2.228291   135Ap     2.228488    65App    2.230958  
     136Ap     2.234757   137Ap     2.238570   138Ap     2.255817  
     139Ap     2.295209   140Ap     2.383180   141Ap     2.405406  
     142Ap     2.443566   143Ap     2.527869    66App    2.546386  
      67App    2.601483   144Ap     2.622587    68App    2.688957  
     145Ap     2.739525   146Ap     2.797331   147Ap     2.823854  
     148Ap     2.874843    69App    2.883667   149Ap     2.903493  
     150Ap     2.926274   151Ap     2.972741    70App    2.991848  
      71App    3.001734   152Ap     3.028270   153Ap     3.042357  
     154Ap     3.054315    72App    3.064180    73App    3.137956  
     155Ap     3.156611    74App    3.157889    75App    3.185914  
     156Ap     3.202227   157Ap     3.232856   158Ap     3.269099  
     159Ap     3.281010    76App    3.281069   160Ap     3.283705  
      77App    3.294190    78App    3.299016    79App    3.325426  
     161Ap     3.329773    80App    3.351114   162Ap     3.361210  
     163Ap     3.416067   164Ap     3.425976   165Ap     3.462668  
      81App    3.486643    82App    3.521535   166Ap     3.546820  
     167Ap     3.564808   168Ap     3.586415    83App    3.589590  
      84App    3.628913   169Ap     3.637642    85App    3.657112  
     170Ap     3.662660   171Ap     3.692024    86App    3.735187  
     172Ap     3.742930   173Ap     3.798669    87App    3.822373  
     174Ap     3.875909    88App    3.901460   175Ap     3.929396  
      89App    3.932209   176Ap     3.942337    90App    4.018044  
     177Ap     4.031709    91App    4.042442   178Ap     4.050207  
     179Ap     4.091085   180Ap     4.104871    92App    4.124336  
     181Ap     4.127470    93App    4.179284   182Ap     4.204392  
      94App    4.206247    95App    4.215128   183Ap     4.222079  
     184Ap     4.233935    96App    4.238958   185Ap     4.270625  
      97App    4.287611   186Ap     4.307513    98App    4.344263  
     187Ap     4.355285    99App    4.386752   188Ap     4.427617  
     189Ap     4.430029   100App    4.453883   190Ap     4.464447  
     191Ap     4.504166   192Ap     4.530035   193Ap     4.561066  
     194Ap     4.576683   195Ap     4.603487   196Ap     4.626151  
     101App    4.670786   197Ap     4.711860   198Ap     4.820880  
     199Ap     4.867454   200Ap     4.917079   201Ap     4.939501  
     202Ap     4.943531   102App    4.963273   103App    4.980846  
     203Ap     4.990916   104App    5.014021   204Ap     5.026503  
     105App    5.040019   106App    5.072848   205Ap     5.109040  
     107App    5.141816   108App    5.201887   206Ap     5.242630  
     109App    5.270691   207Ap     5.270865   208Ap     5.333655  
     209Ap     5.384473   110App    5.392927   111App    5.398992  
     210Ap     5.455735   211Ap     5.495574   112App    5.515801  
     212Ap     5.554678   213Ap     5.565684   113App    5.571022  
     114App    5.610158   214Ap     5.632405   215Ap     5.672329  
     115App    5.744072   216Ap     5.772928   116App    5.794969  
     217Ap     5.818203   117App    5.850782   118App    5.866593  
     218Ap     5.884049   219Ap     5.940308   220Ap     5.985599  
     119App    6.012845   221Ap     6.033081   120App    6.085138  
     222Ap     6.105070   223Ap     6.147675   224Ap     6.169231  
     225Ap     6.315328   226Ap     6.441249   227Ap     6.598198  
     228Ap     6.734558   229Ap     6.812646   230Ap     6.968700  
     231Ap     7.046451   232Ap     7.123318   233Ap     7.160516  
     234Ap     7.318400   121App   10.056268   235Ap    10.058087  
     236Ap    10.079509   122App   10.118007   237Ap    10.118028  
     123App   10.118107   238Ap    10.118108   124App   10.118288  
     239Ap    10.118288   240Ap    10.118550   125App   12.594903  
     241Ap    12.595127   126App   12.597698   242Ap    12.603780  
     243Ap    12.617614   244Ap    16.908119   245Ap    24.411427  
     246Ap    24.733808   247Ap    34.010714   248Ap    34.068604  
     249Ap    34.515485   127App   84.048027   250Ap    84.049576  
     251Ap    84.068640   252Ap    88.080651   253Ap   288.896664  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390409896189

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988692767872180
    Two-Electron Energy =                 266.3919332934979707
    Total Energy =                       -243.6639040989618934



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:16:05 2019
Module time:
	user time   =      57.40 seconds =       0.96 minutes
	system time =       0.69 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    7720.88 seconds =     128.68 minutes
	system time =     128.36 seconds =       2.14 minutes
	total time  =       2735 seconds =      45.58 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:16:05 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639040989618934 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392659274811696 [Eh]
	 Opposite-Spin Energy      =      -0.8066780159939263 [Eh]
	 Correlation Energy        =      -1.0459439434752060 [Eh]
	 Total Energy              =    -244.7098480424371019 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797553091603899 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680136191927116 [Eh]
	 SCS Correlation Energy    =      -1.0477689283532117 [Eh]
	 SCS Total Energy          =    -244.7116730273151006 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:16:08 2019
Module time:
	user time   =      12.95 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    7733.84 seconds =     128.90 minutes
	system time =     128.82 seconds =       2.15 minutes
	total time  =       2738 seconds =      45.63 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70984804243710)

   ==> 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 g5
*** at Tue Mar 12 16:16:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.029497099731     2.078623268688     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13684  B =      0.00245  C =      0.00241 [cm^-1]
  Rotational constants: A =   4102.34664  B =     73.48096  C =     72.22203 [MHz]
  Nuclear repulsion =  266.361690608039225

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798480145E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41605512423291   -2.88416e+02   2.47623e-01 
   @DF-RHF iter   1:  -417.61647449062212   -1.29200e+02   2.43873e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -409.76325804782215    7.85322e+00   2.05555e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.21760157146099   -9.44543e+01   1.17492e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -430.77284097646486    7.34448e+01   8.99551e-02 DIIS
   @DF-RHF iter   5:  -390.44425028126585    4.03286e+01   1.48769e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -390.97240536885300   -5.28155e-01   1.48621e-01 DIIS
   @DF-RHF iter   7:  -497.69416506940911   -1.06722e+02   9.73244e-02 DIIS
   @DF-RHF iter   8:  -499.35166631824393   -1.65750e+00   9.24298e-02 DIIS
   @DF-RHF iter   9:  -499.69328658777869   -3.41620e-01   9.31795e-02 DIIS
   @DF-RHF iter  10:  -516.83991012040929   -1.71466e+01   7.81943e-02 DIIS
   @DF-RHF iter  11:  -518.51499118671734   -1.67508e+00   7.10899e-02 DIIS
   @DF-RHF iter  12:  -519.26379863213219   -7.48807e-01   6.89920e-02 DIIS
   @DF-RHF iter  13:  -521.35269211654895   -2.08889e+00   5.82002e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter  14:  -540.02471943784474   -1.86720e+01   9.56099e-03 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter  15:  -539.15685291656484    8.67867e-01   1.19948e-02 DIIS
   @DF-RHF iter  16:  -540.16782343712782   -1.01097e+00   3.03521e-03 DIIS
   @DF-RHF iter  17:  -540.18597232287368   -1.81489e-02   1.01835e-03 DIIS
   @DF-RHF iter  18:  -540.18811752268368   -2.14520e-03   3.59489e-04 DIIS
   @DF-RHF iter  19:  -540.18837802130304   -2.60499e-04   1.75157e-04 DIIS
   @DF-RHF iter  20:  -540.18842535487499   -4.73336e-05   9.37914e-05 DIIS
   @DF-RHF iter  21:  -540.18844051733879   -1.51625e-05   4.56923e-05 DIIS
   @DF-RHF iter  22:  -540.18844440885698   -3.89152e-06   1.92852e-05 DIIS
   @DF-RHF iter  23:  -540.18844535380390   -9.44947e-07   3.37498e-06 DIIS
   @DF-RHF iter  24:  -540.18844539627014   -4.24662e-08   6.17877e-07 DIIS
   @DF-RHF iter  25:  -540.18844539815882   -1.88868e-09   2.22421e-07 DIIS
   @DF-RHF iter  26:  -540.18844539829820   -1.39380e-10   6.62457e-08 DIIS
   @DF-RHF iter  27:  -540.18844539830923   -1.10276e-11   1.75915e-08 DIIS
   @DF-RHF iter  28:  -540.18844539831002   -7.95808e-13   6.65989e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.725580     2Ap   -15.717026     3Ap   -15.713139  
       4Ap   -11.527213     5Ap   -11.380054     6Ap    -7.509425  
       7Ap    -5.357986     8Ap    -5.357717     1App   -5.357699  
       9Ap    -2.051503    10Ap    -2.051415     2App   -2.051396  
       3App   -2.051123    11Ap    -2.051122    12Ap    -1.451799  
      13Ap    -1.316154    14Ap    -1.301887    15Ap    -1.065335  
      16Ap    -0.965560    17Ap    -0.905933    18Ap    -0.866396  
      19Ap    -0.793710    20Ap    -0.785833     4App   -0.756025  
      21Ap    -0.729260     5App   -0.677187    22Ap    -0.659426  
      23Ap    -0.656991     6App   -0.551878     7App   -0.519968  
      24Ap    -0.179898    25Ap    -0.178005     8App   -0.177860  

    Virtual:                                                              

      26Ap     0.059203     9App    0.079665    27Ap     0.093070  
      28Ap     0.108777    29Ap     0.132101    30Ap     0.149472  
      10App    0.179399    31Ap     0.182770    32Ap     0.196654  
      33Ap     0.255926    34Ap     0.294534    35Ap     0.388750  
      36Ap     0.397045    37Ap     0.440688    11App    0.539280  
      38Ap     0.567968    39Ap     0.589230    40Ap     0.593337  
      12App    0.605967    41Ap     0.617986    42Ap     0.635681  
      43Ap     0.656476    44Ap     0.746303    45Ap     0.749537  
      13App    0.749849    46Ap     0.762883    47Ap     0.771899  
      14App    0.789124    48Ap     0.797750    49Ap     0.811191  
      50Ap     0.815961    51Ap     0.816368    15App    0.816465  
      16App    0.817521    52Ap     0.817521    53Ap     0.843911  
      54Ap     0.870509    17App    0.888960    18App    0.914729  
      55Ap     0.935905    56Ap     0.958301    19App    1.000927  
      57Ap     1.011351    58Ap     1.014035    59Ap     1.173467  
      60Ap     1.190417    61Ap     1.269044    20App    1.289976  
      21App    1.360011    62Ap     1.370596    22App    1.376130  
      23App    1.452092    24App    1.472213    63Ap     1.479394  
      64Ap     1.505609    65Ap     1.585173    25App    1.684327  
      26App    1.738617    66Ap     1.815546    67Ap     1.861015  
      27App    1.919535    68Ap     1.951877    28App    1.961885  
      69Ap     1.998138    29App    2.014543    70Ap     2.023957  
      71Ap     2.047731    72Ap     2.077365    73Ap     2.082754  
      30App    2.136140    74Ap     2.167766    75Ap     2.179660  
      76Ap     2.236373    77Ap     2.342976    78Ap     2.402464  
      31App    2.493332    79Ap     2.494565    80Ap     2.498084  
      81Ap     2.571256    82Ap     2.634233    32App    2.669969  
      83Ap     2.702040    33App    2.726601    34App    2.758354  
      35App    2.850603    84Ap     2.870018    36App    2.999425  
      37App    3.047044    85Ap     3.137573    38App    3.184268  
      86Ap     3.208523    87Ap     3.237614    88Ap     3.258663  
      89Ap     3.330214    90Ap     3.414160    91Ap     3.459250  
      92Ap     3.492041    93Ap     3.884162    94Ap     3.945441  
      95Ap    19.353545    39App   19.353573    96Ap    19.354040  
      97Ap    56.564314  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.18844539831002

   => Energetics <=

    Nuclear Repulsion Energy =            266.3616906080392255
    One-Electron Energy =               -1376.2172670973482127
    Two-Electron Energy =                 569.6671310909989643
    Total Energy =                       -540.1884453983100229


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.029497099731     2.078623268688     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13684  B =      0.00245  C =      0.00241 [cm^-1]
  Rotational constants: A =   4102.34664  B =     73.48096  C =     72.22203 [MHz]
  Nuclear repulsion =  266.361690608039169

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5432046373E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.32773111500319   -5.40328e+02   1.34140e-02 
   @DF-RHF iter   1:  -540.48250636068542   -1.54775e-01   4.59637e-04 
   @DF-RHF iter   2:  -540.48470279781588   -2.19644e-03   9.46955e-05 DIIS
   @DF-RHF iter   3:  -540.48492125220105   -2.18454e-04   3.61268e-05 DIIS
   @DF-RHF iter   4:  -540.48494858681670   -2.73346e-05   1.10825e-05 DIIS
   @DF-RHF iter   5:  -540.48495309496661   -4.50815e-06   2.58359e-06 DIIS
   @DF-RHF iter   6:  -540.48495332612197   -2.31155e-07   1.08889e-06 DIIS
   @DF-RHF iter   7:  -540.48495338090265   -5.47807e-08   2.49020e-07 DIIS
   @DF-RHF iter   8:  -540.48495338530518   -4.40252e-09   1.07873e-07 DIIS
   @DF-RHF iter   9:  -540.48495338579664   -4.91468e-10   2.24756e-08 DIIS
   @DF-RHF iter  10:  -540.48495338581813   -2.14868e-11   8.54003e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.719433     2Ap   -15.712883     3Ap   -15.706764  
       4Ap   -11.520232     5Ap   -11.371115     6Ap    -7.543808  
       7Ap    -5.392237     8Ap    -5.391867     1App   -5.391843  
       9Ap    -2.086164    10Ap    -2.086034     2App   -2.086007  
       3App   -2.085597    11Ap    -2.085597    12Ap    -1.459937  
      13Ap    -1.325283    14Ap    -1.311563    15Ap    -1.070732  
      16Ap    -0.968003    17Ap    -0.901544    18Ap    -0.862300  
      19Ap    -0.788975    20Ap    -0.781288     4App   -0.752810  
      21Ap    -0.723871    22Ap    -0.686255     5App   -0.674184  
      23Ap    -0.657103     6App   -0.548617     7App   -0.516823  
      24Ap    -0.205243    25Ap    -0.204072     8App   -0.203968  

    Virtual:                                                              

      26Ap    -0.011562    27Ap     0.016814    28Ap     0.030058  
       9App    0.058172    29Ap     0.058321    30Ap     0.058868  
      31Ap     0.069710    10App    0.077954    32Ap     0.107179  
      11App    0.108939    33Ap     0.116605    34Ap     0.122795  
      12App    0.125106    35Ap     0.127539    13App    0.133276  
      36Ap     0.136805    37Ap     0.157704    14App    0.163491  
      38Ap     0.172845    39Ap     0.177016    15App    0.181297  
      40Ap     0.187422    41Ap     0.204675    16App    0.213039  
      42Ap     0.224864    43Ap     0.231425    44Ap     0.236389  
      45Ap     0.243138    17App    0.252269    46Ap     0.252691  
      18App    0.255915    19App    0.267483    47Ap     0.269716  
      48Ap     0.273799    20App    0.274136    49Ap     0.274998  
      50Ap     0.287011    51Ap     0.292781    21App    0.295685  
      52Ap     0.303141    53Ap     0.313448    54Ap     0.319357  
      22App    0.321467    55Ap     0.341776    56Ap     0.343687  
      23App    0.350368    57Ap     0.367455    24App    0.378096  
      58Ap     0.385706    59Ap     0.386194    25App    0.395692  
      60Ap     0.398283    26App    0.405797    61Ap     0.406357  
      62Ap     0.419971    63Ap     0.429692    64Ap     0.443975  
      65Ap     0.447326    27App    0.449753    66Ap     0.462090  
      28App    0.469487    67Ap     0.472102    29App    0.480832  
      68Ap     0.486136    69Ap     0.492955    70Ap     0.497127  
      71Ap     0.499378    30App    0.509358    72Ap     0.514282  
      73Ap     0.518179    74Ap     0.531361    31App    0.548764  
      75Ap     0.571256    32App    0.584776    76Ap     0.592022  
      77Ap     0.600244    33App    0.608330    34App    0.629270  
      78Ap     0.634896    79Ap     0.640650    35App    0.642309  
      80Ap     0.642760    36App    0.648945    81Ap     0.654069  
      82Ap     0.667715    37App    0.683242    83Ap     0.692951  
      84Ap     0.713132    38App    0.720283    85Ap     0.758088  
      86Ap     0.777650    87Ap     0.783702    39App    0.805741  
      88Ap     0.816110    89Ap     0.824727    40App    0.833741  
      90Ap     0.836634    91Ap     0.851288    41App    0.858956  
      92Ap     0.871641    93Ap     0.878812    94Ap     0.906901  
      95Ap     0.931782    96Ap     0.938858    97Ap     0.962193  
      98Ap     0.993955    42App    0.998343    99Ap     1.016827  
     100Ap     1.025594    43App    1.032398   101Ap     1.049126  
      44App    1.057054   102Ap     1.074793   103Ap     1.090922  
     104Ap     1.104885    45App    1.127230    46App    1.137445  
     105Ap     1.141751    47App    1.161707    48App    1.186082  
     106Ap     1.196331   107Ap     1.211661    49App    1.242175  
     108Ap     1.242442   109Ap     1.270480    50App    1.276186  
     110Ap     1.299553    51App    1.308017   111Ap     1.308196  
      52App    1.308445   112Ap     1.308471    53App    1.309234  
     113Ap     1.309234   114Ap     1.310616    54App    1.311063  
      55App    1.356643   115Ap     1.357650   116Ap     1.370119  
     117Ap     1.410799    56App    1.439670   118Ap     1.440687  
     119Ap     1.447799   120Ap     1.480672   121Ap     1.506804  
     122Ap     1.537323   123Ap     1.570602    57App    1.578189  
     124Ap     1.587912    58App    1.617212   125Ap     1.619957  
      59App    1.622575   126Ap     1.641974   127Ap     1.650435  
     128Ap     1.678854   129Ap     1.690711   130Ap     1.702714  
      60App    1.709046   131Ap     1.741089    61App    1.752193  
      62App    1.784641   132Ap     1.800261   133Ap     1.921124  
      63App    1.924499    64App    1.949986   134Ap     1.950729  
      65App    1.953635   135Ap     1.960032    66App    1.964414  
     136Ap     1.974720   137Ap     2.001938   138Ap     2.015663  
      67App    2.054064   139Ap     2.056311   140Ap     2.065552  
     141Ap     2.077615   142Ap     2.112634   143Ap     2.177249  
      68App    2.246590   144Ap     2.317276   145Ap     2.370339  
     146Ap     2.458134   147Ap     2.480087   148Ap     2.518659  
     149Ap     2.603709    69App    2.621795    70App    2.675932  
     150Ap     2.697180    71App    2.763186   151Ap     2.815619  
     152Ap     2.870243   153Ap     2.895472   154Ap     2.952208  
      72App    2.952826   155Ap     2.980764   156Ap     2.997147  
     157Ap     3.048391    73App    3.060728    74App    3.074891  
     158Ap     3.101138   159Ap     3.115952   160Ap     3.129765  
      75App    3.139522    76App    3.207627    77App    3.227796  
     161Ap     3.230577    78App    3.261391   162Ap     3.275209  
     163Ap     3.308126   164Ap     3.343006    79App    3.356709  
     165Ap     3.357770   166Ap     3.361362    80App    3.368085  
      81App    3.372911    82App    3.398989   167Ap     3.400920  
      83App    3.426855   168Ap     3.432590   169Ap     3.489301  
     170Ap     3.500301   171Ap     3.538310    84App    3.554792  
      85App    3.594737   172Ap     3.622508   173Ap     3.639530  
     174Ap     3.660020    86App    3.666041    87App    3.669937  
     175Ap     3.669983    88App    3.670206   176Ap     3.670209  
     177Ap     3.670691    89App    3.670691   178Ap     3.671298  
      90App    3.699864   179Ap     3.714041    91App    3.727925  
     180Ap     3.736476   181Ap     3.765643    92App    3.811620  
     182Ap     3.819105   183Ap     3.869625    93App    3.896108  
     184Ap     3.946604    94App    3.973830   185Ap     4.000776  
      95App    4.013410   186Ap     4.015496    96App    4.090296  
     187Ap     4.106851    97App    4.117471   188Ap     4.123747  
     189Ap     4.168844   190Ap     4.200736    98App    4.200941  
      99App    4.250638   100App    4.278240   191Ap     4.278513  
     101App    4.294633   192Ap     4.295455   193Ap     4.305515  
     102App    4.312942   194Ap     4.346217   103App    4.362439  
     195Ap     4.386445   104App    4.417624   196Ap     4.427607  
     105App    4.458938   197Ap     4.501724   198Ap     4.502319  
     106App    4.523668   199Ap     4.539353   200Ap     4.576201  
     201Ap     4.605422   202Ap     4.635165   203Ap     4.652182  
     204Ap     4.677253   205Ap     4.699441   107App    4.740802  
     206Ap     4.788731   207Ap     4.843611   208Ap     4.892349  
     209Ap     4.944552   210Ap     4.987593   211Ap     5.011545  
     212Ap     5.022976   108App    5.042329   109App    5.051601  
     213Ap     5.067099   110App    5.086637   214Ap     5.100261  
     111App    5.114431   112App    5.151891   215Ap     5.186120  
     113App    5.214900   114App    5.273837   216Ap     5.316742  
     217Ap     5.340977   115App    5.342364   218Ap     5.409972  
     219Ap     5.455680   116App    5.468721   117App    5.471331  
     220Ap     5.529400   221Ap     5.569025   118App    5.590850  
     222Ap     5.628536   223Ap     5.638834   119App    5.639803  
     120App    5.683656   224Ap     5.703364   225Ap     5.746839  
     121App    5.819226   226Ap     5.845543   122App    5.869688  
     227Ap     5.893211   123App    5.920558   124App    5.940766  
     228Ap     5.954601   229Ap     6.018492   230Ap     6.062562  
     125App    6.091002   231Ap     6.108669   126App    6.159818  
     232Ap     6.178078   233Ap     6.222383   234Ap     6.243890  
     235Ap     6.391424   236Ap     6.517803   237Ap     6.674600  
     238Ap     6.808277   239Ap     6.890025   240Ap     7.047035  
     241Ap     7.122827   242Ap     7.198767   243Ap     7.235008  
     244Ap     7.394298   245Ap    24.486706   246Ap    24.803045  
     247Ap    34.084204   248Ap    34.146575   249Ap    34.591093  
     127App   35.416190   250Ap    35.417509   251Ap    35.433672  
     252Ap    43.629729   253Ap   118.862774  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.48495338581813

   => Energetics <=

    Nuclear Repulsion Energy =            266.3616906080391686
    One-Electron Energy =               -1376.0489843501823088
    Two-Electron Energy =                 569.2023403563249531
    Total Energy =                       -540.4849533858181303



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:   332.0956      Y:    98.2007      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -344.7354      Y:  -101.3879      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.6398      Y:    -3.1872      Z:     0.0000     Total:    13.0355

  Dipole Moment: [D]
     X:   -32.1272      Y:    -8.1011      Z:     0.0000     Total:    33.1328


*** tstop() called on g5 at Tue Mar 12 16:16:29 2019
Module time:
	user time   =      61.66 seconds =       1.03 minutes
	system time =       0.85 seconds =       0.01 minutes
	total time  =         21 seconds =       0.35 minutes
Total time:
	user time   =    7795.53 seconds =     129.93 minutes
	system time =     129.68 seconds =       2.16 minutes
	total time  =       2759 seconds =      45.98 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:16:29 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4849533858181303 [Eh]
	 Singles Energy            =      -0.0000000000001436 [Eh]
	 Same-Spin Energy          =      -0.4509763319833345 [Eh]
	 Opposite-Spin Energy      =      -1.1867868862773707 [Eh]
	 Correlation Energy        =      -1.6377632182608488 [Eh]
	 Total Energy              =    -542.1227166040789598 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503254439944448 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4241442635328447 [Eh]
	 SCS Correlation Energy    =      -1.5744697075274332 [Eh]
	 SCS Total Energy          =    -542.0594230933455719 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:16:33 2019
Module time:
	user time   =      16.09 seconds =       0.27 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7811.62 seconds =     130.19 minutes
	system time =     130.23 seconds =       2.17 minutes
	total time  =       2763 seconds =      46.05 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.12271660407896)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045167993797        0.000000000000        0.000000000000
        2     -542.122716604079      -48.662489663651      -48.662489663651

   => 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]: 5.4   -48.662490
Molecule: Setting geometry variable R to 5.500000


   ===> 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 g5
*** at Tue Mar 12 16:16:34 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.129325879356     2.084472606997     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13671  B =      0.00239  C =      0.00235 [cm^-1]
  Rotational constants: A =   4098.44338  B =     71.58308  C =     70.38667 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798507375E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97008446696874   -3.09701e+01   2.38817e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -154.10419921139086   -1.23134e+02   2.69078e-01 
   @DF-RHF iter   2:  -290.16811844346250   -1.36064e+02   1.56761e-01 DIIS
   @DF-RHF iter   3:  -295.11900188420395   -4.95088e+00   3.39532e-02 DIIS
   @DF-RHF iter   4:  -296.67804109052128   -1.55904e+00   8.21016e-03 DIIS
   @DF-RHF iter   5:  -296.72213241355644   -4.40913e-02   1.65263e-03 DIIS
   @DF-RHF iter   6:  -296.72479673792395   -2.66432e-03   1.07761e-04 DIIS
   @DF-RHF iter   7:  -296.72481399570233   -1.72578e-05   1.89317e-05 DIIS
   @DF-RHF iter   8:  -296.72481437382203   -3.78120e-07   1.78691e-06 DIIS
   @DF-RHF iter   9:  -296.72481437898858   -5.16656e-09   1.70829e-07 DIIS
   @DF-RHF iter  10:  -296.72481437908624   -9.76570e-11   3.59407e-08 DIIS
   @DF-RHF iter  11:  -296.72481437909084   -4.60432e-12   2.12635e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432729     2Ap    -5.281115     3Ap    -5.281104  
       1App   -5.281104     4Ap    -1.974626     5Ap    -1.974623  
       2App   -1.974622     3App   -1.974611     6Ap    -1.974611  
       7Ap    -0.580336     4App   -0.101983     8Ap    -0.101983  
       9Ap    -0.101969  

    Virtual:                                                              

      10Ap     0.148638    11Ap     0.198349    12Ap     0.227612  
      13Ap     0.282360     5App    0.296279    14Ap     0.297103  
      15Ap     0.350794    16Ap     0.388072    17Ap     0.399150  
       6App    0.454317    18Ap     0.457371    19Ap     0.538527  
      20Ap     0.557126     7App    0.582662    21Ap     0.597673  
      22Ap     0.654634    23Ap     0.669952     8App    0.675057  
      24Ap     0.705617     9App    0.756273    25Ap     0.760244  
      26Ap     0.825136    10App    0.825313    27Ap     0.826025  
      28Ap     0.826642    29Ap     0.839522    30Ap     0.893354  
      31Ap     0.893355    11App    0.893355    32Ap     0.893355  
      12App    0.893356    13App    0.914964    33Ap     0.959309  
      34Ap     0.981942    35Ap     1.045928    36Ap     1.139689  
      37Ap     1.164335    38Ap     1.290142    39Ap     1.339643  
      14App    1.584413    40Ap     1.645737    41Ap     1.719117  
      42Ap     1.744135    43Ap     1.796277    44Ap     1.807752  
      45Ap     1.834070    46Ap     1.916877    47Ap     2.002779  
      15App    2.004247    16App    2.095295    17App    2.117584  
      48Ap     2.117960    49Ap     2.151131    18App    2.210398  
      50Ap     2.235602    19App    2.245091    51Ap     2.268460  
      20App    2.279710    52Ap     2.327146    21App    2.337968  
      53Ap     2.386582    54Ap     2.410342    55Ap     2.415238  
      22App    2.450741    56Ap     2.489271    23App    2.512843  
      57Ap     2.639252    58Ap     2.689935    59Ap     2.710649  
      24App    2.743907    60Ap     2.766557    61Ap     2.895922  
      25App    2.902169    26App    2.912266    62Ap     2.986591  
      63Ap     3.016144    64Ap     3.098987    27App    3.178279  
      65Ap     3.182326    66Ap     3.210977    67Ap     3.272491  
      68Ap     3.305825    69Ap     3.410058    70Ap     3.487663  
      28App    3.508668    71Ap     3.557189    72Ap     3.637620  
      73Ap     3.939441    29App    3.969933    30App    3.991882  
      31App    4.052711    32App    4.097705    33App    4.128779  
      34App    4.162177    35App    4.275284    74Ap     4.301742  
      75Ap     4.327262    36App    4.402148    76Ap     4.411504  
      37App    4.429905    77Ap     4.488812    78Ap     4.655663  
      79Ap     4.809784    80Ap     4.919872    81Ap     5.038064  
      82Ap     5.082096    38App    5.231809    83Ap     5.261696  
      84Ap     5.458092    85Ap     5.879010    86Ap     6.230582  
      87Ap     6.253424    88Ap     6.349499    89Ap     6.384689  
      39App   19.430111    90Ap    19.430122    91Ap    19.430693  
      92Ap    19.489496    93Ap    19.727781    94Ap    26.724881  
      95Ap    26.865409    96Ap    26.962273    97Ap    56.640969  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72481437909084

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3787926924463818
    Two-Electron Energy =                 228.6539783133555375
    Total Energy =                       -296.7248143790908443


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.129325879356     2.084472606997     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13671  B =      0.00239  C =      0.00235 [cm^-1]
  Rotational constants: A =   4098.44338  B =     71.58308  C =     70.38667 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5440016804E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72928797799591   -2.96729e+02   1.28299e-03 
   @DF-RHF iter   1:  -296.74258116151344   -1.32932e-02   1.73788e-04 
   @DF-RHF iter   2:  -296.74377820025165   -1.19704e-03   5.33270e-05 DIIS
   @DF-RHF iter   3:  -296.74393620223447   -1.58002e-04   9.13073e-06 DIIS
   @DF-RHF iter   4:  -296.74393876008583   -2.55785e-06   2.82195e-06 DIIS
   @DF-RHF iter   5:  -296.74393892278005   -1.62694e-07   2.00126e-07 DIIS
   @DF-RHF iter   6:  -296.74393892579786   -3.01782e-09   3.67050e-08 DIIS
   @DF-RHF iter   7:  -296.74393892584675   -4.88853e-11   1.66030e-08 DIIS
   @DF-RHF iter   8:  -296.74393892585283   -6.08225e-12   5.10890e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465710     2Ap    -5.313892     3Ap    -5.313891  
       1App   -5.313890     4Ap    -2.007790     5Ap    -2.007789  
       2App   -2.007789     6Ap    -2.007787     3App   -2.007787  
       7Ap    -0.608504     8Ap    -0.126815     4App   -0.126815  
       9Ap    -0.126811  

    Virtual:                                                              

      10Ap     0.100339    11Ap     0.131054    12Ap     0.153144  
      13Ap     0.179748     5App    0.181126    14Ap     0.187233  
       6App    0.188652    15Ap     0.191861    16Ap     0.202425  
      17Ap     0.210718    18Ap     0.232614     7App    0.241779  
      19Ap     0.256500     8App    0.263189    20Ap     0.264028  
      21Ap     0.278417    22Ap     0.292087    23Ap     0.293024  
       9App    0.309866    10App    0.313910    24Ap     0.319012  
      25Ap     0.335272    11App    0.339692    26Ap     0.340877  
      27Ap     0.344095    12App    0.344593    28Ap     0.352263  
      29Ap     0.357355    30Ap     0.365184    13App    0.373671  
      31Ap     0.389015    32Ap     0.393101    14App    0.397332  
      15App    0.407207    33Ap     0.409646    34Ap     0.426461  
      16App    0.429299    35Ap     0.436424    36Ap     0.452927  
      17App    0.466590    37Ap     0.466772    38Ap     0.468512  
      39Ap     0.476450    18App    0.495523    40Ap     0.504003  
      19App    0.518540    41Ap     0.519188    42Ap     0.530196  
      43Ap     0.538696    20App    0.539956    21App    0.542876  
      44Ap     0.542949    22App    0.555816    45Ap     0.557276  
      46Ap     0.568711    47Ap     0.581333    48Ap     0.593590  
      49Ap     0.616685    50Ap     0.623483    23App    0.630966  
      51Ap     0.635728    52Ap     0.648571    24App    0.649054  
      53Ap     0.665161    54Ap     0.671450    25App    0.696952  
      55Ap     0.697994    26App    0.700757    56Ap     0.713977  
      27App    0.715456    57Ap     0.719565    28App    0.721606  
      29App    0.724846    58Ap     0.727906    59Ap     0.742808  
      30App    0.745423    60Ap     0.755231    31App    0.770731  
      61Ap     0.770989    62Ap     0.777078    63Ap     0.796642  
      64Ap     0.804926    65Ap     0.823822    66Ap     0.841909  
      32App    0.846581    67Ap     0.858584    68Ap     0.859948  
      33App    0.883572    69Ap     0.889885    34App    0.900096  
      70Ap     0.943475    71Ap     0.946855    72Ap     0.960194  
      35App    0.971989    73Ap     0.987881    74Ap     1.012052  
      75Ap     1.026930    76Ap     1.068736    77Ap     1.079150  
      78Ap     1.100267    36App    1.112604    79Ap     1.170772  
      80Ap     1.216723    81Ap     1.286500    37App    1.304247  
      82Ap     1.330199    38App    1.364327    83Ap     1.368131  
      84Ap     1.386220    39App    1.386315    85Ap     1.386315  
      40App    1.386316    41App    1.386328    86Ap     1.386391  
      87Ap     1.387018    88Ap     1.391741    42App    1.395625  
      89Ap     1.411012    43App    1.440363    90Ap     1.440941  
      91Ap     1.444313    44App    1.467086    92Ap     1.468658  
      45App    1.476652    93Ap     1.492089    94Ap     1.501812  
      46App    1.507237    95Ap     1.552699    96Ap     1.554884  
      47App    1.564904    97Ap     1.574704    48App    1.594676  
      98Ap     1.604320    99Ap     1.618233   100Ap     1.630015  
      49App    1.632557    50App    1.655297   101Ap     1.665186  
     102Ap     1.669592   103Ap     1.680881    51App    1.686929  
     104Ap     1.690622    52App    1.694819   105Ap     1.698329  
     106Ap     1.718795    53App    1.731475   107Ap     1.733800  
     108Ap     1.758662    54App    1.777108   109Ap     1.790871  
     110Ap     1.806752   111Ap     1.829915   112Ap     1.858657  
      55App    1.868622   113Ap     1.869640   114Ap     1.885269  
      56App    1.913160   115Ap     1.919815    57App    2.003023  
     116Ap     2.006461    58App    2.027064   117Ap     2.027291  
      59App    2.030562   118Ap     2.037923   119Ap     2.052292  
     120Ap     2.058194   121Ap     2.121388    60App    2.136965  
     122Ap     2.138969   123Ap     2.198609    61App    2.202024  
     124Ap     2.230909    62App    2.237466   125Ap     2.349467  
     126Ap     2.375894    63App    2.439056   127Ap     2.441936  
      64App    2.452343   128Ap     2.476244   129Ap     2.531568  
     130Ap     2.561535   131Ap     2.575962    65App    2.659355  
     132Ap     2.670384    66App    2.741242   133Ap     2.766274  
     134Ap     2.845813   135Ap     2.924443   136Ap     2.950194  
     137Ap     3.110359   138Ap     3.158129   139Ap     3.170002  
     140Ap     3.286811   141Ap     3.312132   142Ap     3.519210  
     143Ap     3.568759    67App    3.696236   144Ap     3.716503  
      68App    3.748249   145Ap     3.748249    69App    3.748249  
     146Ap     3.748252    70App    3.748255   147Ap     3.748299  
     148Ap     3.748801    71App    3.771965    72App    3.815494  
      73App    3.886544   149Ap     3.903402    74App    3.909081  
      75App    3.925914    76App    3.944805   150Ap     3.967852  
      77App    3.989981   151Ap     4.004006   152Ap     4.084300  
      78App    4.085213    79App    4.094392   153Ap     4.111963  
     154Ap     4.124638   155Ap     4.186331   156Ap     4.208723  
      80App    4.243231   157Ap     4.260007   158Ap     4.289641  
      81App    4.303447   159Ap     4.309376   160Ap     4.375480  
      82App    4.384177    83App    4.425619   161Ap     4.431797  
      84App    4.453332   162Ap     4.470299   163Ap     4.508858  
      85App    4.542278   164Ap     4.546658   165Ap     4.606294  
     166Ap     4.637375    86App    4.649704    87App    4.656627  
     167Ap     4.658943    88App    4.682188   168Ap     4.702088  
      89App    4.714820   169Ap     4.727435    90App    4.747711  
      91App    4.758287   170Ap     4.767605   171Ap     4.785513  
     172Ap     4.804676   173Ap     4.841701    92App    4.846311  
     174Ap     4.852321    93App    4.855059    94App    4.887049  
      95App    4.896568   175Ap     4.901358    96App    4.914775  
     176Ap     4.914896   177Ap     4.919921    97App    4.936246  
     178Ap     4.937189    98App    4.938069   179Ap     4.950162  
      99App    4.976322   180Ap     4.989304   181Ap     5.023067  
     182Ap     5.036789   183Ap     5.069027   100App    5.079716  
     184Ap     5.087286   101App    5.105624   185Ap     5.148818  
     186Ap     5.173337   102App    5.181734   187Ap     5.241135  
     188Ap     5.244959   103App    5.291367   189Ap     5.295623  
     190Ap     5.331722   191Ap     5.372361   192Ap     5.444296  
     193Ap     5.467845   194Ap     5.499531   104App    5.502393  
     195Ap     5.547027   196Ap     5.566426   197Ap     5.616153  
     198Ap     5.687640   199Ap     5.792996   200Ap     5.843446  
     201Ap     5.867883   202Ap     5.922269   203Ap     5.940279  
     105App    5.988573   204Ap     6.072898   106App    6.101825  
     205Ap     6.213249   206Ap     6.222319   107App    6.243994  
     108App    6.327255   207Ap     6.363222   109App    6.383166  
     110App    6.461839   208Ap     6.483400   111App    6.488376  
     112App    6.525759   209Ap     6.563307   113App    6.610394  
     210Ap     6.633033   114App    6.767261   211Ap     6.772372  
     115App    6.805291   212Ap     6.806743   213Ap     6.945748  
     214Ap     6.986320   116App    7.074130   215Ap     7.129333  
     216Ap     7.147563   117App    7.214513   118App    7.308012  
     217Ap     7.316458   119App    7.351418   120App    7.394659  
     121App    7.427535   122App    7.432839   218Ap     7.470312  
     123App    7.529487   124App    7.577075   219Ap     7.606175  
     220Ap     7.683768   125App    7.761753   221Ap     7.848072  
     126App    7.912523   222Ap     7.935140   223Ap     7.970468  
     224Ap     8.065313   225Ap     8.111719   226Ap     8.182474  
     227Ap     8.344865   228Ap     8.385064   229Ap     8.693538  
     230Ap     8.734089   231Ap     8.837970   232Ap     8.865390  
     233Ap     8.942640   234Ap     9.445148   235Ap     9.475217  
     236Ap     9.522762   237Ap     9.596496   238Ap     9.817499  
     239Ap     9.846250   240Ap    11.496233   241Ap    11.681349  
     242Ap    14.952469   243Ap    14.997579   244Ap    15.356130  
     127App   35.494175   245Ap    35.495284   246Ap    35.509549  
     247Ap    43.706245   248Ap    67.381251   249Ap    67.574113  
     250Ap    94.698997   251Ap    94.773554   252Ap    95.235109  
     253Ap   118.940465  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74393892585283

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6173363590798999
    Two-Electron Energy =                 227.8733974332270975
    Total Energy =                       -296.7439389258528308



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:   336.8118      Y:    98.4771      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -350.2870      Y:  -102.4168      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.4751      Y:    -3.9398      Z:     0.0000     Total:    14.0393

  Dipole Moment: [D]
     X:   -34.2504      Y:   -10.0139      Z:     0.0000     Total:    35.6842


*** tstop() called on g5 at Tue Mar 12 16:16:53 2019
Module time:
	user time   =      54.06 seconds =       0.90 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    7866.47 seconds =     131.11 minutes
	system time =     130.87 seconds =       2.18 minutes
	total time  =       2783 seconds =      46.38 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:16:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7439389258528308 [Eh]
	 Singles Energy            =      -0.0000000000000469 [Eh]
	 Same-Spin Energy          =      -0.2115152526491332 [Eh]
	 Opposite-Spin Energy      =      -0.3798590820588257 [Eh]
	 Correlation Energy        =      -0.5913743347080059 [Eh]
	 Total Energy              =    -297.3353132605608380 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705050842163777 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4558308984705909 [Eh]
	 SCS Correlation Energy    =      -0.5263359826870156 [Eh]
	 SCS Total Energy          =    -297.2702749085398182 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:16:57 2019
Module time:
	user time   =      12.11 seconds =       0.20 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7878.58 seconds =     131.31 minutes
	system time =     131.30 seconds =       2.19 minutes
	total time  =       2787 seconds =      46.45 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33531326056084)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:16:57 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 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)           7.129325879356     2.084472606997     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13671  B =      0.00239  C =      0.00235 [cm^-1]
  Rotational constants: A =   4098.44338  B =     71.58308  C =     70.38667 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798507375E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127080569706   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959484809590   -2.13832e+00   1.04914e-02 
   @DF-RHF iter   2:  -243.36106721980417   -1.31472e-01   4.27377e-03 DIIS
   @DF-RHF iter   3:  -243.38496526435165   -2.38980e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723334097395   -2.26808e-03   2.55717e-04 DIIS
   @DF-RHF iter   5:  -243.38738350233470   -1.50161e-04   9.28278e-05 DIIS
   @DF-RHF iter   6:  -243.38740847292885   -2.49706e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38740972321597   -1.25029e-06   5.96246e-06 DIIS
   @DF-RHF iter   8:  -243.38740981188101   -8.86650e-08   1.57443e-06 DIIS
   @DF-RHF iter   9:  -243.38740981852825   -6.64724e-09   4.42878e-07 DIIS
   @DF-RHF iter  10:  -243.38740981911093   -5.82673e-10   1.54554e-07 DIIS
   @DF-RHF iter  11:  -243.38740981917678   -6.58531e-11   4.43410e-08 DIIS
   @DF-RHF iter  12:  -243.38740981918346   -6.67910e-12   1.71310e-08 DIIS
   @DF-RHF iter  13:  -243.38740981918417   -7.10543e-13   5.94657e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.013856     5App    0.006777    18Ap     0.022888  
      19Ap     0.028714    20Ap     0.054205    21Ap     0.079114  
      22Ap     0.091110    23Ap     0.115175     6App    0.116607  
      24Ap     0.120975    25Ap     0.181618    26Ap     0.182892  
       7App    0.184609    27Ap     0.184743    28Ap     0.222567  
      29Ap     0.313927    30Ap     0.324555    31Ap     0.368678  
       8App    0.470427    32Ap     0.496677    33Ap     0.519151  
       9App    0.533818    34Ap     0.545032    35Ap     0.564728  
      36Ap     0.574488    37Ap     0.696919    38Ap     0.701326  
      10App    0.723508    39Ap     0.724388    40Ap     0.742660  
      41Ap     0.775864    42Ap     0.787590    11App    0.817742  
      12App    0.839295    43Ap     0.860524    44Ap     0.884419  
      45Ap     0.908245    13App    0.927060    46Ap     0.934874  
      47Ap     0.945467    48Ap     1.001675    49Ap     1.002056  
      14App    1.002147    15App    1.003198    50Ap     1.003199  
      51Ap     1.099486    52Ap     1.103493    53Ap     1.104315  
      16App    1.104389    54Ap     1.119366    55Ap     1.194985  
      17App    1.219654    18App    1.288362    56Ap     1.296551  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404414    58Ap     1.433813    59Ap     1.514932  
      22App    1.618360    23App    1.666594    60Ap     1.743718  
      61Ap     1.785076    24App    1.849555    62Ap     1.882320  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975871    66Ap     2.000930  
      67Ap     2.012882    27App    2.066012    68Ap     2.093270  
      69Ap     2.106238    70Ap     2.164325    71Ap     2.269373  
      72Ap     2.330408    73Ap     2.414505    28App    2.423634  
      74Ap     2.430789    75Ap     2.500154    76Ap     2.561434  
      29App    2.595255    77Ap     2.629557    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801479  
      33App    2.927552    34App    2.972886    79Ap     3.067574  
      35App    3.115648    80Ap     3.138222    81Ap     3.164565  
      82Ap     3.182219    83Ap     3.257430    84Ap     3.337776  
      85Ap     3.386087    86Ap     3.419361    87Ap     3.808493  
      88Ap     3.872619    89Ap     7.753466    90Ap     7.753659  
      36App    7.753668    91Ap     9.168851    92Ap    10.185321  
      93Ap    10.185390    37App   10.185407    38App   10.185610  
      94Ap    10.185610    95Ap    53.968136    39App   53.968144  
      96Ap    53.968873    97Ap   128.352120  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740981918417

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388059062910088
    Two-Electron Energy =                 266.1083642027795122
    Total Energy =                       -243.3874098191841426


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.129325879356     2.084472606997     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13671  B =      0.00239  C =      0.00235 [cm^-1]
  Rotational constants: A =   4098.44338  B =     71.58308  C =     70.38667 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5440016804E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52225632073464   -2.43522e+02   1.33519e-02 
   @DF-RHF iter   1:  -243.66289403904563   -1.40638e-01   4.22332e-04 
   @DF-RHF iter   2:  -243.66382977824455   -9.35739e-04   7.48256e-05 DIIS
   @DF-RHF iter   3:  -243.66389345728834   -6.36790e-05   2.75780e-05 DIIS
   @DF-RHF iter   4:  -243.66390292040958   -9.46312e-06   7.09485e-06 DIIS
   @DF-RHF iter   5:  -243.66390388204397   -9.61634e-07   1.83247e-06 DIIS
   @DF-RHF iter   6:  -243.66390393381369   -5.17697e-08   6.80351e-07 DIIS
   @DF-RHF iter   7:  -243.66390394252298   -8.70929e-09   1.35962e-07 DIIS
   @DF-RHF iter   8:  -243.66390394286714   -3.44158e-10   5.52840e-08 DIIS
   @DF-RHF iter   9:  -243.66390394292418   -5.70424e-11   1.33699e-08 DIIS
   @DF-RHF iter  10:  -243.66390394292992   -5.74119e-12   5.25731e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787252  
       4Ap   -11.595720     5Ap   -11.440112     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745548    16Ap    -0.727184  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084646    18Ap    -0.058448    19Ap    -0.049801  
      20Ap    -0.027718     5App   -0.024271    21Ap    -0.020965  
       6App   -0.012391    22Ap    -0.009571    23Ap    -0.006656  
      24Ap    -0.003156    25Ap     0.013709     7App    0.017255  
      26Ap     0.038262     8App    0.047537    27Ap     0.048094  
      28Ap     0.059754     9App    0.060941    29Ap     0.074286  
      10App    0.077089    30Ap     0.096440    31Ap     0.102039  
      11App    0.111910    32Ap     0.115477    33Ap     0.122753  
      12App    0.123045    13App    0.128068    34Ap     0.128187  
      35Ap     0.131308    14App    0.144221    36Ap     0.146237  
      37Ap     0.151777    15App    0.152045    38Ap     0.160847  
      39Ap     0.163386    40Ap     0.168923    41Ap     0.175908  
      16App    0.176618    17App    0.187792    42Ap     0.203386  
      43Ap     0.207528    44Ap     0.218397    45Ap     0.221447  
      18App    0.222744    46Ap     0.233580    47Ap     0.239549  
      48Ap     0.254039    19App    0.254882    49Ap     0.270341  
      20App    0.271364    50Ap     0.274704    51Ap     0.293571  
      21App    0.303782    52Ap     0.306472    53Ap     0.315519  
      54Ap     0.322256    22App    0.329080    55Ap     0.329807  
      23App    0.335414    56Ap     0.344034    57Ap     0.358073  
      58Ap     0.373235    59Ap     0.375229    24App    0.377801  
      60Ap     0.397926    25App    0.405390    61Ap     0.406662  
      62Ap     0.416401    63Ap     0.425143    64Ap     0.428988  
      26App    0.439850    65Ap     0.443275    66Ap     0.457111  
      27App    0.470613    67Ap     0.481841    28App    0.509860  
      68Ap     0.514366    69Ap     0.525205    29App    0.537358  
      70Ap     0.557420    30App    0.557798    71Ap     0.568219  
      31App    0.601734    72Ap     0.604138    32App    0.608955  
      73Ap     0.618249    74Ap     0.619844    75Ap     0.634653  
      33App    0.634861    34App    0.637754    76Ap     0.639636  
      77Ap     0.650999    35App    0.652441    78Ap     0.660539  
      79Ap     0.688088    80Ap     0.702720    81Ap     0.712514  
      36App    0.737631    82Ap     0.746363    83Ap     0.755918  
      37App    0.758629    84Ap     0.767342    38App    0.784765  
      85Ap     0.785227    86Ap     0.805277    87Ap     0.810403  
      88Ap     0.841175    89Ap     0.862968    90Ap     0.878856  
      91Ap     0.916025    39App    0.927049    92Ap     0.939704  
      93Ap     0.952954    40App    0.961044    94Ap     0.973899  
      41App    0.980179    95Ap     1.001360    96Ap     1.013630  
      97Ap     1.030329    42App    1.054831    43App    1.065196  
      98Ap     1.066251    44App    1.088766    99Ap     1.100791  
      45App    1.110719   100Ap     1.123148   101Ap     1.135682  
      46App    1.164656   102Ap     1.172059   103Ap     1.197754  
      47App    1.204349   104Ap     1.221751    48App    1.238495  
     105Ap     1.281441    49App    1.284371   106Ap     1.298363  
     107Ap     1.336208   108Ap     1.365143    50App    1.365850  
     109Ap     1.377335   110Ap     1.405091   111Ap     1.434872  
     112Ap     1.458688   113Ap     1.489915    51App    1.504086  
     114Ap     1.513467    52App    1.548520   115Ap     1.567739  
     116Ap     1.597632   117Ap     1.618501   118Ap     1.632447  
      53App    1.639403   119Ap     1.665426    54App    1.677143  
      55App    1.712974   120Ap     1.731053   121Ap     1.843893  
      56App    1.849713    57App    1.882288   122Ap     1.883739  
      58App    1.890848   123Ap     1.893839    59App    1.895128  
     124Ap     1.895194    60App    1.895550   125Ap     1.895556  
      61App    1.896286   126Ap     1.896287   127Ap     1.905929  
     128Ap     1.929402   129Ap     1.942672    62App    1.978339  
     130Ap     1.985061   131Ap     1.990036   132Ap     2.000778  
     133Ap     2.037170   134Ap     2.101599    63App    2.174423  
      64App    2.229267   135Ap     2.229445    65App    2.231515  
     136Ap     2.234927   137Ap     2.239797   138Ap     2.255367  
     139Ap     2.295106   140Ap     2.383132   141Ap     2.405348  
     142Ap     2.443217   143Ap     2.527751    66App    2.546283  
      67App    2.601469   144Ap     2.622264    68App    2.688950  
     145Ap     2.739116   146Ap     2.797268   147Ap     2.823667  
     148Ap     2.874737    69App    2.883663   149Ap     2.903099  
     150Ap     2.926159   151Ap     2.972587    70App    2.991846  
      71App    3.001698   152Ap     3.028126   153Ap     3.042300  
     154Ap     3.054270    72App    3.064172    73App    3.137949  
     155Ap     3.156557    74App    3.157885    75App    3.185909  
     156Ap     3.202144   157Ap     3.232794   158Ap     3.268595  
     159Ap     3.280204    76App    3.281064   160Ap     3.283612  
      77App    3.294166    78App    3.299015    79App    3.325419  
     161Ap     3.329689    80App    3.351058   162Ap     3.361075  
     163Ap     3.415918   164Ap     3.425846   165Ap     3.462629  
      81App    3.486642    82App    3.521531   166Ap     3.546639  
     167Ap     3.564757   168Ap     3.586351    83App    3.589570  
      84App    3.628900   169Ap     3.637609    85App    3.657105  
     170Ap     3.662657   171Ap     3.691906    86App    3.735186  
     172Ap     3.742691   173Ap     3.798655    87App    3.822365  
     174Ap     3.875896    88App    3.901455   175Ap     3.929358  
      89App    3.932203   176Ap     3.942333    90App    4.018013  
     177Ap     4.031688    91App    4.042439   178Ap     4.050015  
     179Ap     4.090628   180Ap     4.104866    92App    4.124331  
     181Ap     4.127397    93App    4.179276   182Ap     4.204280  
      94App    4.206246    95App    4.215110   183Ap     4.221832  
     184Ap     4.233908    96App    4.238958   185Ap     4.270553  
      97App    4.287598   186Ap     4.307393    98App    4.344218  
     187Ap     4.355240    99App    4.386733   188Ap     4.427562  
     189Ap     4.429948   100App    4.453878   190Ap     4.464309  
     191Ap     4.504135   192Ap     4.529986   193Ap     4.560978  
     194Ap     4.576664   195Ap     4.603466   196Ap     4.626091  
     101App    4.670783   197Ap     4.711846   198Ap     4.820865  
     199Ap     4.867372   200Ap     4.917053   201Ap     4.939429  
     202Ap     4.943429   102App    4.963083   103App    4.980844  
     203Ap     4.990832   104App    5.013996   204Ap     5.026474  
     105App    5.039975   106App    5.072771   205Ap     5.108994  
     107App    5.141811   108App    5.201885   206Ap     5.242469  
     109App    5.270688   207Ap     5.270858   208Ap     5.333602  
     209Ap     5.384417   110App    5.392909   111App    5.398971  
     210Ap     5.455719   211Ap     5.495532   112App    5.515799  
     212Ap     5.554653   213Ap     5.565654   113App    5.571020  
     114App    5.610154   214Ap     5.632386   215Ap     5.672250  
     115App    5.744062   216Ap     5.772872   116App    5.794960  
     217Ap     5.818163   117App    5.850775   118App    5.866592  
     218Ap     5.884000   219Ap     5.940250   220Ap     5.985580  
     119App    6.012844   221Ap     6.032966   120App    6.085133  
     222Ap     6.105010   223Ap     6.147658   224Ap     6.169096  
     225Ap     6.315225   226Ap     6.441215   227Ap     6.598142  
     228Ap     6.734486   229Ap     6.812580   230Ap     6.968666  
     231Ap     7.046416   232Ap     7.123127   233Ap     7.160376  
     234Ap     7.318394   121App   10.057317   235Ap    10.058829  
     236Ap    10.077675   122App   10.119081   237Ap    10.119088  
     238Ap    10.119177   123App   10.119178   239Ap    10.119351  
     124App   10.119351   240Ap    10.119422   125App   12.595915  
     241Ap    12.596113   126App   12.598282   242Ap    12.604168  
     243Ap    12.618040   244Ap    16.907648   245Ap    24.411411  
     246Ap    24.733772   247Ap    34.010271   248Ap    34.068363  
     249Ap    34.515231   127App   84.049087   250Ap    84.050375  
     251Ap    84.067045   252Ap    88.079815   253Ap   288.896332  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390394292992

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988700781897251
    Two-Electron Energy =                 266.3919342509324224
    Total Energy =                       -243.6639039429299487



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:17:17 2019
Module time:
	user time   =      58.38 seconds =       0.97 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    7936.99 seconds =     132.28 minutes
	system time =     132.10 seconds =       2.20 minutes
	total time  =       2807 seconds =      46.78 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:17:17 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639039429299203 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392654591946507 [Eh]
	 Opposite-Spin Energy      =      -0.8066762230047692 [Eh]
	 Correlation Energy        =      -1.0459416821995300 [Eh]
	 Total Energy              =    -244.7098456251294465 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797551530648836 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680114676057230 [Eh]
	 SCS Correlation Energy    =      -1.0477666206707168 [Eh]
	 SCS Total Energy          =    -244.7116705636006486 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:17:21 2019
Module time:
	user time   =      13.25 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7950.24 seconds =     132.50 minutes
	system time =     132.55 seconds =       2.21 minutes
	total time  =       2811 seconds =      46.85 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70984562512945)

   ==> 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 g5
*** at Tue Mar 12 16:17:21 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.129325879356     2.084472606997     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13671  B =      0.00239  C =      0.00235 [cm^-1]
  Rotational constants: A =   4098.44338  B =     71.58308  C =     70.38667 [MHz]
  Nuclear repulsion =  265.389444041059846

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798507375E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41561686982868   -2.88416e+02   2.44188e-01 
   @DF-RHF iter   1:  -417.39011773919367   -1.28975e+02   2.45446e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -409.58951681435917    7.80060e+00   2.05567e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.17952863763043   -9.45900e+01   1.15406e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -430.41608275189208    7.37634e+01   8.86856e-02 DIIS
   @DF-RHF iter   5:  -390.18211194844173    4.02340e+01   1.49791e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -390.69882206206853   -5.16710e-01   1.48639e-01 DIIS
   @DF-RHF iter   7:  -497.61909365686580   -1.06920e+02   9.66801e-02 DIIS
   @DF-RHF iter   8:  -499.25462468312639   -1.63553e+00   9.44298e-02 DIIS
   @DF-RHF iter   9:  -499.58486546189994   -3.30241e-01   9.26385e-02 DIIS
   @DF-RHF iter  10:  -516.67853510210659   -1.70937e+01   7.86650e-02 DIIS
   @DF-RHF iter  11:  -518.38394487523226   -1.70541e+00   7.14484e-02 DIIS
   @DF-RHF iter  12:  -519.09021522187595   -7.06270e-01   7.00151e-02 DIIS
   @DF-RHF iter  13:  -521.14432914954909   -2.05411e+00   5.82311e-02 DIIS
   @DF-RHF iter  14:  -540.02954709137668   -1.88852e+01   9.51377e-03 DIIS
   @DF-RHF iter  15:  -536.47880208317986    3.55075e+00   2.02155e-02 DIIS
   @DF-RHF iter  16:  -540.16968955021309   -3.69089e+00   3.24590e-03 DIIS
   @DF-RHF iter  17:  -540.18294572041214   -1.32562e-02   1.42073e-03 DIIS
   @DF-RHF iter  18:  -540.18603870774496   -3.09299e-03   7.62995e-04 DIIS
   @DF-RHF iter  19:  -540.18671158475411   -6.72877e-04   5.34896e-04 DIIS
   @DF-RHF iter  20:  -540.18710291958894   -3.91335e-04   2.82356e-04 DIIS
   @DF-RHF iter  21:  -540.18725139942967   -1.48480e-04   9.87044e-05 DIIS
   @DF-RHF iter  22:  -540.18727336587040   -2.19664e-05   2.55454e-05 DIIS
   @DF-RHF iter  23:  -540.18727513703675   -1.77117e-06   6.68439e-06 DIIS
   @DF-RHF iter  24:  -540.18727525720760   -1.20171e-07   2.30393e-06 DIIS
   @DF-RHF iter  25:  -540.18727526940927   -1.22017e-08   4.10205e-07 DIIS
   @DF-RHF iter  26:  -540.18727527015210   -7.42830e-10   1.56181e-07 DIIS
   @DF-RHF iter  27:  -540.18727527022725   -7.51470e-11   3.80019e-08 DIIS
   @DF-RHF iter  28:  -540.18727527023123   -3.97904e-12   1.39116e-08 DIIS
   @DF-RHF iter  29:  -540.18727527023179   -5.68434e-13   2.71200e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.726490     2Ap   -15.718094     3Ap   -15.714363  
       4Ap   -11.528271     5Ap   -11.380873     6Ap    -7.508177  
       7Ap    -5.356725     8Ap    -5.356476     1App   -5.356459  
       9Ap    -2.050242    10Ap    -2.050161     2App   -2.050143  
       3App   -2.049890    11Ap    -2.049890    12Ap    -1.452847  
      13Ap    -1.317175    14Ap    -1.302979    15Ap    -1.066264  
      16Ap    -0.966570    17Ap    -0.906992    18Ap    -0.867465  
      19Ap    -0.794673    20Ap    -0.787010     4App   -0.757001  
      21Ap    -0.730235     5App   -0.678096    22Ap    -0.660268  
      23Ap    -0.655768     6App   -0.552894     7App   -0.521030  
      24Ap    -0.178633    25Ap    -0.176814     8App   -0.176679  

    Virtual:                                                              

      26Ap     0.058280     9App    0.078643    27Ap     0.092197  
      28Ap     0.107464    29Ap     0.130972    30Ap     0.148491  
      10App    0.178677    31Ap     0.181901    32Ap     0.195493  
      33Ap     0.254876    34Ap     0.293538    35Ap     0.387670  
      36Ap     0.396035    37Ap     0.439696    11App    0.538428  
      38Ap     0.567002    39Ap     0.588404    40Ap     0.594459  
      12App    0.604982    41Ap     0.616973    42Ap     0.634688  
      43Ap     0.655173    44Ap     0.747719    45Ap     0.750727  
      13App    0.751003    46Ap     0.762080    47Ap     0.771007  
      14App    0.788345    48Ap     0.796658    49Ap     0.810348  
      50Ap     0.817219    51Ap     0.817604    15App    0.817695  
      16App    0.818704    52Ap     0.818705    53Ap     0.843009  
      54Ap     0.868799    17App    0.887997    18App    0.913600  
      55Ap     0.934802    56Ap     0.957093    19App    0.999897  
      57Ap     1.010167    58Ap     1.013108    59Ap     1.172428  
      60Ap     1.189423    61Ap     1.267995    20App    1.289066  
      21App    1.359089    62Ap     1.369524    22App    1.374898  
      23App    1.451018    24App    1.471135    63Ap     1.478319  
      64Ap     1.504608    65Ap     1.584268    25App    1.683555  
      26App    1.737648    66Ap     1.814565    67Ap     1.859839  
      27App    1.918614    68Ap     1.950974    28App    1.960945  
      69Ap     1.997192    29App    2.013427    70Ap     2.022950  
      71Ap     2.046757    72Ap     2.076241    73Ap     2.081787  
      30App    2.135224    74Ap     2.166703    75Ap     2.178619  
      76Ap     2.235384    77Ap     2.341920    78Ap     2.401490  
      31App    2.492450    79Ap     2.493280    80Ap     2.497206  
      81Ap     2.570279    82Ap     2.633220    32App    2.668890  
      83Ap     2.701001    33App    2.725550    34App    2.757315  
      35App    2.849611    84Ap     2.869158    36App    2.998433  
      37App    3.045976    85Ap     3.136672    38App    3.183399  
      86Ap     3.207611    87Ap     3.236593    88Ap     3.257507  
      89Ap     3.329175    90Ap     3.413020    91Ap     3.458148  
      92Ap     3.491028    93Ap     3.883050    94Ap     3.944397  
      95Ap    19.354771    39App   19.354808    96Ap    19.355029  
      97Ap    56.565522  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.18727527023179

   => Energetics <=

    Nuclear Repulsion Energy =            265.3894440410598463
    One-Electron Energy =               -1374.2621532904204287
    Two-Electron Energy =                 568.6854339791286748
    Total Energy =                       -540.1872752702317939


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.129325879356     2.084472606997     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13671  B =      0.00239  C =      0.00235 [cm^-1]
  Rotational constants: A =   4098.44338  B =     71.58308  C =     70.38667 [MHz]
  Nuclear repulsion =  265.389444041059789

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5440016804E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.32656685620350   -5.40327e+02   1.34138e-02 
   @DF-RHF iter   1:  -540.48131669919735   -1.54750e-01   4.59594e-04 
   @DF-RHF iter   2:  -540.48352252605912   -2.20583e-03   9.46975e-05 DIIS
   @DF-RHF iter   3:  -540.48374345450861   -2.20928e-04   3.60687e-05 DIIS
   @DF-RHF iter   4:  -540.48377113622291   -2.76817e-05   1.10982e-05 DIIS
   @DF-RHF iter   5:  -540.48377573039375   -4.59417e-06   2.57560e-06 DIIS
   @DF-RHF iter   6:  -540.48377596400042   -2.33607e-07   1.08769e-06 DIIS
   @DF-RHF iter   7:  -540.48377601914990   -5.51495e-08   2.49158e-07 DIIS
   @DF-RHF iter   8:  -540.48377602358858   -4.43868e-09   1.07813e-07 DIIS
   @DF-RHF iter   9:  -540.48377602407936   -4.90786e-10   2.23445e-08 DIIS
   @DF-RHF iter  10:  -540.48377602410085   -2.14868e-11   8.45825e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.720420     2Ap   -15.714033     3Ap   -15.708078  
       4Ap   -11.521373     5Ap   -11.372005     6Ap    -7.542605  
       7Ap    -5.391022     8Ap    -5.390670     1App   -5.390648  
       9Ap    -2.084947    10Ap    -2.084824     2App   -2.084799  
       3App   -2.084409    11Ap    -2.084408    12Ap    -1.461065  
      13Ap    -1.326380    14Ap    -1.312743    15Ap    -1.071736  
      16Ap    -0.969094    17Ap    -0.902679    18Ap    -0.863457  
      19Ap    -0.790015    20Ap    -0.782552     4App   -0.753861  
      21Ap    -0.724928    22Ap    -0.685064     5App   -0.675174  
      23Ap    -0.658020     6App   -0.549715     7App   -0.517968  
      24Ap    -0.204022    25Ap    -0.202900     8App   -0.202803  

    Virtual:                                                              

      26Ap    -0.012383    27Ap     0.016052    28Ap     0.028946  
       9App    0.057110    29Ap     0.057482    30Ap     0.057819  
      31Ap     0.068307    10App    0.077272    32Ap     0.106371  
      11App    0.109219    33Ap     0.116073    34Ap     0.122059  
      12App    0.124303    35Ap     0.127001    13App    0.132303  
      36Ap     0.136846    37Ap     0.156435    14App    0.162214  
      38Ap     0.171903    39Ap     0.175996    15App    0.180381  
      40Ap     0.186667    41Ap     0.203819    16App    0.212257  
      42Ap     0.223936    43Ap     0.230450    44Ap     0.235469  
      45Ap     0.242211    17App    0.251522    46Ap     0.252261  
      18App    0.255318    19App    0.267734    47Ap     0.269516  
      48Ap     0.271951    49Ap     0.274293    20App    0.274440  
      50Ap     0.286062    51Ap     0.291658    21App    0.294502  
      52Ap     0.301838    53Ap     0.312055    54Ap     0.318180  
      22App    0.320536    55Ap     0.340751    56Ap     0.342320  
      23App    0.348629    57Ap     0.366135    24App    0.376833  
      58Ap     0.383967    59Ap     0.385186    25App    0.394821  
      60Ap     0.397288    61Ap     0.404285    26App    0.404755  
      62Ap     0.418597    63Ap     0.428528    64Ap     0.443211  
      65Ap     0.446294    27App    0.448702    66Ap     0.462285  
      28App    0.470553    67Ap     0.471347    29App    0.479401  
      68Ap     0.484582    69Ap     0.491655    70Ap     0.495970  
      71Ap     0.498035    30App    0.508435    72Ap     0.508990  
      73Ap     0.516540    74Ap     0.530090    31App    0.547445  
      75Ap     0.568087    32App    0.583559    76Ap     0.590839  
      77Ap     0.598938    33App    0.607353    34App    0.628745  
      78Ap     0.633244    79Ap     0.641547    80Ap     0.642028  
      35App    0.642737    36App    0.648540    81Ap     0.653698  
      82Ap     0.668316    37App    0.682120    83Ap     0.691888  
      84Ap     0.712083    38App    0.719109    85Ap     0.756924  
      86Ap     0.776581    87Ap     0.782519    39App    0.804850  
      88Ap     0.814486    89Ap     0.823396    40App    0.832473  
      90Ap     0.835754    91Ap     0.849501    41App    0.857817  
      92Ap     0.870386    93Ap     0.877214    94Ap     0.904334  
      95Ap     0.929886    96Ap     0.937192    97Ap     0.960294  
      98Ap     0.992200    42App    0.997365    99Ap     1.015179  
     100Ap     1.024105    43App    1.031364   101Ap     1.047797  
      44App    1.055837   102Ap     1.073431   103Ap     1.089586  
     104Ap     1.103440    45App    1.126190    46App    1.136433  
     105Ap     1.140348    47App    1.160687    48App    1.184931  
     106Ap     1.195111   107Ap     1.210514    49App    1.240875  
     108Ap     1.241362   109Ap     1.269336    50App    1.275142  
     110Ap     1.298443    51App    1.309213   111Ap     1.309315  
      52App    1.309585   112Ap     1.309653    53App    1.310037  
     113Ap     1.310393    54App    1.310393   114Ap     1.310768  
      55App    1.355555   115Ap     1.356373   116Ap     1.368939  
     117Ap     1.409553    56App    1.438521   118Ap     1.439328  
     119Ap     1.446732   120Ap     1.479333   121Ap     1.505672  
     122Ap     1.535735   123Ap     1.569130    57App    1.577048  
     124Ap     1.586794    58App    1.618392   125Ap     1.620579  
      59App    1.621202   126Ap     1.640056   127Ap     1.648596  
     128Ap     1.677473   129Ap     1.689577   130Ap     1.701781  
      60App    1.708116   131Ap     1.739367    61App    1.750972  
      62App    1.783619   132Ap     1.799334   133Ap     1.919624  
      63App    1.923398    64App    1.951050   134Ap     1.951714  
      65App    1.954126   135Ap     1.960544    66App    1.963357  
     136Ap     1.975489   137Ap     2.000807   138Ap     2.014603  
      67App    2.052889   139Ap     2.055232   140Ap     2.064379  
     141Ap     2.076373   142Ap     2.111399   143Ap     2.175818  
      68App    2.245588   144Ap     2.315965   145Ap     2.369116  
     146Ap     2.456972   147Ap     2.478908   148Ap     2.517173  
     149Ap     2.602477    69App    2.620555    70App    2.674791  
     150Ap     2.695784    71App    2.762107   151Ap     2.814071  
     152Ap     2.869137   153Ap     2.894230   154Ap     2.950875  
      72App    2.951911   155Ap     2.979177   156Ap     2.996096  
     157Ap     3.047130    73App    3.059839    74App    3.073799  
     158Ap     3.099947   159Ap     3.114811   160Ap     3.128577  
      75App    3.138377    76App    3.206694    77App    3.226856  
     161Ap     3.229436    78App    3.260261   162Ap     3.274106  
     163Ap     3.306954   164Ap     3.341504    79App    3.355587  
     165Ap     3.356644   166Ap     3.359172    80App    3.367001  
      81App    3.371805    82App    3.397859   167Ap     3.399814  
      83App    3.425640   168Ap     3.431432   169Ap     3.488086  
     170Ap     3.499100   171Ap     3.537142    84App    3.553926  
      85App    3.593669   172Ap     3.621163   173Ap     3.638366  
     174Ap     3.659049    86App    3.664834    87App    3.671147  
     175Ap     3.671162   176Ap     3.671406    88App    3.671406  
     177Ap     3.671868    89App    3.671869   178Ap     3.672035  
      90App    3.698873   179Ap     3.712846    91App    3.726963  
     180Ap     3.735392   181Ap     3.764455    92App    3.810484  
     182Ap     3.817734   183Ap     3.868619    93App    3.895017  
     184Ap     3.945629    94App    3.972769   185Ap     3.999753  
      95App    4.012066   186Ap     4.014437    96App    4.089254  
     187Ap     4.105684    97App    4.116335   188Ap     4.122541  
     189Ap     4.167469   190Ap     4.199541    98App    4.199781  
      99App    4.249635   100App    4.277214   191Ap     4.277311  
     101App    4.293383   192Ap     4.294105   193Ap     4.304444  
     102App    4.311777   194Ap     4.344989   103App    4.361307  
     195Ap     4.385010   104App    4.416504   196Ap     4.426506  
     105App    4.457886   197Ap     4.500658   198Ap     4.501147  
     106App    4.522736   199Ap     4.538145   200Ap     4.575131  
     201Ap     4.604239   202Ap     4.633970   203Ap     4.651028  
     204Ap     4.676145   205Ap     4.698332   107App    4.739868  
     206Ap     4.787520   207Ap     4.843142   208Ap     4.891347  
     209Ap     4.943292   210Ap     4.986605   211Ap     5.010565  
     212Ap     5.021478   108App    5.040901   109App    5.050576  
     213Ap     5.065864   110App    5.085574   214Ap     5.099146  
     111App    5.113297   112App    5.150554   215Ap     5.184881  
     113App    5.213833   114App    5.272829   216Ap     5.315516  
     217Ap     5.339997   115App    5.341378   218Ap     5.408730  
     219Ap     5.454647   116App    5.467569   117App    5.470266  
     220Ap     5.528329   221Ap     5.567922   118App    5.589740  
     222Ap     5.627436   223Ap     5.637728   119App    5.638915  
     120App    5.682593   224Ap     5.702385   225Ap     5.745670  
     121App    5.818075   226Ap     5.844442   122App    5.868540  
     227Ap     5.892052   123App    5.919626   124App    5.939663  
     228Ap     5.953587   229Ap     6.017208   230Ap     6.061360  
     125App    6.089772   231Ap     6.107407   126App    6.158689  
     232Ap     6.176968   233Ap     6.221267   234Ap     6.242623  
     235Ap     6.390141   236Ap     6.516616   237Ap     6.673369  
     238Ap     6.807108   239Ap     6.888747   240Ap     7.045759  
     241Ap     7.121623   242Ap     7.197459   243Ap     7.233685  
     244Ap     7.393129   245Ap    24.485556   246Ap    24.802113  
     247Ap    34.082686   248Ap    34.145116   249Ap    34.589707  
     127App   35.417380   250Ap    35.418477   251Ap    35.432593  
     252Ap    43.629371   253Ap   118.863572  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.48377602410085

   => Energetics <=

    Nuclear Repulsion Energy =            265.3894440410597895
    One-Electron Energy =               -1374.0896040423042450
    Two-Electron Energy =                 568.2163839771436642
    Total Energy =                       -540.4837760241008482



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:   336.8118      Y:    98.4771      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -349.6604      Y:  -101.6825      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.8486      Y:    -3.2054      Z:     0.0000     Total:    13.2424

  Dipole Moment: [D]
     X:   -32.6578      Y:    -8.1474      Z:     0.0000     Total:    33.6588


*** tstop() called on g5 at Tue Mar 12 16:17:44 2019
Module time:
	user time   =      63.02 seconds =       1.05 minutes
	system time =       0.90 seconds =       0.02 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    8013.29 seconds =     133.55 minutes
	system time =     133.46 seconds =       2.22 minutes
	total time  =       2834 seconds =      47.23 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:17:44 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4837760241008482 [Eh]
	 Singles Energy            =      -0.0000000000001387 [Eh]
	 Same-Spin Energy          =      -0.4509522799740027 [Eh]
	 Opposite-Spin Energy      =      -1.1867481376834188 [Eh]
	 Correlation Energy        =      -1.6377004176575602 [Eh]
	 Total Energy              =    -542.1214764417584320 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503174266580009 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4240977652201026 [Eh]
	 SCS Correlation Energy    =      -1.5744151918782423 [Eh]
	 SCS Total Energy          =    -542.0581912159790363 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:17:50 2019
Module time:
	user time   =      16.61 seconds =       0.28 minutes
	system time =       0.62 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    8029.90 seconds =     133.83 minutes
	system time =     134.08 seconds =       2.23 minutes
	total time  =       2840 seconds =      47.33 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.12147644175843)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045158885690        0.000000000000        0.000000000000
        2     -542.121476441758      -47.889991449545      -47.889991449545

   => 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]: 5.5   -47.889991
Molecule: Setting geometry variable R to 5.600000


   ===> 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 g5
*** at Tue Mar 12 16:17:50 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            7.229154658980     2.090321945306     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13658  B =      0.00233  C =      0.00229 [cm^-1]
  Rotational constants: A =   4094.68970  B =     69.75629  C =     68.61863 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798526096E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97040339171799   -3.09704e+01   2.43041e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -153.82768008431538   -1.22857e+02   2.69035e-01 
   @DF-RHF iter   2:  -290.16799599349366   -1.36340e+02   1.53608e-01 DIIS
   @DF-RHF iter   3:  -295.11841524206648   -4.95042e+00   3.34960e-02 DIIS
   @DF-RHF iter   4:  -296.67808375050083   -1.55967e+00   8.12418e-03 DIIS
   @DF-RHF iter   5:  -296.72212100251579   -4.40373e-02   1.61946e-03 DIIS
   @DF-RHF iter   6:  -296.72478111047769   -2.66011e-03   1.07377e-04 DIIS
   @DF-RHF iter   7:  -296.72479795441819   -1.68439e-05   1.89086e-05 DIIS
   @DF-RHF iter   8:  -296.72479831592381   -3.61506e-07   1.67420e-06 DIIS
   @DF-RHF iter   9:  -296.72479832023095   -4.30714e-09   1.72406e-07 DIIS
   @DF-RHF iter  10:  -296.72479832031274   -8.17977e-11   3.11492e-08 DIIS
   @DF-RHF iter  11:  -296.72479832031615   -3.41061e-12   2.23379e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432696     2Ap    -5.281080     3Ap    -5.281072  
       1App   -5.281072     4Ap    -1.974591     5Ap    -1.974588  
       2App   -1.974588     3App   -1.974580     6Ap    -1.974580  
       7Ap    -0.580311     4App   -0.101959     8Ap    -0.101959  
       9Ap    -0.101949  

    Virtual:                                                              

      10Ap     0.147868    11Ap     0.197545    12Ap     0.226516  
      13Ap     0.281484     5App    0.295679    14Ap     0.296159  
      15Ap     0.349570    16Ap     0.387328    17Ap     0.398079  
       6App    0.453393    18Ap     0.456404    19Ap     0.537657  
      20Ap     0.556243     7App    0.581904    21Ap     0.596824  
      22Ap     0.653762    23Ap     0.669977     8App    0.674126  
      24Ap     0.704653     9App    0.755315    25Ap     0.759335  
      26Ap     0.824998    10App    0.825333    27Ap     0.825626  
      28Ap     0.825934    29Ap     0.838622    30Ap     0.893378  
      31Ap     0.893380    11App    0.893380    12App    0.893380  
      32Ap     0.893380    13App    0.914004    33Ap     0.958180  
      34Ap     0.980833    35Ap     1.044953    36Ap     1.138728  
      37Ap     1.163295    38Ap     1.289239    39Ap     1.338798  
      14App    1.583778    40Ap     1.644981    41Ap     1.718404  
      42Ap     1.742913    43Ap     1.795177    44Ap     1.806794  
      45Ap     1.833152    46Ap     1.916018    47Ap     2.001888  
      15App    2.003531    16App    2.094665    17App    2.116233  
      48Ap     2.116979    49Ap     2.150184    18App    2.209716  
      50Ap     2.234882    19App    2.244446    51Ap     2.267466  
      20App    2.278554    52Ap     2.326059    21App    2.337041  
      53Ap     2.385876    54Ap     2.409295    55Ap     2.413990  
      22App    2.449822    56Ap     2.488428    23App    2.511966  
      57Ap     2.638312    58Ap     2.689041    59Ap     2.709637  
      24App    2.742949    60Ap     2.765724    61Ap     2.894878  
      25App    2.901264    26App    2.911239    62Ap     2.985585  
      63Ap     3.015188    64Ap     3.098063    27App    3.177456  
      65Ap     3.181377    66Ap     3.210015    67Ap     3.271569  
      68Ap     3.304860    69Ap     3.409204    70Ap     3.486847  
      28App    3.507935    71Ap     3.556299    72Ap     3.636752  
      73Ap     3.938593    29App    3.969036    30App    3.990860  
      31App    4.051679    32App    4.096760    33App    4.127989  
      34App    4.160996    35App    4.274299    74Ap     4.300804  
      75Ap     4.326037    36App    4.401159    76Ap     4.410716  
      37App    4.428917    77Ap     4.487841    78Ap     4.654755  
      79Ap     4.808737    80Ap     4.918819    81Ap     5.037207  
      82Ap     5.081088    38App    5.231136    83Ap     5.260978  
      84Ap     5.457138    85Ap     5.877949    86Ap     6.229786  
      87Ap     6.252248    88Ap     6.348532    89Ap     6.383622  
      39App   19.430144    90Ap    19.430151    91Ap    19.430535  
      92Ap    19.488520    93Ap    19.727060    94Ap    26.723855  
      95Ap    26.864506    96Ap    26.961227    97Ap    56.640976  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72479832031615

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3795479258477599
    Two-Electron Energy =                 228.6547496055316344
    Total Energy =                       -296.7247983203161539


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.229154658980     2.090321945306     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13658  B =      0.00233  C =      0.00229 [cm^-1]
  Rotational constants: A =   4094.68970  B =     69.75629  C =     68.61863 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5447707271E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72926911711329   -2.96729e+02   1.28511e-03 
   @DF-RHF iter   1:  -296.74258600096454   -1.33169e-02   1.74040e-04 
   @DF-RHF iter   2:  -296.74378946367125   -1.20346e-03   5.35005e-05 DIIS
   @DF-RHF iter   3:  -296.74394894652858   -1.59483e-04   9.10328e-06 DIIS
   @DF-RHF iter   4:  -296.74395151581274   -2.56928e-06   2.82947e-06 DIIS
   @DF-RHF iter   5:  -296.74395167660384   -1.60791e-07   1.96919e-07 DIIS
   @DF-RHF iter   6:  -296.74395167955043   -2.94659e-09   3.45487e-08 DIIS
   @DF-RHF iter   7:  -296.74395167959034   -3.99041e-11   1.47458e-08 DIIS
   @DF-RHF iter   8:  -296.74395167959511   -4.77485e-12   4.48211e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465753     2Ap    -5.313935     3Ap    -5.313934  
       1App   -5.313934     4Ap    -2.007834     5Ap    -2.007833  
       2App   -2.007832     6Ap    -2.007830     3App   -2.007830  
       7Ap    -0.608537     8Ap    -0.126844     4App   -0.126844  
       9Ap    -0.126841  

    Virtual:                                                              

      10Ap     0.099682    11Ap     0.130436    12Ap     0.152195  
      13Ap     0.179472     5App    0.181000    14Ap     0.186565  
       6App    0.188033    15Ap     0.191471    16Ap     0.201590  
      17Ap     0.209898    18Ap     0.231903     7App    0.240971  
      19Ap     0.255784     8App    0.262312    20Ap     0.263115  
      21Ap     0.277309    22Ap     0.291428    23Ap     0.292150  
       9App    0.309121    10App    0.313285    24Ap     0.317591  
      25Ap     0.334202    11App    0.339724    26Ap     0.340278  
      27Ap     0.344021    12App    0.344534    28Ap     0.351181  
      29Ap     0.356506    30Ap     0.363766    13App    0.371863  
      31Ap     0.386674    32Ap     0.392061    14App    0.396558  
      15App    0.406427    33Ap     0.407577    34Ap     0.424979  
      16App    0.427841    35Ap     0.435491    36Ap     0.452053  
      37Ap     0.465894    17App    0.465965    38Ap     0.467233  
      39Ap     0.475741    18App    0.493958    40Ap     0.502969  
      19App    0.517582    41Ap     0.518170    42Ap     0.529321  
      43Ap     0.538038    20App    0.539249    44Ap     0.542441  
      21App    0.542880    22App    0.554821    45Ap     0.555272  
      46Ap     0.567272    47Ap     0.580159    48Ap     0.591227  
      49Ap     0.614779    50Ap     0.621535    23App    0.630154  
      51Ap     0.633780    52Ap     0.646606    24App    0.648199  
      53Ap     0.662528    54Ap     0.670618    25App    0.696145  
      55Ap     0.696761    26App    0.700103    56Ap     0.713812  
      27App    0.715361    57Ap     0.718738    28App    0.720757  
      29App    0.723726    58Ap     0.726651    59Ap     0.741869  
      30App    0.743914    60Ap     0.754032    31App    0.769742  
      61Ap     0.769766    62Ap     0.775605    63Ap     0.795455  
      64Ap     0.803716    65Ap     0.822753    66Ap     0.841020  
      32App    0.845511    67Ap     0.857564    68Ap     0.858521  
      33App    0.882435    69Ap     0.887690    34App    0.898592  
      70Ap     0.942276    71Ap     0.946300    72Ap     0.956816  
      35App    0.970972    73Ap     0.986742    74Ap     1.010515  
      75Ap     1.025696    76Ap     1.067226    77Ap     1.077001  
      78Ap     1.099320    36App    1.111932    79Ap     1.169415  
      80Ap     1.215450    81Ap     1.285544    37App    1.303398  
      82Ap     1.329176    38App    1.363526    83Ap     1.367327  
      84Ap     1.386185    39App    1.386278    85Ap     1.386278  
      40App    1.386279    41App    1.386287    86Ap     1.386321  
      87Ap     1.386724    88Ap     1.390608    42App    1.394908  
      89Ap     1.409978    43App    1.439550    90Ap     1.439719  
      91Ap     1.442832    44App    1.466038    92Ap     1.467632  
      45App    1.475981    93Ap     1.491218    94Ap     1.500178  
      46App    1.506283    95Ap     1.551560    96Ap     1.553872  
      47App    1.563760    97Ap     1.573715    48App    1.593802  
      98Ap     1.603004    99Ap     1.617138   100Ap     1.628959  
      49App    1.631714    50App    1.654262   101Ap     1.663824  
     102Ap     1.668791   103Ap     1.680198    51App    1.686030  
     104Ap     1.689501    52App    1.694700   105Ap     1.697699  
     106Ap     1.717757   107Ap     1.729804    53App    1.730605  
     108Ap     1.756098    54App    1.776166   109Ap     1.789801  
     110Ap     1.805766   111Ap     1.828574   112Ap     1.857246  
      55App    1.867728   113Ap     1.868723   114Ap     1.884067  
      56App    1.912100   115Ap     1.918769    57App    2.002151  
     116Ap     2.005694    58App    2.026949   117Ap     2.027156  
      59App    2.029961   118Ap     2.037091   119Ap     2.051042  
     120Ap     2.057873   121Ap     2.120550    60App    2.136090  
     122Ap     2.137841   123Ap     2.197715    61App    2.200850  
     124Ap     2.229954    62App    2.236456   125Ap     2.348461  
     126Ap     2.374638    63App    2.438148   127Ap     2.440846  
      64App    2.451252   128Ap     2.475307   129Ap     2.530645  
     130Ap     2.560501   131Ap     2.575080    65App    2.658365  
     132Ap     2.669404    66App    2.740318   133Ap     2.765140  
     134Ap     2.844707   135Ap     2.923288   136Ap     2.949104  
     137Ap     3.109398   138Ap     3.156998   139Ap     3.169053  
     140Ap     3.285708   141Ap     3.310827   142Ap     3.517953  
     143Ap     3.567738    67App    3.695559   144Ap     3.715361  
      68App    3.748207   145Ap     3.748207    69App    3.748207  
     146Ap     3.748209    70App    3.748212   147Ap     3.748240  
     148Ap     3.748580    71App    3.771241    72App    3.814739  
      73App    3.885484   149Ap     3.902535    74App    3.908266  
      75App    3.925151    76App    3.943602   150Ap     3.966962  
      77App    3.988936   151Ap     4.003300   152Ap     4.082994  
      78App    4.084409    79App    4.093747   153Ap     4.111168  
     154Ap     4.123469   155Ap     4.185042   156Ap     4.207516  
      80App    4.242481   157Ap     4.258982   158Ap     4.288834  
      81App    4.302547   159Ap     4.308562   160Ap     4.374455  
      82App    4.383251    83App    4.424756   161Ap     4.430737  
      84App    4.452462   162Ap     4.469546   163Ap     4.507998  
      85App    4.541421   164Ap     4.545442   165Ap     4.605166  
     166Ap     4.636244    86App    4.648704    87App    4.655839  
     167Ap     4.658032    88App    4.681198   168Ap     4.700828  
      89App    4.713980   169Ap     4.726514    90App    4.746641  
      91App    4.757382   170Ap     4.766736   171Ap     4.784614  
     172Ap     4.803891   173Ap     4.840863    92App    4.845418  
     174Ap     4.851247    93App    4.854200    94App    4.885937  
      95App    4.895647   175Ap     4.900317    96App    4.913727  
     176Ap     4.913768   177Ap     4.918144    97App    4.935445  
     178Ap     4.936132    98App    4.936903   179Ap     4.949006  
      99App    4.975503   180Ap     4.988430   181Ap     5.022203  
     182Ap     5.035735   183Ap     5.067714   100App    5.078945  
     184Ap     5.085963   101App    5.104639   185Ap     5.148021  
     186Ap     5.172146   102App    5.180783   187Ap     5.240325  
     188Ap     5.244057   103App    5.290489   189Ap     5.294496  
     190Ap     5.330668   191Ap     5.371224   192Ap     5.443311  
     193Ap     5.466778   194Ap     5.498471   104App    5.501646  
     195Ap     5.546067   196Ap     5.565347   197Ap     5.615100  
     198Ap     5.686769   199Ap     5.792023   200Ap     5.842436  
     201Ap     5.866897   202Ap     5.920887   203Ap     5.939370  
     105App    5.987817   204Ap     6.071712   106App    6.101038  
     205Ap     6.212429   206Ap     6.221322   107App    6.243142  
     108App    6.326306   207Ap     6.362248   109App    6.382194  
     110App    6.460670   208Ap     6.482437   111App    6.487572  
     112App    6.524786   209Ap     6.562252   113App    6.609327  
     210Ap     6.632135   114App    6.766245   211Ap     6.771293  
     115App    6.804347   212Ap     6.805906   213Ap     6.944858  
     214Ap     6.985373   116App    7.073318   215Ap     7.128449  
     216Ap     7.146563   117App    7.213547   118App    7.307038  
     217Ap     7.315477   119App    7.350444   120App    7.393683  
     121App    7.426500   122App    7.431785   218Ap     7.469349  
     123App    7.528481   124App    7.576045   219Ap     7.605140  
     220Ap     7.682786   125App    7.760799   221Ap     7.847027  
     126App    7.911856   222Ap     7.934000   223Ap     7.969657  
     224Ap     8.064240   225Ap     8.110794   226Ap     8.181280  
     227Ap     8.343812   228Ap     8.383989   229Ap     8.692382  
     230Ap     8.733216   231Ap     8.836678   232Ap     8.864488  
     233Ap     8.941440   234Ap     9.444204   235Ap     9.473918  
     236Ap     9.521751   237Ap     9.595432   238Ap     9.816340  
     239Ap     9.845305   240Ap    11.495509   241Ap    11.680362  
     242Ap    14.951413   243Ap    14.996287   244Ap    15.355028  
     127App   35.494127   245Ap    35.495053   246Ap    35.507456  
     247Ap    43.704613   248Ap    67.380293   249Ap    67.573344  
     250Ap    94.697669   251Ap    94.772226   252Ap    95.233878  
     253Ap   118.940008  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74395167959511

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6163390786374521
    Two-Electron Energy =                 227.8723873990423385
    Total Energy =                       -296.7439516795951135



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:   341.5281      Y:    98.7534      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -355.1918      Y:  -102.7042      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.6638      Y:    -3.9508      Z:     0.0000     Total:    14.2235

  Dipole Moment: [D]
     X:   -34.7299      Y:   -10.0420      Z:     0.0000     Total:    36.1525


*** tstop() called on g5 at Tue Mar 12 16:18:10 2019
Module time:
	user time   =      53.93 seconds =       0.90 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    8084.52 seconds =     134.74 minutes
	system time =     134.75 seconds =       2.25 minutes
	total time  =       2860 seconds =      47.67 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:18:10 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7439516795951135 [Eh]
	 Singles Energy            =      -0.0000000000000216 [Eh]
	 Same-Spin Energy          =      -0.2115097620045659 [Eh]
	 Opposite-Spin Energy      =      -0.3798459581886298 [Eh]
	 Correlation Energy        =      -0.5913557201932174 [Eh]
	 Total Energy              =    -297.3353073997883484 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705032540015220 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4558151498263557 [Eh]
	 SCS Correlation Energy    =      -0.5263184038278993 [Eh]
	 SCS Total Energy          =    -297.2702700834229859 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:18:14 2019
Module time:
	user time   =      12.34 seconds =       0.21 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8096.86 seconds =     134.95 minutes
	system time =     135.19 seconds =       2.25 minutes
	total time  =       2864 seconds =      47.73 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33530739978835)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:18:14 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.229154658980     2.090321945306     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13658  B =      0.00233  C =      0.00229 [cm^-1]
  Rotational constants: A =   4094.68970  B =     69.75629  C =     68.61863 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798526096E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127081132607   -2.41091e+02   8.41040e-02 
   @DF-RHF iter   1:  -243.22959482686076   -2.13832e+00   1.03470e-02 
   @DF-RHF iter   2:  -243.36106721080381   -1.31472e-01   4.24447e-03 DIIS
   @DF-RHF iter   3:  -243.38496525410238   -2.38980e-02   1.01176e-03 DIIS
   @DF-RHF iter   4:  -243.38723333070027   -2.26808e-03   2.53964e-04 DIIS
   @DF-RHF iter   5:  -243.38738349206906   -1.50161e-04   9.31427e-05 DIIS
   @DF-RHF iter   6:  -243.38740846266708   -2.49706e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38740971295405   -1.25029e-06   5.96246e-06 DIIS
   @DF-RHF iter   8:  -243.38740980161856   -8.86645e-08   1.58545e-06 DIIS
   @DF-RHF iter   9:  -243.38740980826617   -6.64761e-09   4.45978e-07 DIIS
   @DF-RHF iter  10:  -243.38740980884870   -5.82531e-10   1.54554e-07 DIIS
   @DF-RHF iter  11:  -243.38740980891453   -6.58247e-11   4.43410e-08 DIIS
   @DF-RHF iter  12:  -243.38740980892135   -6.82121e-12   1.71310e-08 DIIS
   @DF-RHF iter  13:  -243.38740980892220   -8.52651e-13   5.94657e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.013824     5App    0.006777    18Ap     0.022938  
      19Ap     0.028721    20Ap     0.054278    21Ap     0.079184  
      22Ap     0.092111    23Ap     0.115178     6App    0.116607  
      24Ap     0.120992    25Ap     0.181939    26Ap     0.183689  
      27Ap     0.185551     7App    0.185591    28Ap     0.222542  
      29Ap     0.313922    30Ap     0.324547    31Ap     0.368678  
       8App    0.470427    32Ap     0.496676    33Ap     0.519150  
       9App    0.533818    34Ap     0.545032    35Ap     0.564726  
      36Ap     0.574481    37Ap     0.696919    38Ap     0.701326  
      10App    0.723508    39Ap     0.724388    40Ap     0.742660  
      41Ap     0.775867    42Ap     0.787604    11App    0.817742  
      12App    0.839295    43Ap     0.860540    44Ap     0.884486  
      45Ap     0.909168    13App    0.927060    46Ap     0.934857  
      47Ap     0.945467    48Ap     1.002749    49Ap     1.003115  
      14App    1.003199    15App    1.004206    50Ap     1.004207  
      51Ap     1.099538    52Ap     1.104386    53Ap     1.105318  
      16App    1.105400    54Ap     1.119294    55Ap     1.194984  
      17App    1.219654    18App    1.288362    56Ap     1.296545  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404412    58Ap     1.433813    59Ap     1.514932  
      22App    1.618360    23App    1.666594    60Ap     1.743718  
      61Ap     1.785070    24App    1.849555    62Ap     1.882320  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975871    66Ap     2.000927  
      67Ap     2.012882    27App    2.066012    68Ap     2.093270  
      69Ap     2.106238    70Ap     2.164324    71Ap     2.269370  
      72Ap     2.330404    73Ap     2.414494    28App    2.423634  
      74Ap     2.430789    75Ap     2.500144    76Ap     2.561432  
      29App    2.595255    77Ap     2.629549    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801478  
      33App    2.927552    34App    2.972886    79Ap     3.067574  
      35App    3.115648    80Ap     3.138221    81Ap     3.164564  
      82Ap     3.182219    83Ap     3.257423    84Ap     3.337771  
      85Ap     3.386078    86Ap     3.419361    87Ap     3.808492  
      88Ap     3.872617    89Ap     7.754440    90Ap     7.754683  
      36App    7.754701    91Ap     9.169869    92Ap    10.186368  
      93Ap    10.186434    37App   10.186449    38App   10.186644  
      94Ap    10.186644    95Ap    53.969166    39App   53.969181  
      96Ap    53.969599    97Ap   128.353118  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740980892220

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388061717943401
    Two-Electron Energy =                 266.1083644785447859
    Total Energy =                       -243.3874098089222002


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.229154658980     2.090321945306     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13658  B =      0.00233  C =      0.00229 [cm^-1]
  Rotational constants: A =   4094.68970  B =     69.75629  C =     68.61863 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5447707271E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52226169073279   -2.43522e+02   1.33516e-02 
   @DF-RHF iter   1:  -243.66289392735399   -1.40632e-01   4.22325e-04 
   @DF-RHF iter   2:  -243.66382963748114   -9.35710e-04   7.48236e-05 DIIS
   @DF-RHF iter   3:  -243.66389331412239   -6.36766e-05   2.75775e-05 DIIS
   @DF-RHF iter   4:  -243.66390277684991   -9.46273e-06   7.09485e-06 DIIS
   @DF-RHF iter   5:  -243.66390373845653   -9.61607e-07   1.83253e-06 DIIS
   @DF-RHF iter   6:  -243.66390379022769   -5.17712e-08   6.80351e-07 DIIS
   @DF-RHF iter   7:  -243.66390379893704   -8.70935e-09   1.35959e-07 DIIS
   @DF-RHF iter   8:  -243.66390379928049   -3.43448e-10   5.52830e-08 DIIS
   @DF-RHF iter   9:  -243.66390379933875   -5.82645e-11   1.33697e-08 DIIS
   @DF-RHF iter  10:  -243.66390379934393   -5.17275e-12   5.25726e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787252  
       4Ap   -11.595720     5Ap   -11.440112     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745548    16Ap    -0.727185  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084566    18Ap    -0.058353    19Ap    -0.049640  
      20Ap    -0.027231     5App   -0.023519    21Ap    -0.020878  
       6App   -0.012355    22Ap    -0.009477    23Ap    -0.006447  
      24Ap    -0.003200    25Ap     0.012971     7App    0.017233  
      26Ap     0.038258     8App    0.047515    27Ap     0.048132  
      28Ap     0.059770     9App    0.060929    29Ap     0.074490  
      10App    0.077410    30Ap     0.096755    31Ap     0.102005  
      11App    0.112050    32Ap     0.115133    33Ap     0.122661  
      12App    0.123737    13App    0.128928    34Ap     0.128991  
      35Ap     0.130629    14App    0.144264    36Ap     0.146542  
      37Ap     0.151739    15App    0.152145    38Ap     0.160675  
      39Ap     0.163394    40Ap     0.168845    41Ap     0.175802  
      16App    0.176425    17App    0.187724    42Ap     0.203331  
      43Ap     0.206871    44Ap     0.218102    45Ap     0.221371  
      18App    0.222511    46Ap     0.232973    47Ap     0.239259  
      48Ap     0.253807    19App    0.254769    49Ap     0.269963  
      20App    0.270951    50Ap     0.274379    51Ap     0.293145  
      21App    0.303701    52Ap     0.304759    53Ap     0.315371  
      54Ap     0.320194    55Ap     0.328184    22App    0.329061  
      23App    0.335358    56Ap     0.343804    57Ap     0.357953  
      58Ap     0.373105    59Ap     0.374938    24App    0.377690  
      60Ap     0.397673    25App    0.405166    61Ap     0.406443  
      62Ap     0.416341    63Ap     0.424880    64Ap     0.428909  
      26App    0.439842    65Ap     0.442979    66Ap     0.457102  
      27App    0.470502    67Ap     0.481160    28App    0.509624  
      68Ap     0.514278    69Ap     0.525099    29App    0.537351  
      70Ap     0.557065    30App    0.557766    71Ap     0.568070  
      31App    0.602772    72Ap     0.604862    32App    0.608841  
      73Ap     0.617648    74Ap     0.618844    75Ap     0.635520  
      33App    0.635647    34App    0.638152    76Ap     0.639204  
      77Ap     0.651128    35App    0.652061    78Ap     0.660442  
      79Ap     0.687821    80Ap     0.702646    81Ap     0.712369  
      36App    0.737627    82Ap     0.745806    83Ap     0.755530  
      37App    0.758461    84Ap     0.767281    38App    0.784684  
      85Ap     0.784751    86Ap     0.805013    87Ap     0.809337  
      88Ap     0.839110    89Ap     0.862820    90Ap     0.878537  
      91Ap     0.915475    39App    0.927047    92Ap     0.939161  
      93Ap     0.952668    40App    0.961016    94Ap     0.973756  
      41App    0.980136    95Ap     1.001049    96Ap     1.013500  
      97Ap     1.030343    42App    1.054818    43App    1.065195  
      98Ap     1.065476    44App    1.088763    99Ap     1.100286  
      45App    1.110677   100Ap     1.122949   101Ap     1.135712  
      46App    1.164565   102Ap     1.171929   103Ap     1.197611  
      47App    1.204335   104Ap     1.221458    48App    1.238453  
     105Ap     1.281312    49App    1.284287   106Ap     1.298261  
     107Ap     1.336090   108Ap     1.365011    50App    1.365759  
     109Ap     1.377271   110Ap     1.404872   111Ap     1.434784  
     112Ap     1.458473   113Ap     1.489782    51App    1.504030  
     114Ap     1.513348    52App    1.548355   115Ap     1.567654  
     116Ap     1.597543   117Ap     1.618404   118Ap     1.632408  
      53App    1.639401   119Ap     1.665186    54App    1.677064  
      55App    1.712946   120Ap     1.731035   121Ap     1.843711  
      56App    1.849711    57App    1.883283   122Ap     1.884471  
      58App    1.890845   123Ap     1.894792    59App    1.896174  
     124Ap     1.896186    60App    1.896586   125Ap     1.896588  
      61App    1.897293   126Ap     1.897293   127Ap     1.903871  
     128Ap     1.929289   129Ap     1.942618    62App    1.978310  
     130Ap     1.984953   131Ap     1.989969   132Ap     2.000713  
     133Ap     2.037002   134Ap     2.101218    63App    2.174421  
      64App    2.230224   135Ap     2.230381    65App    2.232078  
     136Ap     2.235121   137Ap     2.240970   138Ap     2.254790  
     139Ap     2.294995   140Ap     2.383084   141Ap     2.405292  
     142Ap     2.442884   143Ap     2.527642    66App    2.546192  
      67App    2.601456   144Ap     2.621982    68App    2.688944  
     145Ap     2.738738   146Ap     2.797218   147Ap     2.823495  
     148Ap     2.874642    69App    2.883660   149Ap     2.902726  
     150Ap     2.926054   151Ap     2.972429    70App    2.991845  
      71App    3.001666   152Ap     3.027985   153Ap     3.042249  
     154Ap     3.054227    72App    3.064164    73App    3.137943  
     155Ap     3.156508    74App    3.157882    75App    3.185905  
     156Ap     3.202074   157Ap     3.232737   158Ap     3.268058  
     159Ap     3.279459    76App    3.281061   160Ap     3.283557  
      77App    3.294145    78App    3.299015    79App    3.325413  
     161Ap     3.329612    80App    3.351009   162Ap     3.360946  
     163Ap     3.415773   164Ap     3.425723   165Ap     3.462592  
      81App    3.486641    82App    3.521527   166Ap     3.546465  
     167Ap     3.564713   168Ap     3.586286    83App    3.589552  
      84App    3.628889   169Ap     3.637578    85App    3.657098  
     170Ap     3.662654   171Ap     3.691794    86App    3.735185  
     172Ap     3.742457   173Ap     3.798643    87App    3.822358  
     174Ap     3.875884    88App    3.901451   175Ap     3.929321  
      89App    3.932197   176Ap     3.942329    90App    4.017986  
     177Ap     4.031668    91App    4.042436   178Ap     4.049821  
     179Ap     4.090233   180Ap     4.104766    92App    4.124328  
     181Ap     4.127300    93App    4.179268   182Ap     4.204164  
      94App    4.206245    95App    4.215093   183Ap     4.221606  
     184Ap     4.233886    96App    4.238957   185Ap     4.270485  
      97App    4.287586   186Ap     4.307276    98App    4.344178  
     187Ap     4.355194    99App    4.386717   188Ap     4.427509  
     189Ap     4.429875   100App    4.453874   190Ap     4.464185  
     191Ap     4.504105   192Ap     4.529941   193Ap     4.560893  
     194Ap     4.576646   195Ap     4.603446   196Ap     4.626036  
     101App    4.670780   197Ap     4.711832   198Ap     4.820850  
     199Ap     4.867295   200Ap     4.917027   201Ap     4.939359  
     202Ap     4.943329   102App    4.962914   103App    4.980843  
     203Ap     4.990749   104App    5.013975   204Ap     5.026446  
     105App    5.039936   106App    5.072704   205Ap     5.108946  
     107App    5.141807   108App    5.201883   206Ap     5.242316  
     109App    5.270686   207Ap     5.270851   208Ap     5.333552  
     209Ap     5.384363   110App    5.392893   111App    5.398954  
     210Ap     5.455705   211Ap     5.495496   112App    5.515798  
     212Ap     5.554630   213Ap     5.565623   113App    5.571020  
     114App    5.610150   214Ap     5.632369   215Ap     5.672175  
     115App    5.744053   216Ap     5.772823   116App    5.794951  
     217Ap     5.818126   117App    5.850769   118App    5.866591  
     218Ap     5.883955   219Ap     5.940193   220Ap     5.985563  
     119App    6.012844   221Ap     6.032852   120App    6.085129  
     222Ap     6.104955   223Ap     6.147642   224Ap     6.168970  
     225Ap     6.315136   226Ap     6.441181   227Ap     6.598090  
     228Ap     6.734419   229Ap     6.812522   230Ap     6.968631  
     231Ap     7.046386   232Ap     7.122944   233Ap     7.160247  
     234Ap     7.318388   121App   10.058342   235Ap    10.059600  
     236Ap    10.076042   237Ap    10.120123   122App   10.120124  
     238Ap    10.120216   123App   10.120218   239Ap    10.120332  
     124App   10.120383   240Ap    10.120383   125App   12.596907  
     241Ap    12.597077   126App   12.598881   242Ap    12.604479  
     243Ap    12.618283   244Ap    16.907115   245Ap    24.411397  
     246Ap    24.733742   247Ap    34.009842   248Ap    34.068142  
     249Ap    34.515008   127App   84.050120   250Ap    84.051196  
     251Ap    84.065680   252Ap    88.078916   253Ap   288.895946  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390379934393

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988707863345780
    Two-Electron Energy =                 266.3919351026632967
    Total Energy =                       -243.6639037993439274



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:18:37 2019
Module time:
	user time   =      57.65 seconds =       0.96 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =         23 seconds =       0.38 minutes
Total time:
	user time   =    8154.54 seconds =     135.91 minutes
	system time =     135.89 seconds =       2.26 minutes
	total time  =       2887 seconds =      48.12 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:18:37 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639037993439274 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392650284336946 [Eh]
	 Opposite-Spin Energy      =      -0.8066745707695925 [Eh]
	 Correlation Energy        =      -1.0459395992033973 [Eh]
	 Total Energy              =    -244.7098433985473207 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797550094778982 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680094849235109 [Eh]
	 SCS Correlation Energy    =      -1.0477644944015192 [Eh]
	 SCS Total Energy          =    -244.7116682937454470 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:18:41 2019
Module time:
	user time   =      13.11 seconds =       0.22 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8167.65 seconds =     136.13 minutes
	system time =     136.40 seconds =       2.27 minutes
	total time  =       2891 seconds =      48.18 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70984339854732)

   ==> 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 g5
*** at Tue Mar 12 16:18:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.229154658980     2.090321945306     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13658  B =      0.00233  C =      0.00229 [cm^-1]
  Rotational constants: A =   4094.68970  B =     69.75629  C =     68.61863 [MHz]
  Nuclear repulsion =  264.442058661869055

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798526096E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41591556014248   -2.88416e+02   2.45875e-01 
   @DF-RHF iter   1:  -417.15034509424009   -1.28734e+02   2.47049e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -409.41200692972467    7.73834e+00   2.07007e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.14966088978520   -9.47377e+01   1.16555e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -430.06132507714648    7.40883e+01   8.86919e-02 DIIS
   @DF-RHF iter   5:  -389.95383961366610    4.01075e+01   1.52395e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -390.46126264883270   -5.07423e-01   1.49653e-01 DIIS
   @DF-RHF iter   7:  -497.56931182161378   -1.07108e+02   9.79499e-02 DIIS
   @DF-RHF iter   8:  -499.19031413793584   -1.62100e+00   9.31072e-02 DIIS
   @DF-RHF iter   9:  -499.51857831693286   -3.28264e-01   9.32638e-02 DIIS
   @DF-RHF iter  10:  -516.61231784977906   -1.70937e+01   7.87621e-02 DIIS
   @DF-RHF iter  11:  -518.31226635660801   -1.69995e+00   7.10875e-02 DIIS
   @DF-RHF iter  12:  -519.00172774971190   -6.89461e-01   6.97270e-02 DIIS
   @DF-RHF iter  13:  -521.04501410191278   -2.04329e+00   5.93265e-02 DIIS
   @DF-RHF iter  14:  -540.02941550139781   -1.89844e+01   9.43294e-03 DIIS
   @DF-RHF iter  15:  -536.46810167129968    3.56131e+00   2.01380e-02 DIIS
   @DF-RHF iter  16:  -540.16820270636151   -3.70010e+00   3.28138e-03 DIIS
   @DF-RHF iter  17:  -540.18159287066874   -1.33902e-02   1.46601e-03 DIIS
   @DF-RHF iter  18:  -540.18479303113963   -3.20016e-03   8.03612e-04 DIIS
   @DF-RHF iter  19:  -540.18553429629230   -7.41265e-04   5.60750e-04 DIIS
   @DF-RHF iter  20:  -540.18596795336271   -4.33657e-04   2.96130e-04 DIIS
   @DF-RHF iter  21:  -540.18612671839298   -1.58765e-04   9.87794e-05 DIIS
   @DF-RHF iter  22:  -540.18614887059414   -2.21522e-05   2.58131e-05 DIIS
   @DF-RHF iter  23:  -540.18615068863699   -1.81804e-06   6.90684e-06 DIIS
   @DF-RHF iter  24:  -540.18615081376697   -1.25130e-07   2.37044e-06 DIIS
   @DF-RHF iter  25:  -540.18615082643578   -1.26688e-08   4.19337e-07 DIIS
   @DF-RHF iter  26:  -540.18615082720953   -7.73753e-10   1.64925e-07 DIIS
   @DF-RHF iter  27:  -540.18615082728991   -8.03766e-11   3.99312e-08 DIIS
   @DF-RHF iter  28:  -540.18615082729434   -4.43379e-12   1.41383e-08 DIIS
   @DF-RHF iter  29:  -540.18615082729411    2.27374e-13   2.92341e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.727369     2Ap   -15.719124     3Ap   -15.715540  
       4Ap   -11.529291     5Ap   -11.381667     6Ap    -7.506991  
       7Ap    -5.355528     8Ap    -5.355296     1App   -5.355280  
       9Ap    -2.049044    10Ap    -2.048968     2App   -2.048952  
       3App   -2.048716    11Ap    -2.048716    12Ap    -1.453857  
      13Ap    -1.318160    14Ap    -1.304030    15Ap    -1.067164  
      16Ap    -0.967544    17Ap    -0.908013    18Ap    -0.868496  
      19Ap    -0.795604    20Ap    -0.788141     4App   -0.757944  
      21Ap    -0.731177     5App   -0.678975    22Ap    -0.661084  
      23Ap    -0.654601     6App   -0.553873     7App   -0.522055  
      24Ap    -0.177422    25Ap    -0.175675     8App   -0.175549  

    Virtual:                                                              

      26Ap     0.057382     9App    0.077656    27Ap     0.091348  
      28Ap     0.106197    29Ap     0.129878    30Ap     0.147545  
      10App    0.177977    31Ap     0.181060    32Ap     0.194378  
      33Ap     0.253862    34Ap     0.292576    35Ap     0.386628  
      36Ap     0.395057    37Ap     0.438737    11App    0.537602  
      38Ap     0.566066    39Ap     0.587547    40Ap     0.595590  
      12App    0.604030    41Ap     0.615996    42Ap     0.633729  
      43Ap     0.653915    44Ap     0.749062    45Ap     0.751863  
      13App    0.752107    46Ap     0.761302    47Ap     0.770141  
      14App    0.787588    48Ap     0.795611    49Ap     0.809530  
      50Ap     0.818420    51Ap     0.818784    15App    0.818869  
      16App    0.819835    52Ap     0.819835    53Ap     0.842140  
      54Ap     0.867238    17App    0.887065    18App    0.912514  
      55Ap     0.933744    56Ap     0.955960    19App    0.998902  
      57Ap     1.009039    58Ap     1.012213    59Ap     1.171426  
      60Ap     1.188466    61Ap     1.266982    20App    1.288184  
      21App    1.358195    62Ap     1.368492    22App    1.373716  
      23App    1.449983    24App    1.470095    63Ap     1.477283  
      64Ap     1.503642    65Ap     1.583391    25App    1.682805  
      26App    1.736711    66Ap     1.813618    67Ap     1.858712  
      27App    1.917722    68Ap     1.950100    28App    1.960037  
      69Ap     1.996277    29App    2.012353    70Ap     2.021979  
      71Ap     2.045815    72Ap     2.075158    73Ap     2.080857  
      30App    2.134337    74Ap     2.165677    75Ap     2.177614  
      76Ap     2.234429    77Ap     2.340902    78Ap     2.400549  
      31App    2.491594    79Ap     2.492049    80Ap     2.496356  
      81Ap     2.569338    82Ap     2.632242    32App    2.667850  
      83Ap     2.700002    33App    2.724535    34App    2.756314  
      35App    2.848654    84Ap     2.868324    36App    2.997476  
      37App    3.044947    85Ap     3.135799    38App    3.182557  
      86Ap     3.206728    87Ap     3.235607    88Ap     3.256396  
      89Ap     3.328176    90Ap     3.411923    91Ap     3.457092  
      92Ap     3.490051    93Ap     3.881979    94Ap     3.943391  
      95Ap    19.355928    39App   19.355984    96Ap    19.356051  
      97Ap    56.566682  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.18615082729411

   => Energetics <=

    Nuclear Repulsion Energy =            264.4420586618690550
    One-Electron Energy =               -1372.3567225328672521
    Two-Electron Energy =                 567.7285130437039697
    Total Energy =                       -540.1861508272941137


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.229154658980     2.090321945306     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13658  B =      0.00233  C =      0.00229 [cm^-1]
  Rotational constants: A =   4094.68970  B =     69.75629  C =     68.61863 [MHz]
  Nuclear repulsion =  264.442058661869055

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5447707271E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.32544825093726   -5.40325e+02   1.34136e-02 
   @DF-RHF iter   1:  -540.48016801793062   -1.54720e-01   4.59531e-04 
   @DF-RHF iter   2:  -540.48238090083203   -2.21288e-03   9.46770e-05 DIIS
   @DF-RHF iter   3:  -540.48260379799740   -2.22897e-04   3.60053e-05 DIIS
   @DF-RHF iter   4:  -540.48263174299973   -2.79450e-05   1.11001e-05 DIIS
   @DF-RHF iter   5:  -540.48263639641641   -4.65342e-06   2.56254e-06 DIIS
   @DF-RHF iter   6:  -540.48263662985596   -2.33440e-07   1.08198e-06 DIIS
   @DF-RHF iter   7:  -540.48263668461584   -5.47599e-08   2.48069e-07 DIIS
   @DF-RHF iter   8:  -540.48263668903439   -4.41855e-09   1.07389e-07 DIIS
   @DF-RHF iter   9:  -540.48263668952291   -4.88512e-10   2.21654e-08 DIIS
   @DF-RHF iter  10:  -540.48263668954417   -2.12594e-11   8.36530e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.721378     2Ap   -15.715147     3Ap   -15.709346  
       4Ap   -11.522476     5Ap   -11.372871     6Ap    -7.541439  
       7Ap    -5.389845     8Ap    -5.389509     1App   -5.389489  
       9Ap    -2.083769    10Ap    -2.083651     2App   -2.083628  
       3App   -2.083256    11Ap    -2.083256    12Ap    -1.462158  
      13Ap    -1.327444    14Ap    -1.313883    15Ap    -1.072710  
      16Ap    -0.970152    17Ap    -0.903777    18Ap    -0.864577  
      19Ap    -0.791023    20Ap    -0.783771     4App   -0.754880  
      21Ap    -0.725954    22Ap    -0.683911     5App   -0.676135  
      23Ap    -0.658913     6App   -0.550777     7App   -0.519077  
      24Ap    -0.202842    25Ap    -0.201764     8App   -0.201673  

    Virtual:                                                              

      26Ap    -0.013186    27Ap     0.015305    28Ap     0.027855  
       9App    0.056076    29Ap     0.056594    30Ap     0.056856  
      31Ap     0.066953    10App    0.076606    32Ap     0.105541  
      11App    0.109493    33Ap     0.115565    34Ap     0.121378  
      12App    0.123540    35Ap     0.126436    13App    0.131360  
      36Ap     0.136913    37Ap     0.155209    14App    0.160955  
      38Ap     0.171014    39Ap     0.174997    15App    0.179490  
      40Ap     0.185962    41Ap     0.203006    16App    0.211471  
      42Ap     0.223026    43Ap     0.229493    44Ap     0.234586  
      45Ap     0.241312    17App    0.250781    46Ap     0.251999  
      18App    0.254626    19App    0.268120    47Ap     0.268474  
      48Ap     0.270265    49Ap     0.274477    20App    0.274884  
      50Ap     0.285167    51Ap     0.290580    21App    0.293351  
      52Ap     0.300546    53Ap     0.310709    54Ap     0.317030  
      22App    0.319630    55Ap     0.339733    56Ap     0.340990  
      23App    0.346950    57Ap     0.364812    24App    0.375625  
      58Ap     0.382065    59Ap     0.384208    25App    0.393975  
      60Ap     0.396213    61Ap     0.402201    26App    0.403749  
      62Ap     0.417347    63Ap     0.427437    64Ap     0.442463  
      65Ap     0.445266    27App    0.447686    66Ap     0.462377  
      67Ap     0.470929    28App    0.471561    29App    0.478067  
      68Ap     0.483046    69Ap     0.490404    70Ap     0.494817  
      71Ap     0.496744    72Ap     0.504263    30App    0.507541  
      73Ap     0.515043    74Ap     0.528903    31App    0.546185  
      75Ap     0.565035    32App    0.582414    76Ap     0.589702  
      77Ap     0.597673    33App    0.606396    34App    0.628142  
      78Ap     0.631539    79Ap     0.641102    80Ap     0.642528  
      35App    0.643287    36App    0.648209    81Ap     0.653261  
      82Ap     0.668729    37App    0.681021    83Ap     0.690811  
      84Ap     0.711049    38App    0.717983    85Ap     0.755762  
      86Ap     0.775540    87Ap     0.781355    39App    0.803984  
      88Ap     0.812941    89Ap     0.822122    40App    0.831246  
      90Ap     0.834896    91Ap     0.847835    41App    0.856717  
      92Ap     0.869103    93Ap     0.875797    94Ap     0.901694  
      95Ap     0.927876    96Ap     0.935558    97Ap     0.958483  
      98Ap     0.990510    42App    0.996414    99Ap     1.013570  
     100Ap     1.022733    43App    1.030362   101Ap     1.046511  
      44App    1.054662   102Ap     1.072124   103Ap     1.088301  
     104Ap     1.102079    45App    1.125182    46App    1.135451  
     105Ap     1.138972    47App    1.159698    48App    1.183819  
     106Ap     1.193938   107Ap     1.209392    49App    1.239623  
     108Ap     1.240317   109Ap     1.268212    50App    1.274130  
     110Ap     1.297199    51App    1.308902    52App    1.310396  
     111Ap     1.310426   112Ap     1.310800    53App    1.310816  
     113Ap     1.311286    54App    1.311517   114Ap     1.311518  
      55App    1.354505   115Ap     1.355135   116Ap     1.367809  
     117Ap     1.408329    56App    1.437412   118Ap     1.438023  
     119Ap     1.445701   120Ap     1.478053   121Ap     1.504578  
     122Ap     1.534204   123Ap     1.567725    57App    1.575942  
     124Ap     1.585743    58App    1.619501    59App    1.619945  
     125Ap     1.621250   126Ap     1.638046   127Ap     1.647019  
     128Ap     1.676120   129Ap     1.688424   130Ap     1.700867  
      60App    1.707213   131Ap     1.737713    61App    1.749803  
      62App    1.782630   132Ap     1.798433   133Ap     1.918097  
      63App    1.922328    64App    1.952092   134Ap     1.952685  
      65App    1.954625   135Ap     1.960925    66App    1.962340  
     136Ap     1.976219   137Ap     1.999696   138Ap     2.013537  
      67App    2.051751   139Ap     2.054192   140Ap     2.063251  
     141Ap     2.075171   142Ap     2.110199   143Ap     2.174435  
      68App    2.244614   144Ap     2.314722   145Ap     2.367934  
     146Ap     2.455842   147Ap     2.477769   148Ap     2.515742  
     149Ap     2.601287    69App    2.619364    70App    2.673688  
     150Ap     2.694462    71App    2.761061   151Ap     2.812583  
     152Ap     2.868076   153Ap     2.893038   154Ap     2.949595  
      72App    2.951022   155Ap     2.977649   156Ap     2.995080  
     157Ap     3.045897    73App    3.058974    74App    3.072743  
     158Ap     3.098790   159Ap     3.113709   160Ap     3.127427  
      75App    3.137271    76App    3.205788    77App    3.225942  
     161Ap     3.228333    78App    3.259167   162Ap     3.273044  
     163Ap     3.305823   164Ap     3.340018    79App    3.354501  
     165Ap     3.355554   166Ap     3.357088    80App    3.365951  
      81App    3.370736    82App    3.396768   167Ap     3.398747  
      83App    3.424470   168Ap     3.430312   169Ap     3.486908  
     170Ap     3.497938   171Ap     3.536012    84App    3.553083  
      85App    3.592635   172Ap     3.619859   173Ap     3.637241  
     174Ap     3.658052    86App    3.663668   175Ap     3.672316  
      87App    3.672321   176Ap     3.672566    88App    3.672570  
     177Ap     3.672884    89App    3.673010   178Ap     3.673011  
      90App    3.697911   179Ap     3.711691    91App    3.726028  
     180Ap     3.734342   181Ap     3.763307    92App    3.809382  
     182Ap     3.816403   183Ap     3.867643    93App    3.893961  
     184Ap     3.944683    94App    3.971742   185Ap     3.998759  
      95App    4.010769   186Ap     4.013411    96App    4.088244  
     187Ap     4.104556    97App    4.115235   188Ap     4.121369  
     189Ap     4.166139   190Ap     4.198389    98App    4.198658  
      99App    4.248663   191Ap     4.276144   100App    4.276219  
     101App    4.292172   192Ap     4.292800   193Ap     4.303414  
     102App    4.310655   194Ap     4.343805   103App    4.360214  
     195Ap     4.383629   104App    4.415425   196Ap     4.425440  
     105App    4.456869   197Ap     4.499624   198Ap     4.500009  
     106App    4.521831   199Ap     4.536983   200Ap     4.574097  
     201Ap     4.603098   202Ap     4.632811   203Ap     4.649914  
     204Ap     4.675072   205Ap     4.697259   107App    4.738960  
     206Ap     4.786353   207Ap     4.842593   208Ap     4.890375  
     209Ap     4.942062   210Ap     4.985646   211Ap     5.009613  
     212Ap     5.020033   108App    5.039533   109App    5.049586  
     213Ap     5.064668   110App    5.084546   214Ap     5.098067  
     111App    5.112202   112App    5.149269   215Ap     5.183678  
     113App    5.212800   114App    5.271851   216Ap     5.314330  
     217Ap     5.339048   115App    5.340420   218Ap     5.407531  
     219Ap     5.453646   116App    5.466454   117App    5.469237  
     220Ap     5.527293   221Ap     5.566857   118App    5.588665  
     222Ap     5.626371   223Ap     5.636656   119App    5.638050  
     120App    5.681562   224Ap     5.701434   225Ap     5.744538  
     121App    5.816963   226Ap     5.843382   122App    5.867431  
     227Ap     5.890931   123App    5.918720   124App    5.938594  
     228Ap     5.952606   229Ap     6.015966   230Ap     6.060199  
     125App    6.088583   231Ap     6.106184   126App    6.157596  
     232Ap     6.175894   233Ap     6.220186   234Ap     6.241402  
     235Ap     6.388912   236Ap     6.515465   237Ap     6.672181  
     238Ap     6.805978   239Ap     6.887517   240Ap     7.044526  
     241Ap     7.120462   242Ap     7.196191   243Ap     7.232416  
     244Ap     7.391999   245Ap    24.484445   246Ap    24.801210  
     247Ap    34.081216   248Ap    34.143715   249Ap    34.588387  
     127App   35.418537   250Ap    35.419452   251Ap    35.431697  
     252Ap    43.628947   253Ap   118.864325  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.48263668954417

   => Energetics <=

    Nuclear Repulsion Energy =            264.4420586618690550
    One-Electron Energy =               -1372.1804333781349214
    Two-Electron Energy =                 567.2557380267215876
    Total Energy =                       -540.4826366895441652



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:   341.5281      Y:    98.7534      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -354.5846      Y:  -101.9767      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.0566      Y:    -3.2233      Z:     0.0000     Total:    13.4486

  Dipole Moment: [D]
     X:   -33.1865      Y:    -8.1928      Z:     0.0000     Total:    34.1828


*** tstop() called on g5 at Tue Mar 12 16:19:25 2019
Module time:
	user time   =      63.78 seconds =       1.06 minutes
	system time =       0.94 seconds =       0.02 minutes
	total time  =         44 seconds =       0.73 minutes
Total time:
	user time   =    8231.46 seconds =     137.19 minutes
	system time =     137.34 seconds =       2.29 minutes
	total time  =       2935 seconds =      48.92 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:19:25 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4826366895441652 [Eh]
	 Singles Energy            =      -0.0000000000001350 [Eh]
	 Same-Spin Energy          =      -0.4509306085413494 [Eh]
	 Opposite-Spin Energy      =      -1.1867131010050216 [Eh]
	 Correlation Energy        =      -1.6376437095465060 [Eh]
	 Total Energy              =    -542.1202803990906887 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503102028471164 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4240557212060259 [Eh]
	 SCS Correlation Energy    =      -1.5743659240532772 [Eh]
	 SCS Total Energy          =    -542.0570026135974331 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:19:30 2019
Module time:
	user time   =      16.22 seconds =       0.27 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8247.68 seconds =     137.46 minutes
	system time =     137.90 seconds =       2.30 minutes
	total time  =       2940 seconds =      49.00 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.12028039909069)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045150798336        0.000000000000        0.000000000000
        2     -542.120280399091      -47.144538204946      -47.144538204946

   => 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]: 5.6   -47.144538
Molecule: Setting geometry variable R to 5.700000


   ===> 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 g5
*** at Tue Mar 12 16:19:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -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            7.328983438605     2.096171283615     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13646  B =      0.00227  C =      0.00223 [cm^-1]
  Rotational constants: A =   4091.07794  B =     67.99716  C =     66.91474 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798538813E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96599351240166   -3.09660e+01   2.37027e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -153.56997890860271   -1.22604e+02   2.68999e-01 
   @DF-RHF iter   2:  -290.16796326939766   -1.36598e+02   1.55697e-01 DIIS
   @DF-RHF iter   3:  -295.11800621913744   -4.95004e+00   3.37344e-02 DIIS
   @DF-RHF iter   4:  -296.67811095299589   -1.56010e+00   8.12384e-03 DIIS
   @DF-RHF iter   5:  -296.72211190716342   -4.40010e-02   1.63106e-03 DIIS
   @DF-RHF iter   6:  -296.72476923585197   -2.65733e-03   1.05632e-04 DIIS
   @DF-RHF iter   7:  -296.72478577547167   -1.65396e-05   1.88904e-05 DIIS
   @DF-RHF iter   8:  -296.72478612538544   -3.49914e-07   1.69301e-06 DIIS
   @DF-RHF iter   9:  -296.72478612911652   -3.73109e-09   1.72622e-07 DIIS
   @DF-RHF iter  10:  -296.72478612918576   -6.92353e-11   2.73108e-08 DIIS
   @DF-RHF iter  11:  -296.72478612918854   -2.78533e-12   2.34325e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432670     2Ap    -5.281053     3Ap    -5.281047  
       1App   -5.281047     4Ap    -1.974564     5Ap    -1.974562  
       2App   -1.974562     3App   -1.974556     6Ap    -1.974556  
       7Ap    -0.580292     4App   -0.101942     8Ap    -0.101942  
       9Ap    -0.101935  

    Virtual:                                                              

      10Ap     0.147115    11Ap     0.196759    12Ap     0.225452  
      13Ap     0.280629     5App    0.295091    14Ap     0.295239  
      15Ap     0.348385    16Ap     0.386596    17Ap     0.397045  
       6App    0.452494    18Ap     0.455464    19Ap     0.536805  
      20Ap     0.555381     7App    0.581162    21Ap     0.595996  
      22Ap     0.652909    23Ap     0.669998     8App    0.673221  
      24Ap     0.703717     9App    0.754384    25Ap     0.758426  
      26Ap     0.824290    10App    0.825348    27Ap     0.825391  
      28Ap     0.825721    29Ap     0.837760    30Ap     0.893397  
      31Ap     0.893398    11App    0.893398    12App    0.893399  
      32Ap     0.893399    13App    0.913071    33Ap     0.957100  
      34Ap     0.979790    35Ap     1.044006    36Ap     1.137796  
      37Ap     1.162288    38Ap     1.288360    39Ap     1.337974  
      14App    1.583156    40Ap     1.644243    41Ap     1.717706  
      42Ap     1.741737    43Ap     1.794110    44Ap     1.805867  
      45Ap     1.832262    46Ap     1.915180    47Ap     2.001019  
      15App    2.002831    16App    2.094049    17App    2.114928  
      48Ap     2.116029    49Ap     2.149262    18App    2.209048  
      50Ap     2.234179    19App    2.243814    51Ap     2.266507  
      20App    2.277431    52Ap     2.325006    21App    2.336140  
      53Ap     2.385186    54Ap     2.408280    55Ap     2.412784  
      22App    2.448929    56Ap     2.487608    23App    2.511113  
      57Ap     2.637399    58Ap     2.688171    59Ap     2.708657  
      24App    2.742018    60Ap     2.764914    61Ap     2.893868  
      25App    2.900383    26App    2.910243    62Ap     2.984611  
      63Ap     3.014260    64Ap     3.097170    27App    3.176652  
      65Ap     3.180456    66Ap     3.209081    67Ap     3.270672  
      68Ap     3.303924    69Ap     3.408373    70Ap     3.486051  
      28App    3.507217    71Ap     3.555432    72Ap     3.635908  
      73Ap     3.937766    29App    3.968160    30App    3.989870  
      31App    4.050676    32App    4.095840    33App    4.127218  
      34App    4.159854    35App    4.273340    74Ap     4.299892  
      75Ap     4.324853    36App    4.400199    76Ap     4.409948  
      37App    4.427957    77Ap     4.486897    78Ap     4.653872  
      79Ap     4.807721    80Ap     4.917796    81Ap     5.036373  
      82Ap     5.080108    38App    5.230476    83Ap     5.260274  
      84Ap     5.456212    85Ap     5.876918    86Ap     6.229009  
      87Ap     6.251111    88Ap     6.347594    89Ap     6.382587  
      39App   19.430168    90Ap    19.430172    91Ap    19.430428  
      92Ap    19.487572    93Ap    19.726354    94Ap    26.722859  
      95Ap    26.863628    96Ap    26.960213    97Ap    56.640984  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72478612918854

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3801146864300335
    Two-Electron Energy =                 228.6553285572415177
    Total Energy =                       -296.7247861291884874


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.328983438605     2.096171283615     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13646  B =      0.00227  C =      0.00223 [cm^-1]
  Rotational constants: A =   4091.07794  B =     67.99716  C =     66.91474 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5455142990E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72925526095639   -2.96729e+02   1.28711e-03 
   @DF-RHF iter   1:  -296.74259077180341   -1.33355e-02   1.74250e-04 
   @DF-RHF iter   2:  -296.74379983791732   -1.20907e-03   5.36534e-05 DIIS
   @DF-RHF iter   3:  -296.74396066778456   -1.60830e-04   9.07707e-06 DIIS
   @DF-RHF iter   4:  -296.74396324823925   -2.58045e-06   2.83646e-06 DIIS
   @DF-RHF iter   5:  -296.74396340729345   -1.59054e-07   1.94678e-07 DIIS
   @DF-RHF iter   6:  -296.74396341019207   -2.89862e-09   3.30975e-08 DIIS
   @DF-RHF iter   7:  -296.74396341022600   -3.39355e-11   1.33279e-08 DIIS
   @DF-RHF iter   8:  -296.74396341022947   -3.46745e-12   3.93209e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465794     2Ap    -5.313976     3Ap    -5.313974  
       1App   -5.313974     4Ap    -2.007874     5Ap    -2.007873  
       2App   -2.007872     6Ap    -2.007871     3App   -2.007871  
       7Ap    -0.608567     8Ap    -0.126871     4App   -0.126871  
       9Ap    -0.126869  

    Virtual:                                                              

      10Ap     0.099035    11Ap     0.129827    12Ap     0.151267  
      13Ap     0.179200     5App    0.180878    14Ap     0.185914  
       6App    0.187428    15Ap     0.191029    16Ap     0.200770  
      17Ap     0.209123    18Ap     0.231263     7App    0.240178  
      19Ap     0.255082     8App    0.261450    20Ap     0.262252  
      21Ap     0.276235    22Ap     0.290778    23Ap     0.291313  
       9App    0.308381    10App    0.312667    24Ap     0.316253  
      25Ap     0.333185    26Ap     0.339752    11App    0.339830  
      27Ap     0.343978    12App    0.344482    28Ap     0.350147  
      29Ap     0.355683    30Ap     0.362375    13App    0.370118  
      31Ap     0.384327    32Ap     0.391056    14App    0.395803  
      33Ap     0.405489    15App    0.405656    34Ap     0.423577  
      16App    0.426447    35Ap     0.434561    36Ap     0.451201  
      37Ap     0.464972    17App    0.465351    38Ap     0.465928  
      39Ap     0.474959    18App    0.492448    40Ap     0.502100  
      19App    0.516661    41Ap     0.517152    42Ap     0.528581  
      43Ap     0.537139    20App    0.538558    44Ap     0.542324  
      21App    0.542912    45Ap     0.553456    22App    0.553862  
      46Ap     0.565960    47Ap     0.578878    48Ap     0.589127  
      49Ap     0.612490    50Ap     0.619646    23App    0.629360  
      51Ap     0.631921    52Ap     0.644872    24App    0.647364  
      53Ap     0.660205    54Ap     0.669826    25App    0.695395  
      55Ap     0.695611    26App    0.699496    56Ap     0.713597  
      27App    0.715283    57Ap     0.717977    28App    0.719933  
      29App    0.722664    58Ap     0.725423    59Ap     0.740602  
      30App    0.742446    60Ap     0.752814    61Ap     0.768537  
      31App    0.768791    62Ap     0.774215    63Ap     0.794341  
      64Ap     0.802541    65Ap     0.821723    66Ap     0.840164  
      32App    0.844476    67Ap     0.856340    68Ap     0.857305  
      33App    0.881326    69Ap     0.885779    34App    0.897170  
      70Ap     0.940990    71Ap     0.945582    72Ap     0.953627  
      35App    0.969980    73Ap     0.985680    74Ap     1.009056  
      75Ap     1.024396    76Ap     1.065759    77Ap     1.074841  
      78Ap     1.098406    36App    1.111274    79Ap     1.168090  
      80Ap     1.214235    81Ap     1.284622    37App    1.302568  
      82Ap     1.328164    38App    1.362743    83Ap     1.366537  
      84Ap     1.386142    39App    1.386243    85Ap     1.386244  
      40App    1.386244    41App    1.386250    86Ap     1.386267  
      87Ap     1.386511    88Ap     1.389520    42App    1.394206  
      89Ap     1.408983    90Ap     1.438523    43App    1.438755  
      91Ap     1.441447    44App    1.465021    92Ap     1.466637  
      45App    1.475323    93Ap     1.490371    94Ap     1.498630  
      46App    1.505353    95Ap     1.550476    96Ap     1.552900  
      47App    1.562648    97Ap     1.572755    48App    1.592950  
      98Ap     1.601738    99Ap     1.616082   100Ap     1.627952  
      49App    1.630895    50App    1.653259   101Ap     1.662563  
     102Ap     1.668038   103Ap     1.679616    51App    1.685160  
     104Ap     1.688515    52App    1.694583   105Ap     1.697115  
     106Ap     1.716706   107Ap     1.725898    53App    1.729764  
     108Ap     1.753508    54App    1.775251   109Ap     1.788761  
     110Ap     1.804836   111Ap     1.827259   112Ap     1.855820  
      55App    1.866872   113Ap     1.867831   114Ap     1.882955  
      56App    1.911076   115Ap     1.917734    57App    2.001299  
     116Ap     2.004925    58App    2.026850   117Ap     2.027034  
      59App    2.029412   118Ap     2.036216   119Ap     2.049851  
     120Ap     2.057391   121Ap     2.119738    60App    2.135238  
     122Ap     2.136746   123Ap     2.196842    61App    2.199719  
     124Ap     2.229026    62App    2.235484   125Ap     2.347482  
     126Ap     2.373422    63App    2.437264   127Ap     2.439800  
      64App    2.450197   128Ap     2.474396   129Ap     2.529746  
     130Ap     2.559494   131Ap     2.574222    65App    2.657402  
     132Ap     2.668454    66App    2.739419   133Ap     2.764030  
     134Ap     2.843623   135Ap     2.922169   136Ap     2.948056  
     137Ap     3.108464   138Ap     3.155903   139Ap     3.168130  
     140Ap     3.284638   141Ap     3.309566   142Ap     3.516735  
     143Ap     3.566754    67App    3.694895   144Ap     3.714267  
      68App    3.748168   145Ap     3.748168    69App    3.748168  
     146Ap     3.748169    70App    3.748172   147Ap     3.748190  
     148Ap     3.748417    71App    3.770533    72App    3.814001  
      73App    3.884450   149Ap     3.901686    74App    3.907473  
      75App    3.924405    76App    3.942440   150Ap     3.966097  
      77App    3.987921   151Ap     4.002611   152Ap     4.081720  
      78App    4.083622    79App    4.093114   153Ap     4.110390  
     154Ap     4.122324   155Ap     4.183789   156Ap     4.206338  
      80App    4.241748   157Ap     4.257989   158Ap     4.288047  
      81App    4.301669   159Ap     4.307763   160Ap     4.373456  
      82App    4.382350    83App    4.423914   161Ap     4.429713  
      84App    4.451614   162Ap     4.468811   163Ap     4.507167  
      85App    4.540585   164Ap     4.544270   165Ap     4.604073  
     166Ap     4.635141    86App    4.647730    87App    4.655069  
     167Ap     4.657145    88App    4.680234   168Ap     4.699605  
      89App    4.713159   169Ap     4.725623    90App    4.745604  
      91App    4.756499   170Ap     4.765889   171Ap     4.783739  
     172Ap     4.803121   173Ap     4.840047    92App    4.844547  
     174Ap     4.850202    93App    4.853360    94App    4.884860  
      95App    4.894749   175Ap     4.899306   176Ap     4.912631  
      96App    4.912708   177Ap     4.916459    97App    4.934666  
     178Ap     4.935074    98App    4.935773   179Ap     4.947851  
      99App    4.974708   180Ap     4.987572   181Ap     5.021357  
     182Ap     5.034709   183Ap     5.066439   100App    5.078190  
     184Ap     5.084694   101App    5.103684   185Ap     5.147241  
     186Ap     5.170990   102App    5.179856   187Ap     5.239533  
     188Ap     5.243176   103App    5.289633   189Ap     5.293393  
     190Ap     5.329647   191Ap     5.370124   192Ap     5.442348  
     193Ap     5.465738   194Ap     5.497451   104App    5.500915  
     195Ap     5.545129   196Ap     5.564318   197Ap     5.614078  
     198Ap     5.685917   199Ap     5.791074   200Ap     5.841455  
     201Ap     5.865938   202Ap     5.919539   203Ap     5.938485  
     105App    5.987076   204Ap     6.070565   106App    6.100268  
     205Ap     6.211628   206Ap     6.220358   107App    6.242312  
     108App    6.325381   207Ap     6.361299   109App    6.381249  
     110App    6.459540   208Ap     6.481502   111App    6.486787  
     112App    6.523847   209Ap     6.561229   113App    6.608291  
     210Ap     6.631260   114App    6.765260   211Ap     6.770244  
     115App    6.803430   212Ap     6.805090   213Ap     6.943994  
     214Ap     6.984451   116App    7.072528   215Ap     7.127591  
     216Ap     7.145590   117App    7.212611   118App    7.306091  
     217Ap     7.314525   119App    7.349495   120App    7.392733  
     121App    7.425499   122App    7.430762   218Ap     7.468412  
     123App    7.527504   124App    7.575044   219Ap     7.604128  
     220Ap     7.681830   125App    7.759870   221Ap     7.846011  
     126App    7.911201   222Ap     7.932896   223Ap     7.968865  
     224Ap     8.063197   225Ap     8.109894   226Ap     8.180134  
     227Ap     8.342791   228Ap     8.382945   229Ap     8.691262  
     230Ap     8.732366   231Ap     8.835433   232Ap     8.863612  
     233Ap     8.940278   234Ap     9.443278   235Ap     9.472664  
     236Ap     9.520772   237Ap     9.594402   238Ap     9.815217  
     239Ap     9.844393   240Ap    11.494800   241Ap    11.679401  
     242Ap    14.950383   243Ap    14.995039   244Ap    15.353966  
     127App   35.494083   245Ap    35.494864   246Ap    35.505608  
     247Ap    43.702977   248Ap    67.379360   249Ap    67.572593  
     250Ap    94.696378   251Ap    94.770948   252Ap    95.232706  
     253Ap   118.939552  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74396341022947

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6154127344773315
    Two-Electron Energy =                 227.8714493242478341
    Total Energy =                       -296.7439634102295258



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:   346.2443      Y:    99.0297      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -360.0967      Y:  -102.9916      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.8524      Y:    -3.9619      Z:     0.0000     Total:    14.4079

  Dipole Moment: [D]
     X:   -35.2094      Y:   -10.0701      Z:     0.0000     Total:    36.6211


*** tstop() called on g5 at Tue Mar 12 16:19:49 2019
Module time:
	user time   =      53.82 seconds =       0.90 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    8302.26 seconds =     138.37 minutes
	system time =     138.52 seconds =       2.31 minutes
	total time  =       2959 seconds =      49.32 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:19:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7439634102294690 [Eh]
	 Singles Energy            =      -0.0000000000000095 [Eh]
	 Same-Spin Energy          =      -0.2115047917513710 [Eh]
	 Opposite-Spin Energy      =      -0.3798340629010187 [Eh]
	 Correlation Energy        =      -0.5913388546523991 [Eh]
	 Total Energy              =    -297.3353022648818751 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705015972504570 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4558008754812224 [Eh]
	 SCS Correlation Energy    =      -0.5263024727316888 [Eh]
	 SCS Total Energy          =    -297.2702658829611551 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:19:53 2019
Module time:
	user time   =      12.18 seconds =       0.20 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8314.44 seconds =     138.57 minutes
	system time =     138.93 seconds =       2.32 minutes
	total time  =       2963 seconds =      49.38 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33530226488188)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:19:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.328983438605     2.096171283615     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13646  B =      0.00227  C =      0.00223 [cm^-1]
  Rotational constants: A =   4091.07794  B =     67.99716  C =     66.91474 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798538813E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127081733686   -2.41091e+02   8.32208e-02 
   @DF-RHF iter   1:  -243.22959480983513   -2.13832e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106720451755   -1.31472e-01   4.27377e-03 DIIS
   @DF-RHF iter   3:  -243.38496524701071   -2.38980e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723332364776   -2.26808e-03   2.57507e-04 DIIS
   @DF-RHF iter   5:  -243.38738348502417   -1.50161e-04   9.28278e-05 DIIS
   @DF-RHF iter   6:  -243.38740845562421   -2.49706e-05   2.12650e-05 DIIS
   @DF-RHF iter   7:  -243.38740970591132   -1.25029e-06   5.96246e-06 DIIS
   @DF-RHF iter   8:  -243.38740979457623   -8.86649e-08   1.57443e-06 DIIS
   @DF-RHF iter   9:  -243.38740980122324   -6.64701e-09   4.45978e-07 DIIS
   @DF-RHF iter  10:  -243.38740980180617   -5.82929e-10   1.54554e-07 DIIS
   @DF-RHF iter  11:  -243.38740980187200   -6.58247e-11   4.43411e-08 DIIS
   @DF-RHF iter  12:  -243.38740980187868   -6.67910e-12   1.71310e-08 DIIS
   @DF-RHF iter  13:  -243.38740980187936   -6.82121e-13   5.86586e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.013802     5App    0.006777    18Ap     0.022974  
      19Ap     0.028726    20Ap     0.054329    21Ap     0.079230  
      22Ap     0.093114    23Ap     0.115180     6App    0.116607  
      24Ap     0.121005    25Ap     0.182098    26Ap     0.184561  
      27Ap     0.186432     7App    0.186548    28Ap     0.222522  
      29Ap     0.313918    30Ap     0.324541    31Ap     0.368677  
       8App    0.470427    32Ap     0.496675    33Ap     0.519149  
       9App    0.533818    34Ap     0.545031    35Ap     0.564725  
      36Ap     0.574476    37Ap     0.696919    38Ap     0.701325  
      10App    0.723508    39Ap     0.724387    40Ap     0.742660  
      41Ap     0.775868    42Ap     0.787614    11App    0.817742  
      12App    0.839295    43Ap     0.860550    44Ap     0.884532  
      45Ap     0.910103    13App    0.927060    46Ap     0.934845  
      47Ap     0.945466    48Ap     1.003793    49Ap     1.004144  
      14App    1.004222    15App    1.005187    50Ap     1.005188  
      51Ap     1.099566    52Ap     1.105310    53Ap     1.106300  
      16App    1.106383    54Ap     1.119240    55Ap     1.194983  
      17App    1.219654    18App    1.288362    56Ap     1.296540  
      19App    1.300197    20App    1.378068    21App    1.397810  
      57Ap     1.404410    58Ap     1.433813    59Ap     1.514932  
      22App    1.618360    23App    1.666594    60Ap     1.743717  
      61Ap     1.785066    24App    1.849555    62Ap     1.882320  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975871    66Ap     2.000926  
      67Ap     2.012882    27App    2.066013    68Ap     2.093270  
      69Ap     2.106237    70Ap     2.164323    71Ap     2.269368  
      72Ap     2.330401    73Ap     2.414485    28App    2.423634  
      74Ap     2.430789    75Ap     2.500138    76Ap     2.561431  
      29App    2.595255    77Ap     2.629543    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801478  
      33App    2.927552    34App    2.972886    79Ap     3.067574  
      35App    3.115648    80Ap     3.138221    81Ap     3.164563  
      82Ap     3.182218    83Ap     3.257418    84Ap     3.337767  
      85Ap     3.386071    86Ap     3.419361    87Ap     3.808491  
      88Ap     3.872616    89Ap     7.755406    90Ap     7.755684  
      36App    7.755705    91Ap     9.170865    92Ap    10.187384  
      93Ap    10.187448    37App   10.187462    38App   10.187649  
      94Ap    10.187649    95Ap    53.970168    39App   53.970187  
      96Ap    53.970398    97Ap   128.354102  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740980187936

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388064013264739
    Two-Electron Energy =                 266.1083647151197624
    Total Energy =                       -243.3874098018793575


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.328983438605     2.096171283615     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13646  B =      0.00227  C =      0.00223 [cm^-1]
  Rotational constants: A =   4091.07794  B =     67.99716  C =     66.91474 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5455142990E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52226665339359   -2.43522e+02   1.33513e-02 
   @DF-RHF iter   1:  -243.66289382518329   -1.40627e-01   4.22318e-04 
   @DF-RHF iter   2:  -243.66382950884872   -9.35684e-04   7.48217e-05 DIIS
   @DF-RHF iter   3:  -243.66389318330175   -6.36745e-05   2.75770e-05 DIIS
   @DF-RHF iter   4:  -243.66390264567190   -9.46237e-06   7.09486e-06 DIIS
   @DF-RHF iter   5:  -243.66390360725424   -9.61582e-07   1.83258e-06 DIIS
   @DF-RHF iter   6:  -243.66390365902569   -5.17715e-08   6.80352e-07 DIIS
   @DF-RHF iter   7:  -243.66390366773589   -8.71020e-09   1.35956e-07 DIIS
   @DF-RHF iter   8:  -243.66390366807977   -3.43874e-10   5.52820e-08 DIIS
   @DF-RHF iter   9:  -243.66390366813707   -5.72982e-11   1.33696e-08 DIIS
   @DF-RHF iter  10:  -243.66390366814244   -5.37170e-12   5.25721e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787251  
       4Ap   -11.595720     5Ap   -11.440112     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745548    16Ap    -0.727185  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084479    18Ap    -0.058244    19Ap    -0.049490  
      20Ap    -0.026732     5App   -0.022797    21Ap    -0.020800  
       6App   -0.012294    22Ap    -0.009399    23Ap    -0.006275  
      24Ap    -0.003160    25Ap     0.012266     7App    0.017213  
      26Ap     0.038262     8App    0.047487    27Ap     0.048171  
      28Ap     0.059789     9App    0.060916    29Ap     0.074703  
      10App    0.077693    30Ap     0.097085    31Ap     0.101964  
      11App    0.112164    32Ap     0.114819    33Ap     0.122730  
      12App    0.124497    34Ap     0.129713    13App    0.129788  
      35Ap     0.130134    14App    0.144265    36Ap     0.146829  
      37Ap     0.151747    15App    0.152324    38Ap     0.160516  
      39Ap     0.163352    40Ap     0.168772    41Ap     0.175708  
      16App    0.176257    17App    0.187661    42Ap     0.203183  
      43Ap     0.206274    44Ap     0.217840    45Ap     0.221310  
      18App    0.222295    46Ap     0.232424    47Ap     0.239019  
      48Ap     0.253588    19App    0.254663    49Ap     0.269608  
      20App    0.270584    50Ap     0.274034    51Ap     0.292709  
      52Ap     0.302969    21App    0.303632    53Ap     0.315144  
      54Ap     0.317947    55Ap     0.327162    22App    0.329043  
      23App    0.335310    56Ap     0.343596    57Ap     0.357857  
      58Ap     0.372985    59Ap     0.374702    24App    0.377591  
      60Ap     0.397441    25App    0.404971    61Ap     0.406246  
      62Ap     0.416275    63Ap     0.424634    64Ap     0.428841  
      26App    0.439835    65Ap     0.442698    66Ap     0.457089  
      27App    0.470410    67Ap     0.480472    28App    0.509421  
      68Ap     0.514189    69Ap     0.524999    29App    0.537346  
      70Ap     0.556741    30App    0.557743    71Ap     0.567923  
      31App    0.603786    72Ap     0.605641    32App    0.608769  
      73Ap     0.616864    74Ap     0.618282    75Ap     0.636365  
      33App    0.636434    34App    0.638559    76Ap     0.638825  
      77Ap     0.651090    35App    0.651698    78Ap     0.659993  
      79Ap     0.687657    80Ap     0.702581    81Ap     0.712245  
      36App    0.737623    82Ap     0.745221    83Ap     0.755134  
      37App    0.758302    84Ap     0.767219    85Ap     0.784262  
      38App    0.784610    86Ap     0.804664    87Ap     0.808418  
      88Ap     0.837124    89Ap     0.862685    90Ap     0.878246  
      91Ap     0.914996    39App    0.927046    92Ap     0.938675  
      93Ap     0.952438    40App    0.960990    94Ap     0.973612  
      41App    0.980098    95Ap     1.000711    96Ap     1.013383  
      97Ap     1.030345    42App    1.054807    98Ap     1.064740  
      43App    1.065194    44App    1.088761    99Ap     1.099754  
      45App    1.110640   100Ap     1.122750   101Ap     1.135725  
      46App    1.164483   102Ap     1.171802   103Ap     1.197467  
      47App    1.204323   104Ap     1.221183    48App    1.238418  
     105Ap     1.281179    49App    1.284212   106Ap     1.298163  
     107Ap     1.335967   108Ap     1.364879    50App    1.365679  
     109Ap     1.377207   110Ap     1.404666   111Ap     1.434702  
     112Ap     1.458264   113Ap     1.489642    51App    1.503981  
     114Ap     1.513235    52App    1.548209   115Ap     1.567568  
     116Ap     1.597456   117Ap     1.618306   118Ap     1.632372  
      53App    1.639399   119Ap     1.664965    54App    1.676995  
      55App    1.712922   120Ap     1.731017   121Ap     1.843539  
      56App    1.849710    57App    1.884256   122Ap     1.885224  
      58App    1.890842   123Ap     1.895658   124Ap     1.897176  
      59App    1.897195   125Ap     1.897594    60App    1.897594  
     126Ap     1.898272    61App    1.898272   127Ap     1.902147  
     128Ap     1.929192   129Ap     1.942582    62App    1.978285  
     130Ap     1.984849   131Ap     1.989903   132Ap     2.000657  
     133Ap     2.036849   134Ap     2.100836    63App    2.174420  
      64App    2.231162   135Ap     2.231298    65App    2.232653  
     136Ap     2.235339   137Ap     2.242036   138Ap     2.254117  
     139Ap     2.294885   140Ap     2.383037   141Ap     2.405238  
     142Ap     2.442565   143Ap     2.527541    66App    2.546112  
      67App    2.601445   144Ap     2.621739    68App    2.688939  
     145Ap     2.738389   146Ap     2.797178   147Ap     2.823338  
     148Ap     2.874560    69App    2.883658   149Ap     2.902372  
     150Ap     2.925958   151Ap     2.972267    70App    2.991844  
      71App    3.001638   152Ap     3.027848   153Ap     3.042202  
     154Ap     3.054186    72App    3.064158    73App    3.137938  
     155Ap     3.156463    74App    3.157878    75App    3.185902  
     156Ap     3.202016   157Ap     3.232685   158Ap     3.267494  
     159Ap     3.278790    76App    3.281057   160Ap     3.283523  
      77App    3.294126    78App    3.299015    79App    3.325409  
     161Ap     3.329540    80App    3.350966   162Ap     3.360822  
     163Ap     3.415631   164Ap     3.425608   165Ap     3.462557  
      81App    3.486641    82App    3.521525   166Ap     3.546299  
     167Ap     3.564674   168Ap     3.586221    83App    3.589536  
      84App    3.628880   169Ap     3.637549    85App    3.657093  
     170Ap     3.662653   171Ap     3.691689    86App    3.735184  
     172Ap     3.742231   173Ap     3.798633    87App    3.822352  
     174Ap     3.875874    88App    3.901447   175Ap     3.929283  
      89App    3.932193   176Ap     3.942325    90App    4.017961  
     177Ap     4.031649    91App    4.042434   178Ap     4.049629  
     179Ap     4.089901   180Ap     4.104579    92App    4.124324  
     181Ap     4.127185    93App    4.179262   182Ap     4.204045  
      94App    4.206244    95App    4.215079   183Ap     4.221397  
     184Ap     4.233866    96App    4.238957   185Ap     4.270421  
      97App    4.287576   186Ap     4.307162    98App    4.344143  
     187Ap     4.355150    99App    4.386702   188Ap     4.427458  
     189Ap     4.429808   100App    4.453871   190Ap     4.464073  
     191Ap     4.504078   192Ap     4.529902   193Ap     4.560809  
     194Ap     4.576629   195Ap     4.603427   196Ap     4.625984  
     101App    4.670777   197Ap     4.711820   198Ap     4.820835  
     199Ap     4.867224   200Ap     4.917002   201Ap     4.939290  
     202Ap     4.943228   102App    4.962765   103App    4.980842  
     203Ap     4.990667   104App    5.013956   204Ap     5.026421  
     105App    5.039902   106App    5.072646   205Ap     5.108898  
     107App    5.141804   108App    5.201881   206Ap     5.242170  
     109App    5.270684   207Ap     5.270846   208Ap     5.333505  
     209Ap     5.384313   110App    5.392879   111App    5.398938  
     210Ap     5.455694   211Ap     5.495464   112App    5.515797  
     212Ap     5.554609   213Ap     5.565592   113App    5.571019  
     114App    5.610147   214Ap     5.632354   215Ap     5.672105  
     115App    5.744045   216Ap     5.772782   116App    5.794944  
     217Ap     5.818091   117App    5.850764   118App    5.866591  
     218Ap     5.883914   219Ap     5.940137   220Ap     5.985548  
     119App    6.012843   221Ap     6.032738   120App    6.085125  
     222Ap     6.104904   223Ap     6.147628   224Ap     6.168855  
     225Ap     6.315062   226Ap     6.441146   227Ap     6.598042  
     228Ap     6.734357   229Ap     6.812471   230Ap     6.968595  
     231Ap     7.046360   232Ap     7.122768   233Ap     7.160130  
     234Ap     7.318383   121App   10.059340   235Ap    10.060395  
     236Ap    10.074658   237Ap    10.121131   122App   10.121138  
     238Ap    10.121223   123App   10.121228   239Ap    10.121263  
     124App   10.121386   240Ap    10.121386   125App   12.597876  
     241Ap    12.598022   126App   12.599499   242Ap    12.604735  
     243Ap    12.618336   244Ap    16.906539   245Ap    24.411384  
     246Ap    24.733716   247Ap    34.009429   248Ap    34.067938  
     249Ap    34.514815   127App   84.051125   250Ap    84.052033  
     251Ap    84.064574   252Ap    88.077982   253Ap   288.895525  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390366814244

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988714162047927
    Two-Electron Energy =                 266.3919358637350001
    Total Energy =                       -243.6639036681424386



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:20:15 2019
Module time:
	user time   =      58.04 seconds =       0.97 minutes
	system time =       0.73 seconds =       0.01 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    8372.51 seconds =     139.54 minutes
	system time =     139.66 seconds =       2.33 minutes
	total time  =       2985 seconds =      49.75 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:20:15 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639036681424386 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392646339901357 [Eh]
	 Opposite-Spin Energy      =      -0.8066730549280033 [Eh]
	 Correlation Energy        =      -1.0459376889182492 [Eh]
	 Total Energy              =    -244.7098413570606965 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797548779967119 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680076659136040 [Eh]
	 SCS Correlation Energy    =      -1.0477625439104261 [Eh]
	 SCS Total Energy          =    -244.7116662120528758 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:20:19 2019
Module time:
	user time   =      12.85 seconds =       0.21 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8385.36 seconds =     139.76 minutes
	system time =     140.12 seconds =       2.34 minutes
	total time  =       2989 seconds =      49.82 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70984135706070)

   ==> 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 g5
*** at Tue Mar 12 16:20:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.328983438605     2.096171283615     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13646  B =      0.00227  C =      0.00223 [cm^-1]
  Rotational constants: A =   4091.07794  B =     67.99716  C =     66.91474 [MHz]
  Nuclear repulsion =  263.518599929998231

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798538813E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41179931293613   -2.88412e+02   2.45734e-01 
   @DF-RHF iter   1:  -416.93143515404722   -1.28520e+02   2.43567e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -409.25541099194572    7.67602e+00   2.07039e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.12388514630862   -9.48685e+01   1.12214e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -429.70988913559432    7.44140e+01   8.87275e-02 DIIS
   @DF-RHF iter   5:  -389.74788782160033    3.99620e+01   1.49677e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -390.24621071262925   -4.98323e-01   1.47543e-01 DIIS
   @DF-RHF iter   7:  -497.53773909530793   -1.07292e+02   9.95670e-02 DIIS
   @DF-RHF iter   8:  -499.14736820431528   -1.60963e+00   9.36636e-02 DIIS
   @DF-RHF iter   9:  -499.48034897084489   -3.32981e-01   9.31755e-02 DIIS
   @DF-RHF iter  10:  -516.60895457290553   -1.71286e+01   7.86170e-02 DIIS
   @DF-RHF iter  11:  -518.27991739271067   -1.67096e+00   7.15562e-02 DIIS
   @DF-RHF iter  12:  -518.96508767108185   -6.85170e-01   6.97100e-02 DIIS
   @DF-RHF iter  13:  -521.01497532208862   -2.04989e+00   5.92851e-02 DIIS
   @DF-RHF iter  14:  -540.02649441126800   -1.90115e+01   9.47321e-03 DIIS
   @DF-RHF iter  15:  -536.46515706926755    3.56134e+00   2.02446e-02 DIIS
   @DF-RHF iter  16:  -540.16721770533763   -3.70206e+00   3.27017e-03 DIIS
   @DF-RHF iter  17:  -540.18065963764263   -1.34419e-02   1.42551e-03 DIIS
   @DF-RHF iter  18:  -540.18380308015014   -3.14344e-03   7.74121e-04 DIIS
   @DF-RHF iter  19:  -540.18449875487067   -6.95675e-04   5.28767e-04 DIIS
   @DF-RHF iter  20:  -540.18489790165836   -3.99147e-04   2.83964e-04 DIIS
   @DF-RHF iter  21:  -540.18504425423237   -1.46353e-04   9.83495e-05 DIIS
   @DF-RHF iter  22:  -540.18506618731953   -2.19331e-05   2.59831e-05 DIIS
   @DF-RHF iter  23:  -540.18506799667125   -1.80935e-06   6.71603e-06 DIIS
   @DF-RHF iter  24:  -540.18506811723273   -1.20561e-07   2.33381e-06 DIIS
   @DF-RHF iter  25:  -540.18506812933231   -1.20996e-08   4.14069e-07 DIIS
   @DF-RHF iter  26:  -540.18506813007616   -7.43853e-10   1.60113e-07 DIIS
   @DF-RHF iter  27:  -540.18506813015256   -7.63976e-11   3.91236e-08 DIIS
   @DF-RHF iter  28:  -540.18506813015676   -4.20641e-12   1.38321e-08 DIIS
   @DF-RHF iter  29:  -540.18506813015688   -1.13687e-13   2.82729e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.728220     2Ap   -15.720121     3Ap   -15.716672  
       4Ap   -11.530277     5Ap   -11.382439     6Ap    -7.505860  
       7Ap    -5.354387     8Ap    -5.354169     1App   -5.354155  
       9Ap    -2.047903    10Ap    -2.047832     2App   -2.047817  
       3App   -2.047596    11Ap    -2.047596    12Ap    -1.454833  
      13Ap    -1.319115    14Ap    -1.305043    15Ap    -1.068036  
      16Ap    -0.968486    17Ap    -0.908999    18Ap    -0.869491  
      19Ap    -0.796505    20Ap    -0.789230     4App   -0.758857  
      21Ap    -0.732089     5App   -0.679828    22Ap    -0.661879  
      23Ap    -0.653482     6App   -0.554820     7App   -0.523045  
      24Ap    -0.176261    25Ap    -0.174584     8App   -0.174467  

    Virtual:                                                              

      26Ap     0.056509     9App    0.076702    27Ap     0.090523  
      28Ap     0.104975    29Ap     0.128817    30Ap     0.146632  
      10App    0.177295    31Ap     0.180245    32Ap     0.193306  
      33Ap     0.252883    34Ap     0.291645    35Ap     0.385621  
      36Ap     0.394111    37Ap     0.437810    11App    0.536798  
      38Ap     0.565159    39Ap     0.586695    40Ap     0.596696  
      12App    0.603108    41Ap     0.615049    42Ap     0.632803  
      43Ap     0.652699    44Ap     0.750334    45Ap     0.752950  
      13App    0.753168    46Ap     0.760547    47Ap     0.769302  
      14App    0.786853    48Ap     0.794607    49Ap     0.808736  
      50Ap     0.819569    51Ap     0.819915    15App    0.819994  
      16App    0.820918    52Ap     0.820919    53Ap     0.841302  
      54Ap     0.865801    17App    0.886163    18App    0.911467  
      55Ap     0.932726    56Ap     0.954890    19App    0.997939  
      57Ap     1.007961    58Ap     1.011348    59Ap     1.170456  
      60Ap     1.187542    61Ap     1.266003    20App    1.287329  
      21App    1.357328    62Ap     1.367497    22App    1.372581  
      23App    1.448984    24App    1.469092    63Ap     1.476281  
      64Ap     1.502709    65Ap     1.582539    25App    1.682074  
      26App    1.735802    66Ap     1.812700    67Ap     1.857629  
      27App    1.916859    68Ap     1.949252    28App    1.959157  
      69Ap     1.995391    29App    2.011318    70Ap     2.021040  
      71Ap     2.044903    72Ap     2.074113    73Ap     2.079958  
      30App    2.133477    74Ap     2.164686    75Ap     2.176643  
      76Ap     2.233505    77Ap     2.339920    78Ap     2.399639  
      31App    2.490764    79Ap     2.490868    80Ap     2.495534  
      81Ap     2.568429    82Ap     2.631296    32App    2.666846  
      83Ap     2.699040    33App    2.723555    34App    2.755348  
      35App    2.847727    84Ap     2.867514    36App    2.996549  
      37App    3.043952    85Ap     3.134952    38App    3.181740  
      86Ap     3.205871    87Ap     3.234654    88Ap     3.255325  
      89Ap     3.327212    90Ap     3.410866    91Ap     3.456078  
      92Ap     3.489105    93Ap     3.880946    94Ap     3.942420  
      95Ap    19.356998    39App   19.357106    96Ap    19.357111  
      97Ap    56.567796  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.18506813015688

   => Energetics <=

    Nuclear Repulsion Energy =            263.5185999299982313
    One-Electron Energy =               -1370.4991491408513866
    Two-Electron Energy =                 566.7954810806961632
    Total Energy =                       -540.1850681301568784


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.328983438605     2.096171283615     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13646  B =      0.00227  C =      0.00223 [cm^-1]
  Rotational constants: A =   4091.07794  B =     67.99716  C =     66.91474 [MHz]
  Nuclear repulsion =  263.518599929998231

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5455142990E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.32437149817963   -5.40324e+02   1.34135e-02 
   @DF-RHF iter   1:  -540.47905809371400   -1.54687e-01   4.59455e-04 
   @DF-RHF iter   2:  -540.48127599470035   -2.21790e-03   9.46381e-05 DIIS
   @DF-RHF iter   3:  -540.48150039545010   -2.24401e-04   3.61642e-05 DIIS
   @DF-RHF iter   4:  -540.48152852528824   -2.81298e-05   1.10905e-05 DIIS
   @DF-RHF iter   5:  -540.48153321312566   -4.68784e-06   2.54525e-06 DIIS
   @DF-RHF iter   6:  -540.48153344409081   -2.30965e-07   1.07251e-06 DIIS
   @DF-RHF iter   7:  -540.48153349780716   -5.37163e-08   2.45903e-07 DIIS
   @DF-RHF iter   8:  -540.48153350215591   -4.34875e-09   1.06640e-07 DIIS
   @DF-RHF iter   9:  -540.48153350263829   -4.82373e-10   2.19423e-08 DIIS
   @DF-RHF iter  10:  -540.48153350265932   -2.10321e-11   8.26254e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.722307     2Ap   -15.716227     3Ap   -15.710570  
       4Ap   -11.523545     5Ap   -11.373714     6Ap    -7.540308  
       7Ap    -5.388703     8Ap    -5.388384     1App   -5.388365  
       9Ap    -2.082626    10Ap    -2.082513     2App   -2.082492  
       3App   -2.082139    11Ap    -2.082139    12Ap    -1.463217  
      13Ap    -1.328476    14Ap    -1.314985    15Ap    -1.073656  
      16Ap    -0.971177    17Ap    -0.904842    18Ap    -0.865661  
      19Ap    -0.792000    20Ap    -0.784948     4App   -0.755869  
      21Ap    -0.726948    22Ap    -0.682792     5App   -0.677069  
      23Ap    -0.659781     6App   -0.551807     7App   -0.520150  
      24Ap    -0.201698    25Ap    -0.200661     8App   -0.200576  

    Virtual:                                                              

      26Ap    -0.013972    27Ap     0.014573    28Ap     0.026787  
       9App    0.055071    29Ap     0.055619    30Ap     0.056018  
      31Ap     0.065648    10App    0.075954    32Ap     0.104699  
      11App    0.109754    33Ap     0.115068    34Ap     0.120753  
      12App    0.122820    35Ap     0.125859    13App    0.130448  
      36Ap     0.136974    37Ap     0.154025    14App    0.159715  
      38Ap     0.170179    39Ap     0.174022    15App    0.178623  
      40Ap     0.185311    41Ap     0.202250    16App    0.210682  
      42Ap     0.222131    43Ap     0.228555    44Ap     0.233736  
      45Ap     0.240444    17App    0.250048    46Ap     0.251898  
      18App    0.253856    47Ap     0.266617    19App    0.268638  
      48Ap     0.269348    49Ap     0.274953    20App    0.275428  
      50Ap     0.284318    51Ap     0.289543    21App    0.292234  
      52Ap     0.299267    53Ap     0.309412    54Ap     0.315902  
      22App    0.318747    55Ap     0.338720    56Ap     0.339695  
      23App    0.345336    57Ap     0.363481    24App    0.374471  
      58Ap     0.380030    59Ap     0.383255    25App    0.393154  
      60Ap     0.395058    61Ap     0.400046    26App    0.402776  
      62Ap     0.416230    63Ap     0.426410    64Ap     0.441698  
      65Ap     0.444282    27App    0.446705    66Ap     0.462302  
      67Ap     0.470868    28App    0.472475    29App    0.476858  
      68Ap     0.481555    69Ap     0.489205    70Ap     0.493614  
      71Ap     0.495499    72Ap     0.500294    30App    0.506673  
      73Ap     0.513620    74Ap     0.527777    31App    0.544980  
      75Ap     0.562103    32App    0.581329    76Ap     0.588601  
      77Ap     0.596450    33App    0.605460    34App    0.627484  
      78Ap     0.629829    79Ap     0.640183    80Ap     0.643415  
      35App    0.643924    36App    0.647971    81Ap     0.652797  
      82Ap     0.668911    37App    0.679945    83Ap     0.689725  
      84Ap     0.710028    38App    0.716905    85Ap     0.754614  
      86Ap     0.774524    87Ap     0.780213    39App    0.803142  
      88Ap     0.811478    89Ap     0.820903    40App    0.830062  
      90Ap     0.834056    91Ap     0.846312    41App    0.855654  
      92Ap     0.867824    93Ap     0.874529    94Ap     0.899045  
      95Ap     0.925671    96Ap     0.933968    97Ap     0.956765  
      98Ap     0.988889    42App    0.995490    99Ap     1.012014  
     100Ap     1.021465    43App    1.029392   101Ap     1.045270  
      44App    1.053528   102Ap     1.070867   103Ap     1.087062  
     104Ap     1.100796    45App    1.124204    46App    1.134499  
     105Ap     1.137619    47App    1.158738    48App    1.182743  
     106Ap     1.192808   107Ap     1.208293    49App    1.238416  
     108Ap     1.239307   109Ap     1.267113    50App    1.273150  
     110Ap     1.295908    51App    1.307902   111Ap     1.311523  
      52App    1.311529   112Ap     1.311899    53App    1.311931  
     113Ap     1.312041    54App    1.312608   114Ap     1.312608  
      55App    1.353491   115Ap     1.353934   116Ap     1.366724  
     117Ap     1.407132    56App    1.436343   118Ap     1.436772  
     119Ap     1.444705   120Ap     1.476827   121Ap     1.503520  
     122Ap     1.532734   123Ap     1.566384    57App    1.574872  
     124Ap     1.584744    58App    1.618642    59App    1.620690  
     125Ap     1.621968   126Ap     1.636085   127Ap     1.645625  
     128Ap     1.674792   129Ap     1.687253   130Ap     1.699968  
      60App    1.706336   131Ap     1.736145    61App    1.748683  
      62App    1.781672   132Ap     1.797558   133Ap     1.916566  
      63App    1.921289    64App    1.953108   134Ap     1.953643  
      65App    1.955137   135Ap     1.961195    66App    1.961367  
     136Ap     1.976840   137Ap     1.998606   138Ap     2.012470  
      67App    2.050650   139Ap     2.053188   140Ap     2.062163  
     141Ap     2.074010   142Ap     2.109030   143Ap     2.173095  
      68App    2.243670   144Ap     2.313541   145Ap     2.366790  
     146Ap     2.454743   147Ap     2.476668   148Ap     2.514364  
     149Ap     2.600136    69App    2.618219    70App    2.672622  
     150Ap     2.693213    71App    2.760048   151Ap     2.811156  
     152Ap     2.867055   153Ap     2.891893   154Ap     2.948370  
      72App    2.950157   155Ap     2.976179   156Ap     2.994098  
     157Ap     3.044691    73App    3.058131    74App    3.071722  
     158Ap     3.097667   159Ap     3.112645   160Ap     3.126315  
      75App    3.136200    76App    3.204908    77App    3.225055  
     161Ap     3.227268    78App    3.258108   162Ap     3.272021  
     163Ap     3.304731   164Ap     3.338549    79App    3.353447  
     165Ap     3.354487   166Ap     3.355127    80App    3.364933  
      81App    3.369702    82App    3.395713   167Ap     3.397718  
      83App    3.423343   168Ap     3.429226   169Ap     3.485764  
     170Ap     3.496813   171Ap     3.534918    84App    3.552262  
      85App    3.591632   172Ap     3.618597   173Ap     3.636154  
     174Ap     3.657046    86App    3.662541   175Ap     3.673442  
      87App    3.673460   176Ap     3.673689    88App    3.673699  
     177Ap     3.673809    89App    3.674118   178Ap     3.674118  
      90App    3.696979   179Ap     3.710573    91App    3.725121  
     180Ap     3.733326   181Ap     3.762198    92App    3.808315  
     182Ap     3.815112   183Ap     3.866698    93App    3.892937  
     184Ap     3.943765    94App    3.970746   185Ap     3.997794  
      95App    4.009518   186Ap     4.012417    96App    4.087265  
     187Ap     4.103464    97App    4.114172   188Ap     4.120228  
     189Ap     4.164853   190Ap     4.197278    98App    4.197570  
      99App    4.247720   191Ap     4.275010   100App    4.275253  
     101App    4.291000   192Ap     4.291539   193Ap     4.302423  
     102App    4.309574   194Ap     4.342664   103App    4.359156  
     195Ap     4.382299   104App    4.414384   196Ap     4.424406  
     105App    4.455884   197Ap     4.498622   198Ap     4.498902  
     106App    4.520951   199Ap     4.535863   200Ap     4.573096  
     201Ap     4.601996   202Ap     4.631687   203Ap     4.648837  
     204Ap     4.674032   205Ap     4.696219   107App    4.738077  
     206Ap     4.785227   207Ap     4.841984   208Ap     4.889432  
     209Ap     4.940868   210Ap     4.984715   211Ap     5.008686  
     212Ap     5.018637   108App    5.038222   109App    5.048628  
     213Ap     5.063509   110App    5.083551   214Ap     5.097023  
     111App    5.111145   112App    5.148034   215Ap     5.182511  
     113App    5.211800   114App    5.270902   216Ap     5.313181  
     217Ap     5.338127   115App    5.339490   218Ap     5.406373  
     219Ap     5.452675   116App    5.465376   117App    5.468242  
     220Ap     5.526290   221Ap     5.565828   118App    5.587623  
     222Ap     5.625340   223Ap     5.635615   119App    5.637208  
     120App    5.680563   224Ap     5.700512   225Ap     5.743443  
     121App    5.815886   226Ap     5.842359   122App    5.866358  
     227Ap     5.889846   123App    5.917839   124App    5.937560  
     228Ap     5.951656   229Ap     6.014763   230Ap     6.059076  
     125App    6.087433   231Ap     6.104997   126App    6.156539  
     232Ap     6.174855   233Ap     6.219139   234Ap     6.240226  
     235Ap     6.387735   236Ap     6.514347   237Ap     6.671034  
     238Ap     6.804886   239Ap     6.886334   240Ap     7.043332  
     241Ap     7.119340   242Ap     7.194962   243Ap     7.231200  
     244Ap     7.390907   245Ap    24.483370   246Ap    24.800334  
     247Ap    34.079793   248Ap    34.142372   249Ap    34.587129  
     127App   35.419660   250Ap    35.420431   251Ap    35.431012  
     252Ap    43.628480   253Ap   118.865041  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.48153350265932

   => Energetics <=

    Nuclear Repulsion Energy =            263.5185999299982313
    One-Electron Energy =               -1370.3195765855330137
    Two-Electron Energy =                 566.3194431528753512
    Total Energy =                       -540.4815335026593175



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:   346.2443      Y:    99.0297      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -359.5081      Y:  -102.2706      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.2638      Y:    -3.2408      Z:     0.0000     Total:    13.6540

  Dipole Moment: [D]
     X:   -33.7133      Y:    -8.2374      Z:     0.0000     Total:    34.7050


*** tstop() called on g5 at Tue Mar 12 16:20:41 2019
Module time:
	user time   =      62.10 seconds =       1.04 minutes
	system time =       0.91 seconds =       0.02 minutes
	total time  =         22 seconds =       0.37 minutes
Total time:
	user time   =    8447.49 seconds =     140.79 minutes
	system time =     141.04 seconds =       2.35 minutes
	total time  =       3011 seconds =      50.18 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:20:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4815335026593175 [Eh]
	 Singles Energy            =      -0.0000000000001323 [Eh]
	 Same-Spin Energy          =      -0.4509110962721751 [Eh]
	 Opposite-Spin Energy      =      -1.1866814519150162 [Eh]
	 Correlation Energy        =      -1.6375925481873237 [Eh]
	 Total Energy              =    -542.1191260508466030 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503036987573917 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4240177422980194 [Eh]
	 SCS Correlation Energy    =      -1.5743214410555435 [Eh]
	 SCS Total Energy          =    -542.0558549437148486 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:20:45 2019
Module time:
	user time   =      16.02 seconds =       0.27 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8463.51 seconds =     141.06 minutes
	system time =     141.59 seconds =       2.36 minutes
	total time  =       3015 seconds =      50.25 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.11912605084660)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045143621943        0.000000000000        0.000000000000
        2     -542.119126050847      -46.424676970372      -46.424676970372

   => 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]: 5.7   -46.424677
Molecule: Setting geometry variable R to 5.800000


   ===> 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 g5
*** at Tue Mar 12 16:20:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.428812218230     2.102020621924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13635  B =      0.00221  C =      0.00218 [cm^-1]
  Rotational constants: A =   4087.60092  B =     66.30244  C =     65.27201 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798547351E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96976829200270   -3.09698e+01   2.38785e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -153.31844557233276   -1.22349e+02   2.68959e-01 
   @DF-RHF iter   2:  -290.16778813360872   -1.36849e+02   1.56779e-01 DIIS
   @DF-RHF iter   3:  -295.11743569693056   -4.94965e+00   3.37443e-02 DIIS
   @DF-RHF iter   4:  -296.67814155293473   -1.56071e+00   8.12302e-03 DIIS
   @DF-RHF iter   5:  -296.72210484391428   -4.39633e-02   1.64285e-03 DIIS
   @DF-RHF iter   6:  -296.72476038372639   -2.65554e-03   1.07596e-04 DIIS
   @DF-RHF iter   7:  -296.72477669747002   -1.63137e-05   1.82627e-05 DIIS
   @DF-RHF iter   8:  -296.72477703954814   -3.42078e-07   1.65528e-06 DIIS
   @DF-RHF iter   9:  -296.72477704288912   -3.34097e-09   1.70079e-07 DIIS
   @DF-RHF iter  10:  -296.72477704294840   -5.92877e-11   2.52838e-08 DIIS
   @DF-RHF iter  11:  -296.72477704295062   -2.21689e-12   2.45082e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432652     2Ap    -5.281033     3Ap    -5.281029  
       1App   -5.281029     4Ap    -1.974545     5Ap    -1.974543  
       2App   -1.974543     3App   -1.974539     6Ap    -1.974539  
       7Ap    -0.580278     4App   -0.101929     8Ap    -0.101928  
       9Ap    -0.101924  

    Virtual:                                                              

      10Ap     0.146378    11Ap     0.195990    12Ap     0.224418  
      13Ap     0.279796    14Ap     0.294343     5App    0.294514  
      15Ap     0.347235    16Ap     0.385876    17Ap     0.396046  
       6App    0.451619    18Ap     0.454549    19Ap     0.535970  
      20Ap     0.554539     7App    0.580436    21Ap     0.595187  
      22Ap     0.652075    23Ap     0.670015     8App    0.672341  
      24Ap     0.702807     9App    0.753478    25Ap     0.757522  
      26Ap     0.823349    10App    0.825359    27Ap     0.825365  
      28Ap     0.825604    29Ap     0.836930    30Ap     0.893410  
      31Ap     0.893412    11App    0.893412    12App    0.893412  
      32Ap     0.893412    13App    0.912162    33Ap     0.956062  
      34Ap     0.978802    35Ap     1.043087    36Ap     1.136892  
      37Ap     1.161312    38Ap     1.287505    39Ap     1.337170  
      14App    1.582546    40Ap     1.643520    41Ap     1.717021  
      42Ap     1.740603    43Ap     1.793075    44Ap     1.804969  
      45Ap     1.831396    46Ap     1.914363    47Ap     2.000174  
      15App    2.002145    16App    2.093446    17App    2.113666  
      48Ap     2.115106    49Ap     2.148365    18App    2.208394  
      50Ap     2.233491    19App    2.243194    51Ap     2.265578  
      20App    2.276340    52Ap     2.323984    21App    2.335265  
      53Ap     2.384510    54Ap     2.407294    55Ap     2.411617  
      22App    2.448060    56Ap     2.486808    23App    2.510284  
      57Ap     2.636508    58Ap     2.687324    59Ap     2.707706  
      24App    2.741113    60Ap     2.764124    61Ap     2.892890  
      25App    2.899526    26App    2.909276    62Ap     2.983666  
      63Ap     3.013359    64Ap     3.096304    27App    3.175867  
      65Ap     3.179562    66Ap     3.208174    67Ap     3.269797  
      68Ap     3.303017    69Ap     3.407562    70Ap     3.485275  
      28App    3.506513    71Ap     3.554588    72Ap     3.635086  
      73Ap     3.936959    29App    3.967305    30App    3.988912  
      31App    4.049701    32App    4.094946    33App    4.126465  
      34App    4.158749    35App    4.272407    74Ap     4.299005  
      75Ap     4.323706    36App    4.399266    76Ap     4.409201  
      37App    4.427024    77Ap     4.485980    78Ap     4.653012  
      79Ap     4.806735    80Ap     4.916802    81Ap     5.035560  
      82Ap     5.079156    38App    5.229830    83Ap     5.259585  
      84Ap     5.455311    85Ap     5.875915    86Ap     6.228252  
      87Ap     6.250010    88Ap     6.346683    89Ap     6.381583  
      39App   19.430186    90Ap    19.430188    91Ap    19.430357  
      92Ap    19.486651    93Ap    19.725662    94Ap    26.721890  
      95Ap    26.862772    96Ap    26.959231    97Ap    56.640991  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72477704295062

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3805331453452254
    Two-Electron Energy =                 228.6557561023946050
    Total Energy =                       -296.7247770429506204


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.428812218230     2.102020621924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13635  B =      0.00221  C =      0.00218 [cm^-1]
  Rotational constants: A =   4087.60092  B =     66.30244  C =     65.27201 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5462338222E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72924570228764   -2.96729e+02   1.28896e-03 
   @DF-RHF iter   1:  -296.74259543287883   -1.33497e-02   1.74424e-04 
   @DF-RHF iter   2:  -296.74380935485777   -1.21392e-03   5.37877e-05 DIIS
   @DF-RHF iter   3:  -296.74397139913310   -1.62044e-04   9.05296e-06 DIIS
   @DF-RHF iter   4:  -296.74397399032603   -2.59119e-06   2.84282e-06 DIIS
   @DF-RHF iter   5:  -296.74397414781504   -1.57489e-07   1.93113e-07 DIIS
   @DF-RHF iter   6:  -296.74397415068051   -2.86548e-09   3.21726e-08 DIIS
   @DF-RHF iter   7:  -296.74397415071081   -3.02975e-11   1.22775e-08 DIIS
   @DF-RHF iter   8:  -296.74397415071331   -2.50111e-12   3.47667e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465831     2Ap    -5.314013     3Ap    -5.314012  
       1App   -5.314012     4Ap    -2.007911     5Ap    -2.007910  
       2App   -2.007910     6Ap    -2.007908     3App   -2.007908  
       7Ap    -0.608595     8Ap    -0.126896     4App   -0.126896  
       9Ap    -0.126894  

    Virtual:                                                              

      10Ap     0.098398    11Ap     0.129227    12Ap     0.150358  
      13Ap     0.178932     5App    0.180761    14Ap     0.185281  
       6App    0.186838    15Ap     0.190534    16Ap     0.199961  
      17Ap     0.208393    18Ap     0.230694     7App    0.239399  
      19Ap     0.254393     8App    0.260602    20Ap     0.261443  
      21Ap     0.275201    22Ap     0.290133    23Ap     0.290509  
       9App    0.307646    10App    0.312053    24Ap     0.315007  
      25Ap     0.332216    26Ap     0.339312    11App    0.339997  
      27Ap     0.343954    12App    0.344435    28Ap     0.349163  
      29Ap     0.354883    30Ap     0.361006    13App    0.368437  
      31Ap     0.382001    32Ap     0.390079    14App    0.395065  
      33Ap     0.403397    15App    0.404894    34Ap     0.422252  
      16App    0.425117    35Ap     0.433633    36Ap     0.450368  
      37Ap     0.463845    38Ap     0.464746    17App    0.464748  
      39Ap     0.474097    18App    0.491000    40Ap     0.501382  
      19App    0.515776    41Ap     0.516138    42Ap     0.527988  
      43Ap     0.536123    20App    0.537880    44Ap     0.542413  
      21App    0.542954    45Ap     0.551878    22App    0.552936  
      46Ap     0.564748    47Ap     0.577477    48Ap     0.587290  
      49Ap     0.609764    50Ap     0.617939    23App    0.628583  
      51Ap     0.630223    52Ap     0.643359    24App    0.646549  
      53Ap     0.658147    54Ap     0.669058    55Ap     0.694542  
      25App    0.694689    26App    0.698922    56Ap     0.713316  
      27App    0.715219    57Ap     0.717302    28App    0.719141  
      29App    0.721663    58Ap     0.724235    59Ap     0.739048  
      30App    0.741029    60Ap     0.751600    61Ap     0.767292  
      31App    0.767875    62Ap     0.772904    63Ap     0.793290  
      64Ap     0.801396    65Ap     0.820728    66Ap     0.839336  
      32App    0.843473    67Ap     0.854927    68Ap     0.856307  
      33App    0.880246    69Ap     0.884099    34App    0.895828  
      70Ap     0.939605    71Ap     0.944703    72Ap     0.950709  
      35App    0.969013    73Ap     0.984684    74Ap     1.007673  
      75Ap     1.023014    76Ap     1.064336    77Ap     1.072682  
      78Ap     1.097525    36App    1.110631    79Ap     1.166800  
      80Ap     1.213074    81Ap     1.283732    37App    1.301757  
      82Ap     1.327166    38App    1.361978    83Ap     1.365760  
      84Ap     1.386081    39App    1.386212    85Ap     1.386212  
      40App    1.386213    41App    1.386216    86Ap     1.386224  
      87Ap     1.386362    88Ap     1.388482    42App    1.393519  
      89Ap     1.408026    90Ap     1.437359    43App    1.437977  
      91Ap     1.440146    44App    1.464033    92Ap     1.465669  
      45App    1.474679    93Ap     1.489547    94Ap     1.497161  
      46App    1.504446    95Ap     1.549445    96Ap     1.551961  
      47App    1.561569    97Ap     1.571822    48App    1.592119  
      98Ap     1.600516    99Ap     1.615058   100Ap     1.626991  
      49App    1.630098    50App    1.652285   101Ap     1.661420  
     102Ap     1.667313   103Ap     1.679103    51App    1.684315  
     104Ap     1.687664    52App    1.694468   105Ap     1.696585  
     106Ap     1.715607   107Ap     1.722160    53App    1.728950  
     108Ap     1.750966    54App    1.774361   109Ap     1.787751  
     110Ap     1.803955   111Ap     1.825977   112Ap     1.854391  
      55App    1.866050   113Ap     1.866962   114Ap     1.881907  
      56App    1.910086   115Ap     1.916693    57App    2.000466  
     116Ap     2.004161    58App    2.026764   117Ap     2.026925  
      59App    2.028919   118Ap     2.035313   119Ap     2.048693  
     120Ap     2.056740   121Ap     2.118948    60App    2.134409  
     122Ap     2.135688   123Ap     2.195989    61App    2.198630  
     124Ap     2.228120    62App    2.234546   125Ap     2.346529  
     126Ap     2.372243    63App    2.436403   127Ap     2.438794  
      64App    2.449175   128Ap     2.473510   129Ap     2.528870  
     130Ap     2.558513   131Ap     2.573385    65App    2.656464  
     132Ap     2.667533    66App    2.738541   133Ap     2.762944  
     134Ap     2.842558   135Ap     2.921086   136Ap     2.947049  
     137Ap     3.107555   138Ap     3.154843   139Ap     3.167233  
     140Ap     3.283600   141Ap     3.308346   142Ap     3.515556  
     143Ap     3.565805    67App    3.694242   144Ap     3.713218  
      68App    3.748132   145Ap     3.748132    69App    3.748132  
     146Ap     3.748133    70App    3.748135   147Ap     3.748147  
     148Ap     3.748296    71App    3.769839    72App    3.813280  
      73App    3.883443   149Ap     3.900856    74App    3.906699  
      75App    3.923676    76App    3.941317   150Ap     3.965255  
      77App    3.986932   151Ap     4.001937   152Ap     4.080477  
      78App    4.082853    79App    4.092492   153Ap     4.109629  
     154Ap     4.121205   155Ap     4.182573   156Ap     4.205187  
      80App    4.241032   157Ap     4.257027   158Ap     4.287279  
      81App    4.300813   159Ap     4.306981   160Ap     4.372484  
      82App    4.381472    83App    4.423093   161Ap     4.428724  
      84App    4.450788   162Ap     4.468092   163Ap     4.506363  
      85App    4.539770   164Ap     4.543143   165Ap     4.603015  
     166Ap     4.634065    86App    4.646781    87App    4.654317  
     167Ap     4.656282    88App    4.679295   168Ap     4.698419  
      89App    4.712354   169Ap     4.724760    90App    4.744599  
      91App    4.755637   170Ap     4.765065   171Ap     4.782887  
     172Ap     4.802368   173Ap     4.839250    92App    4.843697  
     174Ap     4.849183    93App    4.852539    94App    4.883816  
      95App    4.893874   175Ap     4.898326   176Ap     4.911457  
      96App    4.911717   177Ap     4.914908    97App    4.933906  
     178Ap     4.934022    98App    4.934677   179Ap     4.946700  
      99App    4.973935   180Ap     4.986729   181Ap     5.020529  
     182Ap     5.033712   183Ap     5.065197   100App    5.077451  
     184Ap     5.083475   101App    5.102757   185Ap     5.146479  
     186Ap     5.169869   102App    5.178952   187Ap     5.238758  
     188Ap     5.242313   103App    5.288799   189Ap     5.292315  
     190Ap     5.328656   191Ap     5.369060   192Ap     5.441407  
     193Ap     5.464725   194Ap     5.496471   104App    5.500199  
     195Ap     5.544214   196Ap     5.563335   197Ap     5.613086  
     198Ap     5.685083   199Ap     5.790150   200Ap     5.840501  
     201Ap     5.865006   202Ap     5.918224   203Ap     5.937625  
     105App    5.986349   204Ap     6.069455   106App    6.099517  
     205Ap     6.210846   206Ap     6.219425   107App    6.241503  
     108App    6.324480   207Ap     6.360375   109App    6.380329  
     110App    6.458447   208Ap     6.480593   111App    6.486021  
     112App    6.522940   209Ap     6.560237   113App    6.607285  
     210Ap     6.630408   114App    6.764304   211Ap     6.769225  
     115App    6.802539   212Ap     6.804295   213Ap     6.943154  
     214Ap     6.983553   116App    7.071759   215Ap     7.126757  
     216Ap     7.144645   117App    7.211702   118App    7.305172  
     217Ap     7.313600   119App    7.348571   120App    7.391807  
     121App    7.424528   122App    7.429769   218Ap     7.467499  
     123App    7.526555   124App    7.574072   219Ap     7.603140  
     220Ap     7.680899   125App    7.758963   221Ap     7.845023  
     126App    7.910559   222Ap     7.931825   223Ap     7.968093  
     224Ap     8.062184   225Ap     8.109020   226Ap     8.179035  
     227Ap     8.341799   228Ap     8.381930   229Ap     8.690178  
     230Ap     8.731538   231Ap     8.834232   232Ap     8.862762  
     233Ap     8.939155   234Ap     9.442370   235Ap     9.471454  
     236Ap     9.519822   237Ap     9.593403   238Ap     9.814128  
     239Ap     9.843511   240Ap    11.494104   241Ap    11.678466  
     242Ap    14.949379   243Ap    14.993833   244Ap    15.352944  
     127App   35.494041   245Ap    35.494710   246Ap    35.504016  
     247Ap    43.701356   248Ap    67.378452   249Ap    67.571860  
     250Ap    94.695125   251Ap    94.769717   252Ap    95.231590  
     253Ap   118.939103  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74397415071331

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6145559715023410
    Two-Electron Energy =                 227.8705818207890275
    Total Energy =                       -296.7439741507133135



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:   350.9605      Y:    99.3061      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -365.0016      Y:  -103.2790      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -14.0411      Y:    -3.9729      Z:     0.0000     Total:    14.5923

  Dipole Moment: [D]
     X:   -35.6889      Y:   -10.0982      Z:     0.0000     Total:    37.0900


*** tstop() called on g5 at Tue Mar 12 16:21:03 2019
Module time:
	user time   =      53.00 seconds =       0.88 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         17 seconds =       0.28 minutes
Total time:
	user time   =    8517.27 seconds =     141.95 minutes
	system time =     142.13 seconds =       2.37 minutes
	total time  =       3033 seconds =      50.55 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:21:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7439741507133135 [Eh]
	 Singles Energy            =      -0.0000000000000044 [Eh]
	 Same-Spin Energy          =      -0.2115003181499774 [Eh]
	 Opposite-Spin Energy      =      -0.3798233205040721 [Eh]
	 Correlation Energy        =      -0.5913236386540539 [Eh]
	 Total Energy              =    -297.3352977893673597 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705001060499924 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4557879846048866 [Eh]
	 SCS Correlation Energy    =      -0.5262880906548835 [Eh]
	 SCS Total Energy          =    -297.2702622413681866 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:21:07 2019
Module time:
	user time   =      11.83 seconds =       0.20 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8529.10 seconds =     142.15 minutes
	system time =     142.51 seconds =       2.38 minutes
	total time  =       3037 seconds =      50.62 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33529778936736)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:21:07 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.428812218230     2.102020621924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13635  B =      0.00221  C =      0.00218 [cm^-1]
  Rotational constants: A =   4087.60092  B =     66.30244  C =     65.27201 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798547351E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127082247295   -2.41091e+02   8.09766e-02 
   @DF-RHF iter   1:  -243.22959479507847   -2.13832e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106719907028   -1.31472e-01   4.24447e-03 DIIS
   @DF-RHF iter   3:  -243.38496524108288   -2.38980e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723331780099   -2.26808e-03   2.55717e-04 DIIS
   @DF-RHF iter   5:  -243.38738347918365   -1.50161e-04   9.28278e-05 DIIS
   @DF-RHF iter   6:  -243.38740844978582   -2.49706e-05   2.13371e-05 DIIS
   @DF-RHF iter   7:  -243.38740970007228   -1.25029e-06   5.92158e-06 DIIS
   @DF-RHF iter   8:  -243.38740978873747   -8.86652e-08   1.57443e-06 DIIS
   @DF-RHF iter   9:  -243.38740979538449   -6.64701e-09   4.50711e-07 DIIS
   @DF-RHF iter  10:  -243.38740979596761   -5.83128e-10   1.55621e-07 DIIS
   @DF-RHF iter  11:  -243.38740979603324   -6.56257e-11   4.43411e-08 DIIS
   @DF-RHF iter  12:  -243.38740979603966   -6.42331e-12   1.71310e-08 DIIS
   @DF-RHF iter  13:  -243.38740979604080   -1.13687e-12   5.94657e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.013786     5App    0.006777    18Ap     0.023000  
      19Ap     0.028730    20Ap     0.054365    21Ap     0.079261  
      22Ap     0.094110    23Ap     0.115182     6App    0.116607  
      24Ap     0.121014    25Ap     0.182177    26Ap     0.185471  
      27Ap     0.187333     7App    0.187480    28Ap     0.222508  
      29Ap     0.313916    30Ap     0.324536    31Ap     0.368677  
       8App    0.470427    32Ap     0.496675    33Ap     0.519148  
       9App    0.533818    34Ap     0.545031    35Ap     0.564725  
      36Ap     0.574473    37Ap     0.696919    38Ap     0.701325  
      10App    0.723508    39Ap     0.724387    40Ap     0.742659  
      41Ap     0.775870    42Ap     0.787621    11App    0.817742  
      12App    0.839295    43Ap     0.860557    44Ap     0.884562  
      45Ap     0.911038    13App    0.927060    46Ap     0.934836  
      47Ap     0.945466    48Ap     1.004807    49Ap     1.005143  
      14App    1.005216    15App    1.006141    50Ap     1.006142  
      51Ap     1.099582    52Ap     1.106245    53Ap     1.107257  
      16App    1.107339    54Ap     1.119199    55Ap     1.194983  
      17App    1.219654    18App    1.288362    56Ap     1.296537  
      19App    1.300197    20App    1.378068    21App    1.397811  
      57Ap     1.404409    58Ap     1.433812    59Ap     1.514932  
      22App    1.618360    23App    1.666594    60Ap     1.743717  
      61Ap     1.785063    24App    1.849555    62Ap     1.882320  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975870    66Ap     2.000925  
      67Ap     2.012881    27App    2.066013    68Ap     2.093270  
      69Ap     2.106237    70Ap     2.164323    71Ap     2.269366  
      72Ap     2.330399    73Ap     2.414480    28App    2.423634  
      74Ap     2.430789    75Ap     2.500134    76Ap     2.561430  
      29App    2.595255    77Ap     2.629539    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801478  
      33App    2.927552    34App    2.972886    79Ap     3.067574  
      35App    3.115648    80Ap     3.138221    81Ap     3.164563  
      82Ap     3.182218    83Ap     3.257414    84Ap     3.337765  
      85Ap     3.386067    86Ap     3.419361    87Ap     3.808490  
      88Ap     3.872615    89Ap     7.756360    90Ap     7.756660  
      36App    7.756681    91Ap     9.171838    92Ap    10.188373  
      93Ap    10.188434    37App   10.188447    38App   10.188626  
      94Ap    10.188626    95Ap    53.971139    39App   53.971166  
      96Ap    53.971243    97Ap   128.355066  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740979604080

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388065946022834
    Two-Electron Energy =                 266.1083649142341301
    Total Energy =                       -243.3874097960407994


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.428812218230     2.102020621924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13635  B =      0.00221  C =      0.00218 [cm^-1]
  Rotational constants: A =   4087.60092  B =     66.30244  C =     65.27201 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5462338222E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52227121860366   -2.43522e+02   1.33510e-02 
   @DF-RHF iter   1:  -243.66289373145739   -1.40623e-01   4.22312e-04 
   @DF-RHF iter   2:  -243.66382939117273   -9.35660e-04   7.48201e-05 DIIS
   @DF-RHF iter   3:  -243.66389306364212   -6.36725e-05   2.75766e-05 DIIS
   @DF-RHF iter   4:  -243.66390252569232   -9.46205e-06   7.09486e-06 DIIS
   @DF-RHF iter   5:  -243.66390348725213   -9.61560e-07   1.83264e-06 DIIS
   @DF-RHF iter   6:  -243.66390353902534   -5.17732e-08   6.80352e-07 DIIS
   @DF-RHF iter   7:  -243.66390354773517   -8.70983e-09   1.35953e-07 DIIS
   @DF-RHF iter   8:  -243.66390354807896   -3.43789e-10   5.52811e-08 DIIS
   @DF-RHF iter   9:  -243.66390354813601   -5.70424e-11   1.33694e-08 DIIS
   @DF-RHF iter  10:  -243.66390354814169   -5.68434e-12   5.25717e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787251  
       4Ap   -11.595720     5Ap   -11.440112     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745548    16Ap    -0.727185  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084387    18Ap    -0.058119    19Ap    -0.049349  
      20Ap    -0.026225     5App   -0.022109    21Ap    -0.020729  
       6App   -0.012206    22Ap    -0.009336    23Ap    -0.006153  
      24Ap    -0.003032    25Ap     0.011596     7App    0.017194  
      26Ap     0.038270     8App    0.047453    27Ap     0.048209  
      28Ap     0.059809     9App    0.060904    29Ap     0.074921  
      10App    0.077939    30Ap     0.097427    31Ap     0.101923  
      11App    0.112258    32Ap     0.114553    33Ap     0.122951  
      12App    0.125316    34Ap     0.129491    13App    0.130639  
      35Ap     0.130687    14App    0.144234    36Ap     0.147083  
      37Ap     0.151806    15App    0.152570    38Ap     0.160370  
      39Ap     0.163259    40Ap     0.168702    41Ap     0.175623  
      16App    0.176112    17App    0.187603    42Ap     0.202896  
      43Ap     0.205780    44Ap     0.217618    45Ap     0.221261  
      18App    0.222098    46Ap     0.231943    47Ap     0.238820  
      48Ap     0.253385    19App    0.254566    49Ap     0.269277  
      20App    0.270261    50Ap     0.273662    51Ap     0.292246  
      52Ap     0.301100    21App    0.303574    53Ap     0.314434  
      54Ap     0.316229    55Ap     0.326495    22App    0.329027  
      23App    0.335269    56Ap     0.343406    57Ap     0.357778  
      58Ap     0.372875    59Ap     0.374509    24App    0.377502  
      60Ap     0.397230    25App    0.404800    61Ap     0.406068  
      62Ap     0.416204    63Ap     0.424407    64Ap     0.428781  
      26App    0.439830    65Ap     0.442435    66Ap     0.457072  
      27App    0.470332    67Ap     0.479793    28App    0.509247  
      68Ap     0.514101    69Ap     0.524907    29App    0.537342  
      70Ap     0.556451    30App    0.557725    71Ap     0.567787  
      31App    0.604751    72Ap     0.606467    32App    0.608752  
      73Ap     0.616061    74Ap     0.617987    75Ap     0.637158  
      33App    0.637217    76Ap     0.638531    34App    0.638987  
      77Ap     0.650921    35App    0.651357    78Ap     0.659265  
      79Ap     0.687564    80Ap     0.702520    81Ap     0.712137  
      36App    0.737620    82Ap     0.744604    83Ap     0.754729  
      37App    0.758155    84Ap     0.767155    85Ap     0.783761  
      38App    0.784544    86Ap     0.804199    87Ap     0.807681  
      88Ap     0.835227    89Ap     0.862561    90Ap     0.877980  
      91Ap     0.914583    39App    0.927045    92Ap     0.938244  
      93Ap     0.952254    40App    0.960967    94Ap     0.973467  
      41App    0.980064    95Ap     1.000353    96Ap     1.013277  
      97Ap     1.030337    42App    1.054798    98Ap     1.064058  
      43App    1.065193    44App    1.088758    99Ap     1.099192  
      45App    1.110607   100Ap     1.122560   101Ap     1.135715  
      46App    1.164410   102Ap     1.171682   103Ap     1.197325  
      47App    1.204312   104Ap     1.220925    48App    1.238387  
     105Ap     1.281042    49App    1.284145   106Ap     1.298067  
     107Ap     1.335833   108Ap     1.364748    50App    1.365608  
     109Ap     1.377144   110Ap     1.404472   111Ap     1.434625  
     112Ap     1.458061   113Ap     1.489495    51App    1.503937  
     114Ap     1.513128    52App    1.548081   115Ap     1.567484  
     116Ap     1.597370   117Ap     1.618209   118Ap     1.632338  
      53App    1.639398   119Ap     1.664762    54App    1.676934  
      55App    1.712902   120Ap     1.730998   121Ap     1.843376  
      56App    1.849709    57App    1.885203   122Ap     1.885998  
      58App    1.890841   123Ap     1.896303   124Ap     1.898153  
      59App    1.898189   125Ap     1.898572    60App    1.898574  
     126Ap     1.899224    61App    1.899224   127Ap     1.900900  
     128Ap     1.929102   129Ap     1.942561    62App    1.978264  
     130Ap     1.984748   131Ap     1.989839   132Ap     2.000608  
     133Ap     2.036712   134Ap     2.100459    63App    2.174420  
      64App    2.232082   135Ap     2.232198    65App    2.233246  
     136Ap     2.235579   137Ap     2.242953   138Ap     2.253379  
     139Ap     2.294780   140Ap     2.382989   141Ap     2.405185  
     142Ap     2.442262   143Ap     2.527447    66App    2.546042  
      67App    2.601436   144Ap     2.621534    68App    2.688934  
     145Ap     2.738070   146Ap     2.797146   147Ap     2.823195  
     148Ap     2.874492    69App    2.883656   149Ap     2.902037  
     150Ap     2.925871   151Ap     2.972102    70App    2.991843  
      71App    3.001614   152Ap     3.027715   153Ap     3.042159  
     154Ap     3.054147    72App    3.064152    73App    3.137934  
     155Ap     3.156423    74App    3.157876    75App    3.185899  
     156Ap     3.201968   157Ap     3.232637   158Ap     3.266911  
     159Ap     3.278201    76App    3.281055   160Ap     3.283500  
      77App    3.294110    78App    3.299015    79App    3.325405  
     161Ap     3.329474    80App    3.350928   162Ap     3.360703  
     163Ap     3.415495   164Ap     3.425500   165Ap     3.462524  
      81App    3.486640    82App    3.521522   166Ap     3.546142  
     167Ap     3.564640   168Ap     3.586154    83App    3.589522  
      84App    3.628872   169Ap     3.637521    85App    3.657089  
     170Ap     3.662651   171Ap     3.691589    86App    3.735183  
     172Ap     3.742014   173Ap     3.798624    87App    3.822347  
     174Ap     3.875864    88App    3.901444   175Ap     3.929245  
      89App    3.932188   176Ap     3.942321    90App    4.017939  
     177Ap     4.031631    91App    4.042432   178Ap     4.049442  
     179Ap     4.089632   180Ap     4.104318    92App    4.124321  
     181Ap     4.127059    93App    4.179256   182Ap     4.203922  
      94App    4.206244    95App    4.215066   183Ap     4.221199  
     184Ap     4.233848    96App    4.238957   185Ap     4.270362  
      97App    4.287567   186Ap     4.307051    98App    4.344113  
     187Ap     4.355106    99App    4.386689   188Ap     4.427406  
     189Ap     4.429747   100App    4.453868   190Ap     4.463974  
     191Ap     4.504053   192Ap     4.529866   193Ap     4.560726  
     194Ap     4.576614   195Ap     4.603408   196Ap     4.625937  
     101App    4.670775   197Ap     4.711810   198Ap     4.820820  
     199Ap     4.867159   200Ap     4.916976   201Ap     4.939223  
     202Ap     4.943127   102App    4.962634   103App    4.980841  
     203Ap     4.990585   104App    5.013939   204Ap     5.026397  
     105App    5.039872   106App    5.072595   205Ap     5.108851  
     107App    5.141801   108App    5.201879   206Ap     5.242030  
     109App    5.270682   207Ap     5.270842   208Ap     5.333462  
     209Ap     5.384265   110App    5.392868   111App    5.398925  
     210Ap     5.455686   211Ap     5.495436   112App    5.515796  
     212Ap     5.554590   213Ap     5.565561   113App    5.571018  
     114App    5.610144   214Ap     5.632341   215Ap     5.672038  
     115App    5.744038   216Ap     5.772746   116App    5.794937  
     217Ap     5.818058   117App    5.850760   118App    5.866590  
     218Ap     5.883877   219Ap     5.940083   220Ap     5.985534  
     119App    6.012843   221Ap     6.032625   120App    6.085121  
     222Ap     6.104857   223Ap     6.147615   224Ap     6.168751  
     225Ap     6.315001   226Ap     6.441110   227Ap     6.597998  
     228Ap     6.734301   229Ap     6.812429   230Ap     6.968558  
     231Ap     7.046338   232Ap     7.122603   233Ap     7.160025  
     234Ap     7.318378   121App   10.060310   235Ap    10.061207  
     236Ap    10.073552   237Ap    10.122113   122App   10.122124  
     238Ap    10.122183   123App   10.122210   239Ap    10.122216  
     124App   10.122362   240Ap    10.122362   125App   12.598825  
     241Ap    12.598947   126App   12.600138   242Ap    12.604956  
     243Ap    12.618206   244Ap    16.905945   245Ap    24.411372  
     246Ap    24.733692   247Ap    34.009032   248Ap    34.067752  
     249Ap    34.514649   127App   84.052101   250Ap    84.052880  
     251Ap    84.063740   252Ap    88.077038   253Ap   288.895090  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390354814169

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988719791059566
    Two-Electron Energy =                 266.3919365466368845
    Total Energy =                       -243.6639035481417181



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:21:26 2019
Module time:
	user time   =      57.01 seconds =       0.95 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    8586.13 seconds =     143.10 minutes
	system time =     143.22 seconds =       2.39 minutes
	total time  =       3056 seconds =      50.93 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:21:26 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639035481416897 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392642745637995 [Eh]
	 Opposite-Spin Energy      =      -0.8066716708326798 [Eh]
	 Correlation Energy        =      -1.0459359453965895 [Eh]
	 Total Energy              =    -244.7098394935382828 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797547581879332 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680060049992156 [Eh]
	 SCS Correlation Energy    =      -1.0477607631872590 [Eh]
	 SCS Total Energy          =    -244.7116643113289456 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:21:30 2019
Module time:
	user time   =      13.11 seconds =       0.22 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8599.25 seconds =     143.32 minutes
	system time =     143.67 seconds =       2.39 minutes
	total time  =       3060 seconds =      51.00 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70983949353828)

   ==> 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 g5
*** at Tue Mar 12 16:21:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.428812218230     2.102020621924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13635  B =      0.00221  C =      0.00218 [cm^-1]
  Rotational constants: A =   4087.60092  B =     66.30244  C =     65.27201 [MHz]
  Nuclear repulsion =  262.618179631890200

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798547351E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41530052872241   -2.88415e+02   2.50194e-01 
   @DF-RHF iter   1:  -416.73194033041648   -1.28317e+02   2.45190e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -409.10661063556194    7.62533e+00   2.07081e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.08929230478918   -9.49827e+01   1.15239e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -429.37681348935854    7.47125e+01   8.93437e-02 DIIS
   @DF-RHF iter   5:  -389.52180409649623    3.98550e+01   1.48620e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   6:  -390.01158413879273   -4.89780e-01   1.48548e-01 DIIS
   @DF-RHF iter   7:  -476.87434335578314   -8.68628e+01   1.09008e-01 DIIS
   @DF-RHF iter   8:  -477.58505666659528   -7.10713e-01   1.04873e-01 DIIS
   @DF-RHF iter   9:  -477.76511722777099   -1.80061e-01   1.08186e-01 DIIS
   @DF-RHF iter  10:  -477.93427379473150   -1.69157e-01   1.07891e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter  11:  -478.11344235270593   -1.79169e-01   1.07630e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter  12:  -425.08777750636494    5.30257e+01   1.32010e-01 DIIS
   @DF-RHF iter  13:  -499.99587997560536   -7.49081e+01   8.88598e-02 DIIS
   @DF-RHF iter  14:  -501.32453819557702   -1.32866e+00   8.48848e-02 DIIS
   @DF-RHF iter  15:  -502.44966371523833   -1.12513e+00   8.29248e-02 DIIS
   @DF-RHF iter  16:  -519.50874432705814   -1.70591e+01   6.56980e-02 DIIS
   @DF-RHF iter  17:  -521.13612480940867   -1.62738e+00   5.86755e-02 DIIS
   @DF-RHF iter  18:  -523.06291612475979   -1.92679e+00   4.93096e-02 DIIS
   @DF-RHF iter  19:  -539.95500056135063   -1.68921e+01   1.04006e-02 DIIS
   @DF-RHF iter  20:  -540.16579725087468   -2.10797e-01   4.02585e-03 DIIS
   @DF-RHF iter  21:  -540.17898419951507   -1.31869e-02   1.65779e-03 DIIS
   @DF-RHF iter  22:  -540.18297849462647   -3.99430e-03   7.42837e-04 DIIS
   @DF-RHF iter  23:  -540.18380125302508   -8.22758e-04   3.31511e-04 DIIS
   @DF-RHF iter  24:  -540.18400613967481   -2.04887e-04   9.79773e-05 DIIS
   @DF-RHF iter  25:  -540.18402308473287   -1.69451e-05   1.45709e-05 DIIS
   @DF-RHF iter  26:  -540.18402364401493   -5.59282e-07   3.89224e-06 DIIS
   @DF-RHF iter  27:  -540.18402368302452   -3.90096e-08   1.32322e-06 DIIS
   @DF-RHF iter  28:  -540.18402368712100   -4.09648e-09   4.59261e-07 DIIS
   @DF-RHF iter  29:  -540.18402368756688   -4.45880e-10   9.54404e-08 DIIS
   @DF-RHF iter  30:  -540.18402368759348   -2.66027e-11   2.67366e-08 DIIS
   @DF-RHF iter  31:  -540.18402368759610   -2.61480e-12   9.69398e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.729045     2Ap   -15.721087     3Ap   -15.717765  
       4Ap   -11.531231     5Ap   -11.383191     6Ap    -7.504777  
       7Ap    -5.353295     8Ap    -5.353090     1App   -5.353077  
       9Ap    -2.046811    10Ap    -2.046744     2App   -2.046730  
       3App   -2.046522    11Ap    -2.046522    12Ap    -1.455779  
      13Ap    -1.320041    14Ap    -1.306022    15Ap    -1.068883  
      16Ap    -0.969399    17Ap    -0.909955    18Ap    -0.870454  
      19Ap    -0.797379    20Ap    -0.790280     4App   -0.759743  
      21Ap    -0.732974     5App   -0.680656    22Ap    -0.662652  
      23Ap    -0.652409     6App   -0.555737     7App   -0.524003  
      24Ap    -0.175144    25Ap    -0.173535     8App   -0.173426  

    Virtual:                                                              

      26Ap     0.055657     9App    0.075778    27Ap     0.089718  
      28Ap     0.103793    29Ap     0.127788    30Ap     0.145748  
      10App    0.176630    31Ap     0.179453    32Ap     0.192273  
      33Ap     0.251935    34Ap     0.290742    35Ap     0.384646  
      36Ap     0.393194    37Ap     0.436911    11App    0.536016  
      38Ap     0.564278    39Ap     0.585858    40Ap     0.597767  
      12App    0.602215    41Ap     0.614132    42Ap     0.631906  
      43Ap     0.651523    44Ap     0.751542    45Ap     0.753993  
      13App    0.754189    46Ap     0.759812    47Ap     0.768485  
      14App    0.786136    48Ap     0.793640    49Ap     0.807964  
      50Ap     0.820671    51Ap     0.821001    15App    0.821074  
      16App    0.821959    52Ap     0.821960    53Ap     0.840492  
      54Ap     0.864466    17App    0.885287    18App    0.910455  
      55Ap     0.931743    56Ap     0.953873    19App    0.997006  
      57Ap     1.006925    58Ap     1.010510    59Ap     1.169517  
      60Ap     1.186649    61Ap     1.265055    20App    1.286497  
      21App    1.356485    62Ap     1.366534    22App    1.371488  
      23App    1.448018    24App    1.468120    63Ap     1.475311  
      64Ap     1.501805    65Ap     1.581712    25App    1.681362  
      26App    1.734921    66Ap     1.811810    67Ap     1.856585  
      27App    1.916020    68Ap     1.948428    28App    1.958303  
      69Ap     1.994530    29App    2.010319    70Ap     2.020130  
      71Ap     2.044019    72Ap     2.073101    73Ap     2.079090  
      30App    2.132642    74Ap     2.163726    75Ap     2.175703  
      76Ap     2.232610    77Ap     2.338969    78Ap     2.398756  
      79Ap     2.489731    31App    2.489956    80Ap     2.494736  
      81Ap     2.567551    82Ap     2.630380    32App    2.665873  
      83Ap     2.698111    33App    2.722606    34App    2.754415  
      35App    2.846828    84Ap     2.866727    36App    2.995652  
      37App    3.042990    85Ap     3.134129    38App    3.180946  
      86Ap     3.205039    87Ap     3.233730    88Ap     3.254291  
      89Ap     3.326280    90Ap     3.409844    91Ap     3.455102  
      92Ap     3.488188    93Ap     3.879946    94Ap     3.941481  
      95Ap    19.358016    96Ap    19.358172    39App   19.358182  
      97Ap    56.568868  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.18402368759610

   => Energetics <=

    Nuclear Repulsion Energy =            262.6181796318902002
    One-Electron Energy =               -1368.6876947264113369
    Two-Electron Energy =                 565.8854914069250981
    Total Energy =                       -540.1840236875960954


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.428812218230     2.102020621924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13635  B =      0.00221  C =      0.00218 [cm^-1]
  Rotational constants: A =   4087.60092  B =     66.30244  C =     65.27201 [MHz]
  Nuclear repulsion =  262.618179631890200

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5462338222E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.32333320087309   -5.40323e+02   1.34134e-02 
   @DF-RHF iter   1:  -540.47798479953133   -1.54652e-01   4.59369e-04 
   @DF-RHF iter   2:  -540.48020599339952   -2.22119e-03   9.45848e-05 DIIS
   @DF-RHF iter   3:  -540.48043148429156   -2.25491e-04   3.58669e-05 DIIS
   @DF-RHF iter   4:  -540.48045972848377   -2.82442e-05   1.10715e-05 DIIS
   @DF-RHF iter   5:  -540.48046442867724   -4.70019e-06   2.52462e-06 DIIS
   @DF-RHF iter   6:  -540.48046465523078   -2.26554e-07   1.06002e-06 DIIS
   @DF-RHF iter   7:  -540.48046470736858   -5.21378e-08   2.42815e-07 DIIS
   @DF-RHF iter   8:  -540.48046471160239   -4.23381e-09   1.05602e-07 DIIS
   @DF-RHF iter   9:  -540.48046471207863   -4.76234e-10   2.16788e-08 DIIS
   @DF-RHF iter  10:  -540.48046471209909   -2.04636e-11   8.15122e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.723209     2Ap   -15.717274     3Ap   -15.711753  
       4Ap   -11.524581     5Ap   -11.374535     6Ap    -7.539212  
       7Ap    -5.387596     8Ap    -5.387292     1App   -5.387275  
       9Ap    -2.081517    10Ap    -2.081410     2App   -2.081390  
       3App   -2.081055    11Ap    -2.081055    12Ap    -1.464242  
      13Ap    -1.329478    14Ap    -1.316050    15Ap    -1.074576  
      16Ap    -0.972170    17Ap    -0.905873    18Ap    -0.866710  
      19Ap    -0.792949    20Ap    -0.786085     4App   -0.756829  
      21Ap    -0.727913    22Ap    -0.681706     5App   -0.677975  
      23Ap    -0.660627     6App   -0.552804     7App   -0.521189  
      24Ap    -0.200591    25Ap    -0.199591     8App   -0.199512  

    Virtual:                                                              

      26Ap    -0.014742    27Ap     0.013856    28Ap     0.025742  
       9App    0.054092    29Ap     0.054625    30Ap     0.055240  
      31Ap     0.064392    10App    0.075317    32Ap     0.103853  
      11App    0.109994    33Ap     0.114571    34Ap     0.120186  
      12App    0.122148    35Ap     0.125285    13App    0.129568  
      36Ap     0.136999    37Ap     0.152882    14App    0.158495  
      38Ap     0.169393    39Ap     0.173072    15App    0.177779  
      40Ap     0.184717    41Ap     0.201565    16App    0.209891  
      42Ap     0.221250    43Ap     0.227634    44Ap     0.232914  
      45Ap     0.239604    17App    0.249321    46Ap     0.251942  
      18App    0.253026    47Ap     0.264717    48Ap     0.268599  
      19App    0.269275    49Ap     0.275570    20App    0.276041  
      50Ap     0.283511    51Ap     0.288545    21App    0.291151  
      52Ap     0.298005    53Ap     0.308165    54Ap     0.314792  
      22App    0.317888    55Ap     0.337712    56Ap     0.338430  
      23App    0.343789    57Ap     0.362132    24App    0.373367  
      58Ap     0.377887    59Ap     0.382326    25App    0.392357  
      60Ap     0.393830    61Ap     0.397797    26App    0.401836  
      62Ap     0.415231    63Ap     0.425436    64Ap     0.440885  
      65Ap     0.443360    27App    0.445756    66Ap     0.462093  
      67Ap     0.471093    28App    0.473182    29App    0.475878  
      68Ap     0.480153    69Ap     0.488053    70Ap     0.492293  
      71Ap     0.494284    72Ap     0.497200    30App    0.505831  
      73Ap     0.512264    74Ap     0.526703    31App    0.543827  
      75Ap     0.559287    32App    0.580292    76Ap     0.587528  
      77Ap     0.595270    33App    0.604546    34App    0.626787  
      78Ap     0.628150    79Ap     0.639200    80Ap     0.644296  
      35App    0.644622    36App    0.647840    81Ap     0.652344  
      82Ap     0.668854    37App    0.678892    83Ap     0.688636  
      84Ap     0.709019    38App    0.715872    85Ap     0.753490  
      86Ap     0.773534    87Ap     0.779098    39App    0.802322  
      88Ap     0.810098    89Ap     0.819732    40App    0.828919  
      90Ap     0.833230    91Ap     0.844944    41App    0.854626  
      92Ap     0.866573    93Ap     0.873377    94Ap     0.896429  
      95Ap     0.923214    96Ap     0.932454    97Ap     0.955146  
      98Ap     0.987342    42App    0.994592    99Ap     1.010521  
     100Ap     1.020284    43App    1.028451   101Ap     1.044072  
      44App    1.052433   102Ap     1.069656   103Ap     1.085866  
     104Ap     1.099582    45App    1.123255    46App    1.133573  
     105Ap     1.136290    47App    1.157805    48App    1.181703  
     106Ap     1.191722   107Ap     1.207215    49App    1.237253  
     108Ap     1.238331   109Ap     1.266044    50App    1.272200  
     110Ap     1.294619    51App    1.306928   111Ap     1.312600  
      52App    1.312631   112Ap     1.312857    53App    1.313016  
     113Ap     1.313031    54App    1.313666   114Ap     1.313666  
      55App    1.352512   115Ap     1.352771   116Ap     1.365680  
     117Ap     1.405966    56App    1.435310   118Ap     1.435571  
     119Ap     1.443743   120Ap     1.475648   121Ap     1.502494  
     122Ap     1.531328   123Ap     1.565099    57App    1.573837  
     124Ap     1.583784    58App    1.617475    59App    1.621768  
     125Ap     1.622730   126Ap     1.634284   127Ap     1.644351  
     128Ap     1.673485   129Ap     1.686076   130Ap     1.699085  
      60App    1.705482   131Ap     1.734672    61App    1.747608  
      62App    1.780744   132Ap     1.796705   133Ap     1.915048  
      63App    1.920280    64App    1.954092   134Ap     1.954588  
      65App    1.955663    66App    1.960448   135Ap     1.961385  
     136Ap     1.977294   137Ap     1.997539   138Ap     2.011409  
      67App    2.049585   139Ap     2.052216   140Ap     2.061113  
     141Ap     2.072890   142Ap     2.107893   143Ap     2.171794  
      68App    2.242752   144Ap     2.312418   145Ap     2.365683  
     146Ap     2.453674   147Ap     2.475604   148Ap     2.513038  
     149Ap     2.599024    69App    2.617116    70App    2.671591  
     150Ap     2.692030    71App    2.759064   151Ap     2.809790  
     152Ap     2.866071   153Ap     2.890794   154Ap     2.947199  
      72App    2.949316   155Ap     2.974764   156Ap     2.993149  
     157Ap     3.043512    73App    3.057310    74App    3.070734  
     158Ap     3.096577   159Ap     3.111617   160Ap     3.125240  
      75App    3.135164    76App    3.204052    77App    3.224191  
     161Ap     3.226238    78App    3.257081   162Ap     3.271036  
     163Ap     3.303676   164Ap     3.337099    79App    3.352425  
     165Ap     3.353161   166Ap     3.353567    80App    3.363945  
      81App    3.368701    82App    3.394694   167Ap     3.396723  
      83App    3.422256   168Ap     3.428173   169Ap     3.484656  
     170Ap     3.495724   171Ap     3.533857    84App    3.551463  
      85App    3.590661   172Ap     3.617375   173Ap     3.635103  
     174Ap     3.656043    86App    3.661452   175Ap     3.674540  
      87App    3.674566   176Ap     3.674741    88App    3.674794  
     177Ap     3.674810    89App    3.675192   178Ap     3.675192  
      90App    3.696075   179Ap     3.709492    91App    3.724239  
     180Ap     3.732342   181Ap     3.761126    92App    3.807279  
     182Ap     3.813861   183Ap     3.865782    93App    3.891945  
     184Ap     3.942872    94App    3.969782   185Ap     3.996854  
      95App    4.008310   186Ap     4.011453    96App    4.086316  
     187Ap     4.102409    97App    4.113142   188Ap     4.119119  
     189Ap     4.163610   190Ap     4.196207    98App    4.196516  
      99App    4.246804   191Ap     4.273909   100App    4.274316  
     101App    4.289865   192Ap     4.290321   193Ap     4.301467  
     102App    4.308531   194Ap     4.341563   103App    4.358132  
     195Ap     4.381017   104App    4.413379   196Ap     4.423404  
     105App    4.454930   197Ap     4.497647   198Ap     4.497828  
     106App    4.520095   199Ap     4.534781   200Ap     4.572128  
     201Ap     4.600932   202Ap     4.630600   203Ap     4.647795  
     204Ap     4.673025   205Ap     4.695210   107App    4.737218  
     206Ap     4.784140   207Ap     4.841334   208Ap     4.888514  
     209Ap     4.939711   210Ap     4.983810   211Ap     5.007784  
     212Ap     5.017283   108App    5.036966   109App    5.047701  
     213Ap     5.062384   110App    5.082586   214Ap     5.096012  
     111App    5.110122   112App    5.146846   215Ap     5.181378  
     113App    5.210830   114App    5.269981   216Ap     5.312069  
     217Ap     5.337233   115App    5.338586   218Ap     5.405256  
     219Ap     5.451733   116App    5.464332   117App    5.467278  
     220Ap     5.525318   221Ap     5.564833   118App    5.586613  
     222Ap     5.624343   223Ap     5.634606   119App    5.636389  
     120App    5.679594   224Ap     5.699615   225Ap     5.742383  
     121App    5.814844   226Ap     5.841371   122App    5.865321  
     227Ap     5.888795   123App    5.916983   124App    5.936557  
     228Ap     5.950735   229Ap     6.013599   230Ap     6.057989  
     125App    6.086321   231Ap     6.103842   126App    6.155515  
     232Ap     6.173850   233Ap     6.218125   234Ap     6.239093  
     235Ap     6.386608   236Ap     6.513262   237Ap     6.669925  
     238Ap     6.803832   239Ap     6.885195   240Ap     7.042174  
     241Ap     7.118256   242Ap     7.193773   243Ap     7.230035  
     244Ap     7.389849   245Ap    24.482329   246Ap    24.799482  
     247Ap    34.078417   248Ap    34.141082   249Ap    34.585930  
     127App   35.420747   250Ap    35.421408   251Ap    35.430548  
     252Ap    43.627991   253Ap   118.865726  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.48046471209909

   => Energetics <=

    Nuclear Repulsion Energy =            262.6181796318902002
    One-Electron Energy =               -1368.5052312910133878
    Two-Electron Energy =                 565.4065869470241523
    Total Energy =                       -540.4804647120990921



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:   350.9605      Y:    99.3061      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -364.4308      Y:  -102.5641      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.4703      Y:    -3.2581      Z:     0.0000     Total:    13.8587

  Dipole Moment: [D]
     X:   -34.2382      Y:    -8.2812      Z:     0.0000     Total:    35.2254


*** tstop() called on g5 at Tue Mar 12 16:21:50 2019
Module time:
	user time   =      61.78 seconds =       1.03 minutes
	system time =       0.89 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    8661.06 seconds =     144.35 minutes
	system time =     144.56 seconds =       2.41 minutes
	total time  =       3080 seconds =      51.33 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:21:50 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4804647120990921 [Eh]
	 Singles Energy            =      -0.0000000000001303 [Eh]
	 Same-Spin Energy          =      -0.4508935458132943 [Eh]
	 Opposite-Spin Energy      =      -1.1866529058608843 [Eh]
	 Correlation Energy        =      -1.6375464516743090 [Eh]
	 Total Energy              =    -542.1180111637734171 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1502978486044314 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4239834870330612 [Eh]
	 SCS Correlation Energy    =      -1.5742813356376231 [Eh]
	 SCS Total Energy          =    -542.0547460477366712 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:21:55 2019
Module time:
	user time   =      16.27 seconds =       0.27 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8677.33 seconds =     144.62 minutes
	system time =     145.13 seconds =       2.42 minutes
	total time  =       3085 seconds =      51.42 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.11801116377342)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045137282906        0.000000000000        0.000000000000
        2     -542.118011163773      -45.729052546379      -45.729052546379

   => 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]: 5.8   -45.729053
Molecule: Setting geometry variable R to 5.900000


   ===> 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 g5
*** at Tue Mar 12 16:21:55 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.528640997854     2.107869960233     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13624  B =      0.00216  C =      0.00212 [cm^-1]
  Rotational constants: A =   4084.25192  B =     64.66911  C =     63.68763 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798553019E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96885082962916   -3.09689e+01   2.38751e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -153.05742737712038   -1.22089e+02   2.68941e-01 
   @DF-RHF iter   2:  -290.16768650109725   -1.37110e+02   1.56784e-01 DIIS
   @DF-RHF iter   3:  -295.11718590182693   -4.94950e+00   3.32908e-02 DIIS
   @DF-RHF iter   4:  -296.67816116346188   -1.56098e+00   8.12267e-03 DIIS
   @DF-RHF iter   5:  -296.72210033316338   -4.39392e-02   1.64309e-03 DIIS
   @DF-RHF iter   6:  -296.72475390878441   -2.65358e-03   1.06702e-04 DIIS
   @DF-RHF iter   7:  -296.72477006233794   -1.61536e-05   1.88807e-05 DIIS
   @DF-RHF iter   8:  -296.72477039894653   -3.36609e-07   1.63576e-06 DIIS
   @DF-RHF iter   9:  -296.72477040201733   -3.07080e-09   1.69029e-07 DIIS
   @DF-RHF iter  10:  -296.72477040206928   -5.19549e-11   2.33885e-08 DIIS
   @DF-RHF iter  11:  -296.72477040207116   -1.87583e-12   2.44181e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432638     2Ap    -5.281019     3Ap    -5.281016  
       1App   -5.281016     4Ap    -1.974530     5Ap    -1.974529  
       2App   -1.974529     3App   -1.974526     6Ap    -1.974526  
       7Ap    -0.580268     4App   -0.101919     8Ap    -0.101919  
       9Ap    -0.101916  

    Virtual:                                                              

      10Ap     0.145656    11Ap     0.195236    12Ap     0.223413  
      13Ap     0.278982    14Ap     0.293470     5App    0.293948  
      15Ap     0.346120    16Ap     0.385167    17Ap     0.395081  
       6App    0.450767    18Ap     0.453658    19Ap     0.535153  
      20Ap     0.553718     7App    0.579726    21Ap     0.594396  
      22Ap     0.651260    23Ap     0.670028     8App    0.671484  
      24Ap     0.701922     9App    0.752597    25Ap     0.756627  
      26Ap     0.822397    27Ap     0.825364    10App    0.825367  
      28Ap     0.825527    29Ap     0.836130    30Ap     0.893420  
      31Ap     0.893422    11App    0.893422    12App    0.893422  
      32Ap     0.893422    13App    0.911276    33Ap     0.955061  
      34Ap     0.977859    35Ap     1.042193    36Ap     1.136014  
      37Ap     1.160364    38Ap     1.286671    39Ap     1.336386  
      14App    1.581948    40Ap     1.642814    41Ap     1.716350  
      42Ap     1.739508    43Ap     1.792069    44Ap     1.804098  
      45Ap     1.830553    46Ap     1.913564    47Ap     1.999349  
      15App    2.001473    16App    2.092856    17App    2.112445  
      48Ap     2.114210    49Ap     2.147491    18App    2.207753  
      50Ap     2.232819    19App    2.242584    51Ap     2.264678  
      20App    2.275279    52Ap     2.322993    21App    2.334413  
      53Ap     2.383849    54Ap     2.406337    55Ap     2.410488  
      22App    2.447214    56Ap     2.486029    23App    2.509476  
      57Ap     2.635641    58Ap     2.686498    59Ap     2.706783  
      24App    2.740232    60Ap     2.763354    61Ap     2.891941  
      25App    2.898690    26App    2.908336    62Ap     2.982749  
      63Ap     3.012483    64Ap     3.095463    27App    3.175099  
      65Ap     3.178693    66Ap     3.207292    67Ap     3.268944  
      68Ap     3.302135    69Ap     3.406770    70Ap     3.484516  
      28App    3.505824    71Ap     3.553766    72Ap     3.634284  
      73Ap     3.936171    29App    3.966471    30App    3.987984  
      31App    4.048753    32App    4.094074    33App    4.125730  
      34App    4.157679    35App    4.271498    74Ap     4.298142  
      75Ap     4.322596    36App    4.398358    76Ap     4.408472  
      37App    4.426115    77Ap     4.485087    78Ap     4.652175  
      79Ap     4.805777    80Ap     4.915835    81Ap     5.034767  
      82Ap     5.078230    38App    5.229196    83Ap     5.258910  
      84Ap     5.454434    85Ap     5.874939    86Ap     6.227511  
      87Ap     6.248944    88Ap     6.345797    89Ap     6.380609  
      39App   19.430198    90Ap    19.430200    91Ap    19.430310  
      92Ap    19.485755    93Ap    19.724985    94Ap    26.720947  
      95Ap    26.861939    96Ap    26.958278    97Ap    56.640998  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72477040207116

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3808370523754547
    Two-Electron Energy =                 228.6560666503042967
    Total Energy =                       -296.7247704020711581


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.528640997854     2.107869960233     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13624  B =      0.00216  C =      0.00212 [cm^-1]
  Rotational constants: A =   4084.25192  B =     64.66911  C =     63.68763 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5469299834E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72923975759932   -2.96729e+02   1.29064e-03 
   @DF-RHF iter   1:  -296.74259994499874   -1.33602e-02   1.74569e-04 
   @DF-RHF iter   2:  -296.74381805887157   -1.21811e-03   5.39053e-05 DIIS
   @DF-RHF iter   3:  -296.74398119051079   -1.63132e-04   9.03152e-06 DIIS
   @DF-RHF iter   4:  -296.74398379191433   -2.60140e-06   2.59967e-06 DIIS
   @DF-RHF iter   5:  -296.74398394801915   -1.56105e-07   1.92021e-07 DIIS
   @DF-RHF iter   6:  -296.74398395086246   -2.84331e-09   3.16193e-08 DIIS
   @DF-RHF iter   7:  -296.74398395088980   -2.73417e-11   1.15151e-08 DIIS
   @DF-RHF iter   8:  -296.74398395089219   -2.38742e-12   3.11605e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465866     2Ap    -5.314047     3Ap    -5.314046  
       1App   -5.314046     4Ap    -2.007945     5Ap    -2.007944  
       2App   -2.007944     6Ap    -2.007943     3App   -2.007943  
       7Ap    -0.608621     8Ap    -0.126919     4App   -0.126918  
       9Ap    -0.126918  

    Virtual:                                                              

      10Ap     0.097771    11Ap     0.128635    12Ap     0.149470  
      13Ap     0.178667     5App    0.180648    14Ap     0.184667  
       6App    0.186262    15Ap     0.189986    16Ap     0.199159  
      17Ap     0.207704    18Ap     0.230194     7App    0.238635  
      19Ap     0.253715     8App    0.259769    20Ap     0.260694  
      21Ap     0.274208    22Ap     0.289481    23Ap     0.289745  
       9App    0.306915    10App    0.311442    24Ap     0.313860  
      25Ap     0.331293    26Ap     0.338964    11App    0.340214  
      27Ap     0.343939    12App    0.344393    28Ap     0.348230  
      29Ap     0.354105    30Ap     0.359657    13App    0.366823  
      31Ap     0.379719    32Ap     0.389129    14App    0.394343  
      33Ap     0.401313    15App    0.404141    34Ap     0.421001  
      16App    0.423849    35Ap     0.432709    36Ap     0.449555  
      37Ap     0.462384    38Ap     0.463808    17App    0.464157  
      39Ap     0.473166    18App    0.489619    40Ap     0.500781  
      19App    0.514925    41Ap     0.515134    42Ap     0.527542  
      43Ap     0.535073    20App    0.537216    44Ap     0.542567  
      21App    0.542994    45Ap     0.550584    22App    0.552041  
      46Ap     0.563619    47Ap     0.575953    48Ap     0.585702  
      49Ap     0.606689    50Ap     0.616448    23App    0.627823  
      51Ap     0.628705    52Ap     0.642031    24App    0.645753  
      53Ap     0.656307    54Ap     0.668309    55Ap     0.693552  
      25App    0.694014    26App    0.698371    56Ap     0.712957  
      27App    0.715167    57Ap     0.716729    28App    0.718391  
      29App    0.720725    58Ap     0.723099    59Ap     0.737261  
      30App    0.739667    60Ap     0.750414    61Ap     0.766025  
      31App    0.766992    62Ap     0.771662    63Ap     0.792286  
      64Ap     0.800275    65Ap     0.819764    66Ap     0.838533  
      32App    0.842500    67Ap     0.853467    68Ap     0.855406  
      33App    0.879197    69Ap     0.882606    34App    0.894564  
      70Ap     0.938098    71Ap     0.943675    72Ap     0.948138  
      35App    0.968070    73Ap     0.983744    74Ap     1.006360  
      75Ap     1.021545    76Ap     1.062960    77Ap     1.070541  
      78Ap     1.096675    36App    1.110001    79Ap     1.165547  
      80Ap     1.211965    81Ap     1.282871    37App    1.300965  
      82Ap     1.326181    38App    1.361230    83Ap     1.364998  
      84Ap     1.385974    39App    1.386182    85Ap     1.386182  
      40App    1.386183    41App    1.386185    86Ap     1.386189  
      87Ap     1.386261    88Ap     1.387519    42App    1.392848  
      89Ap     1.407101    90Ap     1.436226    43App    1.437217  
      91Ap     1.438921    44App    1.463072    92Ap     1.464729  
      45App    1.474048    93Ap     1.488744    94Ap     1.495763  
      46App    1.503561    95Ap     1.548463    96Ap     1.551054  
      47App    1.560519    97Ap     1.570916    48App    1.591309  
      98Ap     1.599331    99Ap     1.614059   100Ap     1.626074  
      49App    1.629322    50App    1.651340   101Ap     1.660393  
     102Ap     1.666605   103Ap     1.678625    51App    1.683494  
     104Ap     1.686952    52App    1.694354   105Ap     1.696114  
     106Ap     1.714348   107Ap     1.718756    53App    1.728161  
     108Ap     1.748525    54App    1.773495   109Ap     1.786771  
     110Ap     1.803116   111Ap     1.824732   112Ap     1.852973  
      55App    1.865258   113Ap     1.866114   114Ap     1.880901  
      56App    1.909127   115Ap     1.915639    57App    1.999653  
     116Ap     2.003408    58App    2.026690   117Ap     2.026829  
      59App    2.028483   118Ap     2.034401   119Ap     2.047543  
     120Ap     2.055924   121Ap     2.118178    60App    2.133603  
     122Ap     2.134670   123Ap     2.195155    61App    2.197582  
     124Ap     2.227237    62App    2.233643   125Ap     2.345601  
     126Ap     2.371101    63App    2.435564   127Ap     2.437826  
      64App    2.448186   128Ap     2.472648   129Ap     2.528016  
     130Ap     2.557558   131Ap     2.572570    65App    2.655550  
     132Ap     2.666639    66App    2.737686   133Ap     2.761879  
     134Ap     2.841513   135Ap     2.920039   136Ap     2.946081  
     137Ap     3.106669   138Ap     3.153815   139Ap     3.166359  
     140Ap     3.282594   141Ap     3.307167   142Ap     3.514418  
     143Ap     3.564891    67App    3.693601   144Ap     3.712213  
      68App    3.748099   145Ap     3.748099    69App    3.748099  
     146Ap     3.748100    70App    3.748102   147Ap     3.748109  
     148Ap     3.748206    71App    3.769160    72App    3.812574  
      73App    3.882461   149Ap     3.900045    74App    3.905944  
      75App    3.922963    76App    3.940230   150Ap     3.964435  
      77App    3.985970   151Ap     4.001279   152Ap     4.079262  
      78App    4.082100    79App    4.091881   153Ap     4.108885  
     154Ap     4.120111   155Ap     4.181394   156Ap     4.204065  
      80App    4.240332   157Ap     4.256096   158Ap     4.286529  
      81App    4.299977   159Ap     4.306215   160Ap     4.371538  
      82App    4.380617    83App    4.422293   161Ap     4.427767  
      84App    4.449983   162Ap     4.467389   163Ap     4.505585  
      85App    4.538975   164Ap     4.542058   165Ap     4.601990  
     166Ap     4.633016    86App    4.645857    87App    4.653581  
     167Ap     4.655440    88App    4.678379   168Ap     4.697268  
      89App    4.711567   169Ap     4.723923    90App    4.743626  
      91App    4.754796   170Ap     4.764263   171Ap     4.782058  
     172Ap     4.801629   173Ap     4.838473    92App    4.842866  
     174Ap     4.848190    93App    4.851737    94App    4.882803  
      95App    4.893020   175Ap     4.897373   176Ap     4.910221  
      96App    4.910752   177Ap     4.913525   178Ap     4.932981  
      97App    4.933163    98App    4.933614   179Ap     4.945559  
      99App    4.973184   180Ap     4.985900   181Ap     5.019715  
     182Ap     5.032740   183Ap     5.063987   100App    5.076729  
     184Ap     5.082304   101App    5.101858   185Ap     5.145734  
     186Ap     5.168784   102App    5.178071   187Ap     5.238000  
     188Ap     5.241468   103App    5.287985   189Ap     5.291260  
     190Ap     5.327695   191Ap     5.368030   192Ap     5.440490  
     193Ap     5.463738   194Ap     5.495527   104App    5.499498  
     195Ap     5.543321   196Ap     5.562397   197Ap     5.612122  
     198Ap     5.684267   199Ap     5.789248   200Ap     5.839573  
     201Ap     5.864100   202Ap     5.916945   203Ap     5.936787  
     105App    5.985638   204Ap     6.068378   106App    6.098782  
     205Ap     6.210082   206Ap     6.218522   107App    6.240713  
     108App    6.323600   207Ap     6.359474   109App    6.379433  
     110App    6.457390   208Ap     6.479708   111App    6.485273  
     112App    6.522062   209Ap     6.559274   113App    6.606307  
     210Ap     6.629576   114App    6.763377   211Ap     6.768234  
     115App    6.801672   212Ap     6.803521   213Ap     6.942339  
     214Ap     6.982679   116App    7.071009   215Ap     7.125947  
     216Ap     7.143726   117App    7.210820   118App    7.304278  
     217Ap     7.312701   119App    7.347669   120App    7.390905  
     121App    7.423588   122App    7.428803   218Ap     7.466609  
     123App    7.525631   124App    7.573126   219Ap     7.602173  
     220Ap     7.679994   125App    7.758078   221Ap     7.844064  
     126App    7.909929   222Ap     7.930788   223Ap     7.967339  
     224Ap     8.061198   225Ap     8.108168   226Ap     8.177981  
     227Ap     8.340837   228Ap     8.380943   229Ap     8.689128  
     230Ap     8.730732   231Ap     8.833074   232Ap     8.861938  
     233Ap     8.938068   234Ap     9.441480   235Ap     9.470288  
     236Ap     9.518901   237Ap     9.592434   238Ap     9.813072  
     239Ap     9.842657   240Ap    11.493423   241Ap    11.677554  
     242Ap    14.948401   243Ap    14.992667   244Ap    15.351958  
     127App   35.494000   245Ap    35.494585   246Ap    35.502680  
     247Ap    43.699773   248Ap    67.377567   249Ap    67.571142  
     250Ap    94.693909   251Ap    94.768533   252Ap    95.230526  
     253Ap   118.938666  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74398395089219

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6137662516511000
    Two-Electron Energy =                 227.8697823007588852
    Total Energy =                       -296.7439839508922432



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:   355.6767      Y:    99.5824      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -369.9065      Y:  -103.5664      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -14.2297      Y:    -3.9840      Z:     0.0000     Total:    14.7769

  Dipole Moment: [D]
     X:   -36.1684      Y:   -10.1262      Z:     0.0000     Total:    37.5592


*** tstop() called on g5 at Tue Mar 12 16:22:13 2019
Module time:
	user time   =      52.92 seconds =       0.88 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    8731.15 seconds =     145.52 minutes
	system time =     145.72 seconds =       2.43 minutes
	total time  =       3103 seconds =      51.72 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:22:13 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7439839508921864 [Eh]
	 Singles Energy            =      -0.0000000000000026 [Eh]
	 Same-Spin Energy          =      -0.2114963166793464 [Eh]
	 Opposite-Spin Energy      =      -0.3798136644442210 [Eh]
	 Correlation Energy        =      -0.5913099811235699 [Eh]
	 Total Energy              =    -297.3352939320157589 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0704987722264488 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4557763973330652 [Eh]
	 SCS Correlation Energy    =      -0.5262751695595166 [Eh]
	 SCS Total Energy          =    -297.2702591204517262 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:22:16 2019
Module time:
	user time   =      11.79 seconds =       0.20 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    8742.94 seconds =     145.72 minutes
	system time =     146.10 seconds =       2.44 minutes
	total time  =       3106 seconds =      51.77 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33529393201576)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:22:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.528640997854     2.107869960233     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13624  B =      0.00216  C =      0.00212 [cm^-1]
  Rotational constants: A =   4084.25192  B =     64.66911  C =     63.68763 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798553019E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127082705479   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959478247799   -2.13832e+00   1.01412e-02 
   @DF-RHF iter   2:  -243.36106719443239   -1.31472e-01   4.30369e-03 DIIS
   @DF-RHF iter   3:  -243.38496523618548   -2.38980e-02   9.91636e-04 DIIS
   @DF-RHF iter   4:  -243.38723331301097   -2.26808e-03   2.55717e-04 DIIS
   @DF-RHF iter   5:  -243.38738347439849   -1.50161e-04   9.28278e-05 DIIS
   @DF-RHF iter   6:  -243.38740844500217   -2.49706e-05   2.11192e-05 DIIS
   @DF-RHF iter   7:  -243.38740969528905   -1.25029e-06   5.88153e-06 DIIS
   @DF-RHF iter   8:  -243.38740978395401   -8.86650e-08   1.57443e-06 DIIS
   @DF-RHF iter   9:  -243.38740979060071   -6.64670e-09   4.42878e-07 DIIS
   @DF-RHF iter  10:  -243.38740979118364   -5.82929e-10   1.55621e-07 DIIS
   @DF-RHF iter  11:  -243.38740979124958   -6.59384e-11   4.40371e-08 DIIS
   @DF-RHF iter  12:  -243.38740979125649   -6.90648e-12   1.70136e-08 DIIS
   @DF-RHF iter  13:  -243.38740979125708   -5.96856e-13   5.94657e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.013774     5App    0.006777    18Ap     0.023017  
      19Ap     0.028732    20Ap     0.054391    21Ap     0.079281  
      22Ap     0.095090    23Ap     0.115183     6App    0.116607  
      24Ap     0.121021    25Ap     0.182218    26Ap     0.186392  
      27Ap     0.188230     7App    0.188387    28Ap     0.222497  
      29Ap     0.313914    30Ap     0.324533    31Ap     0.368677  
       8App    0.470427    32Ap     0.496675    33Ap     0.519148  
       9App    0.533818    34Ap     0.545031    35Ap     0.564724  
      36Ap     0.574470    37Ap     0.696919    38Ap     0.701325  
      10App    0.723508    39Ap     0.724386    40Ap     0.742659  
      41Ap     0.775871    42Ap     0.787626    11App    0.817742  
      12App    0.839295    43Ap     0.860562    44Ap     0.884582  
      45Ap     0.911966    13App    0.927060    46Ap     0.934829  
      47Ap     0.945466    48Ap     1.005793    49Ap     1.006115  
      14App    1.006183    15App    1.007070    50Ap     1.007071  
      51Ap     1.099591    52Ap     1.107178    53Ap     1.108191  
      16App    1.108270    54Ap     1.119169    55Ap     1.194983  
      17App    1.219654    18App    1.288362    56Ap     1.296534  
      19App    1.300197    20App    1.378068    21App    1.397811  
      57Ap     1.404408    58Ap     1.433812    59Ap     1.514932  
      22App    1.618360    23App    1.666594    60Ap     1.743717  
      61Ap     1.785061    24App    1.849555    62Ap     1.882320  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975870    66Ap     2.000924  
      67Ap     2.012881    27App    2.066013    68Ap     2.093270  
      69Ap     2.106237    70Ap     2.164322    71Ap     2.269365  
      72Ap     2.330398    73Ap     2.414476    28App    2.423634  
      74Ap     2.430789    75Ap     2.500131    76Ap     2.561430  
      29App    2.595255    77Ap     2.629536    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801478  
      33App    2.927552    34App    2.972886    79Ap     3.067574  
      35App    3.115648    80Ap     3.138221    81Ap     3.164563  
      82Ap     3.182218    83Ap     3.257412    84Ap     3.337763  
      85Ap     3.386064    86Ap     3.419361    87Ap     3.808490  
      88Ap     3.872615    89Ap     7.757300    90Ap     7.757609  
      36App    7.757631    91Ap     9.172788    92Ap    10.189334  
      93Ap    10.189392    37App   10.189405    38App   10.189577  
      94Ap    10.189577    95Ap    53.972066    39App   53.972119  
      96Ap    53.972130    97Ap   128.356011  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740979125708

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388067546457251
    Two-Electron Energy =                 266.1083650790612865
    Total Energy =                       -243.3874097912570846


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.528640997854     2.107869960233     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13624  B =      0.00216  C =      0.00212 [cm^-1]
  Rotational constants: A =   4084.25192  B =     64.66911  C =     63.68763 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5469299834E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52227539879812   -2.43522e+02   1.33508e-02 
   @DF-RHF iter   1:  -243.66289364536286   -1.40618e-01   4.22306e-04 
   @DF-RHF iter   2:  -243.66382928351624   -9.35638e-04   7.48186e-05 DIIS
   @DF-RHF iter   3:  -243.66389295420123   -6.36707e-05   2.75762e-05 DIIS
   @DF-RHF iter   4:  -243.66390241596332   -9.46176e-06   7.09487e-06 DIIS
   @DF-RHF iter   5:  -243.66390337750335   -9.61540e-07   1.83269e-06 DIIS
   @DF-RHF iter   6:  -243.66390342927832   -5.17750e-08   6.80352e-07 DIIS
   @DF-RHF iter   7:  -243.66390343798815   -8.70983e-09   1.35951e-07 DIIS
   @DF-RHF iter   8:  -243.66390343833160   -3.43448e-10   5.52803e-08 DIIS
   @DF-RHF iter   9:  -243.66390343838913   -5.75255e-11   1.33693e-08 DIIS
   @DF-RHF iter  10:  -243.66390343839444   -5.31486e-12   5.25713e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787251  
       4Ap   -11.595720     5Ap   -11.440112     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745548    16Ap    -0.727185  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084289    18Ap    -0.057980    19Ap    -0.049219  
      20Ap    -0.025712     5App   -0.021459    21Ap    -0.020660  
       6App   -0.012085    22Ap    -0.009285    23Ap    -0.006085  
      24Ap    -0.002821    25Ap     0.010961     7App    0.017176  
      26Ap     0.038283     8App    0.047415    27Ap     0.048246  
      28Ap     0.059830     9App    0.060892    29Ap     0.075139  
      10App    0.078147    30Ap     0.097774    31Ap     0.101886  
      11App    0.112333    32Ap     0.114350    33Ap     0.123312  
      12App    0.126185    34Ap     0.129128    13App    0.131477  
      35Ap     0.131486    14App    0.144181    36Ap     0.147290  
      37Ap     0.151921    15App    0.152872    38Ap     0.160236  
      39Ap     0.163120    40Ap     0.168634    41Ap     0.175546  
      16App    0.175989    17App    0.187550    42Ap     0.202445  
      43Ap     0.205418    44Ap     0.217438    45Ap     0.221223  
      18App    0.221919    46Ap     0.231532    47Ap     0.238654  
      48Ap     0.253199    19App    0.254477    49Ap     0.268970  
      20App    0.269976    50Ap     0.273254    51Ap     0.291727  
      52Ap     0.299182    21App    0.303524    53Ap     0.312805  
      54Ap     0.315667    55Ap     0.326024    22App    0.329013  
      23App    0.335235    56Ap     0.343234    57Ap     0.357714  
      58Ap     0.372775    59Ap     0.374350    24App    0.377423  
      60Ap     0.397039    25App    0.404653    61Ap     0.405908  
      62Ap     0.416128    63Ap     0.424198    64Ap     0.428728  
      26App    0.439826    65Ap     0.442190    66Ap     0.457053  
      27App    0.470266    67Ap     0.479136    28App    0.509097  
      68Ap     0.514014    69Ap     0.524826    29App    0.537340  
      70Ap     0.556194    30App    0.557712    71Ap     0.567668  
      31App    0.605629    72Ap     0.607328    32App    0.608821  
      73Ap     0.615365    74Ap     0.617830    75Ap     0.637699  
      33App    0.637988    76Ap     0.638524    34App    0.639446  
      77Ap     0.650654    35App    0.651043    78Ap     0.658344  
      79Ap     0.687504    80Ap     0.702461    81Ap     0.712039  
      36App    0.737617    82Ap     0.743951    83Ap     0.754317  
      37App    0.758019    84Ap     0.767091    85Ap     0.783250  
      38App    0.784485    86Ap     0.803616    87Ap     0.807135  
      88Ap     0.833430    89Ap     0.862445    90Ap     0.877738  
      91Ap     0.914231    39App    0.927044    92Ap     0.937865  
      93Ap     0.952106    40App    0.960946    94Ap     0.973322  
      41App    0.980034    95Ap     0.999983    96Ap     1.013182  
      97Ap     1.030318    42App    1.054790    98Ap     1.063441  
      43App    1.065192    44App    1.088756    99Ap     1.098605  
      45App    1.110579   100Ap     1.122384   101Ap     1.135679  
      46App    1.164345   102Ap     1.171570   103Ap     1.197189  
      47App    1.204302   104Ap     1.220684    48App    1.238362  
     105Ap     1.280902    49App    1.284086   106Ap     1.297975  
     107Ap     1.335685   108Ap     1.364619    50App    1.365545  
     109Ap     1.377081   110Ap     1.404292   111Ap     1.434554  
     112Ap     1.457864   113Ap     1.489344    51App    1.503898  
     114Ap     1.513028    52App    1.547969   115Ap     1.567400  
     116Ap     1.597286   117Ap     1.618112   118Ap     1.632307  
      53App    1.639396   119Ap     1.664575    54App    1.676881  
      55App    1.712884   120Ap     1.730979   121Ap     1.843222  
      56App    1.849708    57App    1.886123   122Ap     1.886787  
      58App    1.890843   123Ap     1.896504   124Ap     1.899111  
      59App    1.899157   125Ap     1.899522    60App    1.899528  
     126Ap     1.900151    61App    1.900151   127Ap     1.900365  
     128Ap     1.929014   129Ap     1.942550    62App    1.978247  
     130Ap     1.984651   131Ap     1.989777   132Ap     2.000565  
     133Ap     2.036588   134Ap     2.100091    63App    2.174420  
      64App    2.232982   135Ap     2.233080    65App    2.233858  
     136Ap     2.235845   137Ap     2.243690   138Ap     2.252608  
     139Ap     2.294685   140Ap     2.382940   141Ap     2.405135  
     142Ap     2.441974   143Ap     2.527359    66App    2.545982  
      67App    2.601427   144Ap     2.621364    68App    2.688931  
     145Ap     2.737782   146Ap     2.797120   147Ap     2.823066  
     148Ap     2.874439    69App    2.883654   149Ap     2.901720  
     150Ap     2.925793   151Ap     2.971934    70App    2.991842  
      71App    3.001593   152Ap     3.027587   153Ap     3.042119  
     154Ap     3.054111    72App    3.064148    73App    3.137931  
     155Ap     3.156388    74App    3.157873    75App    3.185896  
     156Ap     3.201930   157Ap     3.232593   158Ap     3.266319  
     159Ap     3.277688    76App    3.281052   160Ap     3.283484  
      77App    3.294097    78App    3.299015    79App    3.325401  
     161Ap     3.329413    80App    3.350895   162Ap     3.360588  
     163Ap     3.415364   164Ap     3.425400   165Ap     3.462492  
      81App    3.486640    82App    3.521521   166Ap     3.545993  
     167Ap     3.564610   168Ap     3.586087    83App    3.589509  
      84App    3.628866   169Ap     3.637495    85App    3.657085  
     170Ap     3.662650   171Ap     3.691496    86App    3.735182  
     172Ap     3.741806   173Ap     3.798616    87App    3.822342  
     174Ap     3.875855    88App    3.901441   175Ap     3.929208  
      89App    3.932185   176Ap     3.942317    90App    4.017919  
     177Ap     4.031614    91App    4.042431   178Ap     4.049265  
     179Ap     4.089424   180Ap     4.104001    92App    4.124318  
     181Ap     4.126927    93App    4.179251   182Ap     4.203798  
      94App    4.206243    95App    4.215055   183Ap     4.221010  
     184Ap     4.233832    96App    4.238957   185Ap     4.270307  
      97App    4.287559   186Ap     4.306942    98App    4.344086  
     187Ap     4.355064    99App    4.386678   188Ap     4.427353  
     189Ap     4.429691   100App    4.453866   190Ap     4.463886  
     191Ap     4.504030   192Ap     4.529836   193Ap     4.560645  
     194Ap     4.576600   195Ap     4.603391   196Ap     4.625894  
     101App    4.670773   197Ap     4.711801   198Ap     4.820806  
     199Ap     4.867100   200Ap     4.916949   201Ap     4.939156  
     202Ap     4.943025   102App    4.962520   103App    4.980840  
     203Ap     4.990503   104App    5.013925   204Ap     5.026376  
     105App    5.039846   106App    5.072551   205Ap     5.108804  
     107App    5.141799   108App    5.201878   206Ap     5.241897  
     109App    5.270681   207Ap     5.270838   208Ap     5.333422  
     209Ap     5.384221   110App    5.392857   111App    5.398913  
     210Ap     5.455679   211Ap     5.495411   112App    5.515795  
     212Ap     5.554574   213Ap     5.565530   113App    5.571018  
     114App    5.610142   214Ap     5.632328   215Ap     5.671976  
     115App    5.744032   216Ap     5.772715   116App    5.794932  
     217Ap     5.818026   117App    5.850756   118App    5.866590  
     218Ap     5.883844   219Ap     5.940031   220Ap     5.985520  
     119App    6.012843   221Ap     6.032511   120App    6.085119  
     222Ap     6.104815   223Ap     6.147603   224Ap     6.168657  
     225Ap     6.314952   226Ap     6.441074   227Ap     6.597956  
     228Ap     6.734250   229Ap     6.812394   230Ap     6.968518  
     231Ap     7.046319   232Ap     7.122448   233Ap     7.159932  
     234Ap     7.318374   121App   10.061251   235Ap    10.062028  
     236Ap    10.072736   237Ap    10.123069   122App   10.123083  
     238Ap    10.123111   123App   10.123166   239Ap    10.123168  
     124App   10.123311   240Ap    10.123311   125App   12.599752  
     241Ap    12.599853   126App   12.600797   242Ap    12.605163  
     243Ap    12.617912   244Ap    16.905353   245Ap    24.411361  
     246Ap    24.733671   247Ap    34.008653   248Ap    34.067582  
     249Ap    34.514508   127App   84.053047   250Ap    84.053729  
     251Ap    84.063178   252Ap    88.076113   253Ap   288.894662  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390343839444

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988724852861424
    Two-Electron Energy =                 266.3919371625643748
    Total Energy =                       -243.6639034383944136



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:22:35 2019
Module time:
	user time   =      57.51 seconds =       0.96 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    8800.48 seconds =     146.67 minutes
	system time =     146.85 seconds =       2.45 minutes
	total time  =       3125 seconds =      52.08 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:22:35 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639034383944420 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392639486836333 [Eh]
	 Opposite-Spin Energy      =      -0.8066704132304043 [Eh]
	 Correlation Energy        =      -1.0459343619141479 [Eh]
	 Total Energy              =    -244.7098378003085770 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797546495612111 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680044958764852 [Eh]
	 SCS Correlation Energy    =      -1.0477591454378063 [Eh]
	 SCS Total Energy          =    -244.7116625838322364 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:22:39 2019
Module time:
	user time   =      12.90 seconds =       0.21 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8813.38 seconds =     146.89 minutes
	system time =     147.30 seconds =       2.46 minutes
	total time  =       3129 seconds =      52.15 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70983780030858)

   ==> 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 g5
*** at Tue Mar 12 16:22:39 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.528640997854     2.107869960233     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13624  B =      0.00216  C =      0.00212 [cm^-1]
  Rotational constants: A =   4084.25192  B =     64.66911  C =     63.68763 [MHz]
  Nuclear repulsion =  261.739953013354864

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798553019E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41445679987714   -2.88414e+02   2.45815e-01 
   @DF-RHF iter   1:  -416.51523992125271   -1.28101e+02   2.45129e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -408.95168258816767    7.56356e+00   2.07139e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.06519063840858   -9.51135e+01   1.14387e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -429.04072317289103    7.50245e+01   8.93937e-02 DIIS
   @DF-RHF iter   5:  -389.33222429542826    3.97085e+01   1.52216e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   6:  -389.81473113691965   -4.82507e-01   1.48486e-01 DIIS
   @DF-RHF iter   7:  -476.82965232190088   -8.70149e+01   1.09638e-01 DIIS
   @DF-RHF iter   8:  -477.53376200129259   -7.04110e-01   1.07591e-01 DIIS
   @DF-RHF iter   9:  -477.72178137825864   -1.88019e-01   1.08058e-01 DIIS
   @DF-RHF iter  10:  -477.87898231701303   -1.57201e-01   1.07752e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter  11:  -478.12777980146103   -2.48797e-01   1.07529e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter  12:  -392.97938208882539    8.51484e+01   1.43542e-01 DIIS
   @DF-RHF iter  13:  -500.11332534556129   -1.07134e+02   8.89039e-02 DIIS
   @DF-RHF iter  14:  -501.51756624019998   -1.40424e+00   8.44606e-02 DIIS
   @DF-RHF iter  15:  -518.73409121498003   -1.72165e+01   6.91973e-02 DIIS
   @DF-RHF iter  16:  -520.80322061380093   -2.06913e+00   5.93886e-02 DIIS
   @DF-RHF iter  17:  -522.49768110497405   -1.69446e+00   5.22649e-02 DIIS
   @DF-RHF iter  18:  -538.74913274978667   -1.62515e+01   2.18027e-02 DIIS
   @DF-RHF iter  19:  -536.44255256857764    2.30658e+00   2.08087e-02 DIIS
   @DF-RHF iter  20:  -539.17498514888348   -2.73243e+00   1.24563e-02 DIIS
   @DF-RHF iter  21:  -540.00940039564011   -8.34415e-01   1.02449e-02 DIIS
   @DF-RHF iter  22:  -540.11675007619931   -1.07350e-01   6.16584e-03 DIIS
   @DF-RHF iter  23:  -540.16901118495446   -5.22611e-02   2.87223e-03 DIIS
   @DF-RHF iter  24:  -540.18252833430950   -1.35171e-02   5.16280e-04 DIIS
   @DF-RHF iter  25:  -540.18299360332708   -4.65269e-04   8.97089e-05 DIIS
   @DF-RHF iter  26:  -540.18301015660495   -1.65533e-05   4.45978e-05 DIIS
   @DF-RHF iter  27:  -540.18301416963118   -4.01303e-06   1.04881e-05 DIIS
   @DF-RHF iter  28:  -540.18301442389611   -2.54265e-07   3.49992e-06 DIIS
   @DF-RHF iter  29:  -540.18301444671533   -2.28192e-08   6.17794e-07 DIIS
   @DF-RHF iter  30:  -540.18301444773749   -1.02216e-09   2.85326e-07 DIIS
   @DF-RHF iter  31:  -540.18301444788983   -1.52340e-10   6.59031e-08 DIIS
   @DF-RHF iter  32:  -540.18301444789904   -9.20863e-12   1.49118e-08 DIIS
   @DF-RHF iter  33:  -540.18301444789938   -3.41061e-13   3.31264e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.729846     2Ap   -15.722023     3Ap   -15.718822  
       4Ap   -11.532156     5Ap   -11.383924     6Ap    -7.503736  
       7Ap    -5.352247     8Ap    -5.352053     1App   -5.352041  
       9Ap    -2.045763    10Ap    -2.045699     2App   -2.045687  
       3App   -2.045490    11Ap    -2.045490    12Ap    -1.456695  
      13Ap    -1.320939    14Ap    -1.306969    15Ap    -1.069707  
      16Ap    -0.970285    17Ap    -0.910881    18Ap    -0.871388  
      19Ap    -0.798228    20Ap    -0.791294     4App   -0.760604  
      21Ap    -0.733834     5App   -0.681460    22Ap    -0.663405  
      23Ap    -0.651375     6App   -0.556626     7App   -0.524933  
      24Ap    -0.174069    25Ap    -0.172525     8App   -0.172423  

    Virtual:                                                              

      26Ap     0.054826     9App    0.074882    27Ap     0.088934  
      28Ap     0.102650    29Ap     0.126788    30Ap     0.144891  
      10App    0.175982    31Ap     0.178683    32Ap     0.191276  
      33Ap     0.251016    34Ap     0.289866    35Ap     0.383701  
      36Ap     0.392304    37Ap     0.436038    11App    0.535254  
      38Ap     0.563422    39Ap     0.585040    40Ap     0.598804  
      12App    0.601347    41Ap     0.613243    42Ap     0.631036  
      43Ap     0.650385    44Ap     0.752691    45Ap     0.754997  
      13App    0.755175    46Ap     0.759098    47Ap     0.767690  
      14App    0.785437    48Ap     0.792709    49Ap     0.807212  
      50Ap     0.821732    51Ap     0.822046    15App    0.822114  
      16App    0.822963    52Ap     0.822963    53Ap     0.839707  
      54Ap     0.863215    17App    0.884437    18App    0.909476  
      55Ap     0.930793    56Ap     0.952901    19App    0.996099  
      57Ap     1.005928    58Ap     1.009697    59Ap     1.168606  
      60Ap     1.185783    61Ap     1.264136    20App    1.285689  
      21App    1.355665    62Ap     1.365602    22App    1.370434  
      23App    1.447082    24App    1.467179    63Ap     1.474370  
      64Ap     1.500928    65Ap     1.580907    25App    1.680667  
      26App    1.734065    66Ap     1.810946    67Ap     1.855578  
      27App    1.915205    68Ap     1.947627    28App    1.957473  
      69Ap     1.993693    29App    2.009353    70Ap     2.019248  
      71Ap     2.043160    72Ap     2.072120    73Ap     2.078248  
      30App    2.131829    74Ap     2.162796    75Ap     2.174790  
      76Ap     2.231741    77Ap     2.338049    78Ap     2.397899  
      79Ap     2.488634    31App    2.489169    80Ap     2.493961  
      81Ap     2.566699    82Ap     2.629491    32App    2.664931  
      83Ap     2.697212    33App    2.721685    34App    2.753512  
      35App    2.845956    84Ap     2.865961    36App    2.994781  
      37App    3.042057    85Ap     3.133328    38App    3.180174  
      86Ap     3.204230    87Ap     3.232834    88Ap     3.253290  
      89Ap     3.325377    90Ap     3.408856    91Ap     3.454159  
      92Ap     3.487298    93Ap     3.878978    94Ap     3.940572  
      95Ap    19.359009    96Ap    19.359202    39App   19.359215  
      97Ap    56.569901  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.18301444789938

   => Energetics <=

    Nuclear Repulsion Energy =            261.7399530133548637
    One-Electron Energy =               -1366.9207024030347384
    Two-Electron Energy =                 564.9977349417805499
    Total Energy =                       -540.1830144478993816


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.528640997854     2.107869960233     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13624  B =      0.00216  C =      0.00212 [cm^-1]
  Rotational constants: A =   4084.25192  B =     64.66911  C =     63.68763 [MHz]
  Nuclear repulsion =  261.739953013354864

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5469299834E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.32233034756496   -5.40322e+02   1.34133e-02 
   @DF-RHF iter   1:  -540.47694612583791   -1.54616e-01   4.59279e-04 
   @DF-RHF iter   2:  -540.47916919669331   -2.22307e-03   9.45209e-05 DIIS
   @DF-RHF iter   3:  -540.47939542201766   -2.26225e-04   3.57943e-05 DIIS
   @DF-RHF iter   4:  -540.47942371956901   -2.82976e-05   1.10451e-05 DIIS
   @DF-RHF iter   5:  -540.47942841329473   -4.69373e-06   2.50152e-06 DIIS
   @DF-RHF iter   6:  -540.47942863389176   -2.20597e-07   1.04525e-06 DIIS
   @DF-RHF iter   7:  -540.47942868403686   -5.01451e-08   2.38959e-07 DIIS
   @DF-RHF iter   8:  -540.47942868811845   -4.08158e-09   1.04311e-07 DIIS
   @DF-RHF iter   9:  -540.47942868858411   -4.65661e-10   2.13791e-08 DIIS
   @DF-RHF iter  10:  -540.47942868860480   -2.06910e-11   8.03267e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.724084     2Ap   -15.718289     3Ap   -15.712896  
       4Ap   -11.525584     5Ap   -11.375336     6Ap    -7.538149  
       7Ap    -5.386523     8Ap    -5.386234     1App   -5.386218  
       9Ap    -2.080443    10Ap    -2.080340     2App   -2.080322  
       3App   -2.080003    11Ap    -2.080003    12Ap    -1.465237  
      13Ap    -1.330451    14Ap    -1.317081    15Ap    -1.075469  
      16Ap    -0.973134    17Ap    -0.906873    18Ap    -0.867728  
      19Ap    -0.793870    20Ap    -0.787184     4App   -0.757762  
      21Ap    -0.728851    22Ap    -0.680653     5App   -0.678856  
      23Ap    -0.661451     6App   -0.553771     7App   -0.522197  
      24Ap    -0.199518    25Ap    -0.198553     8App   -0.198478  

    Virtual:                                                              

      26Ap    -0.015495    27Ap     0.013152    28Ap     0.024719  
       9App    0.053140    29Ap     0.053645    30Ap     0.054488  
      31Ap     0.063183    10App    0.074695    32Ap     0.103009  
      11App    0.110204    33Ap     0.114064    34Ap     0.119674  
      12App    0.121532    35Ap     0.124729    13App    0.128724  
      36Ap     0.136960    37Ap     0.151779    14App    0.157295  
      38Ap     0.168650    39Ap     0.172149    15App    0.176957  
      40Ap     0.184181    41Ap     0.200972    16App    0.209100  
      42Ap     0.220381    43Ap     0.226731    44Ap     0.232119  
      45Ap     0.238794    17App    0.248604    46Ap     0.252111  
      18App    0.252154    47Ap     0.263019    48Ap     0.267865  
      19App    0.270012    49Ap     0.276255    20App    0.276699  
      50Ap     0.282746    51Ap     0.287586    21App    0.290102  
      52Ap     0.296762    53Ap     0.306968    54Ap     0.313696  
      22App    0.317051    55Ap     0.336708    56Ap     0.337190  
      23App    0.342311    57Ap     0.360755    24App    0.372311  
      58Ap     0.375663    59Ap     0.381422    25App    0.391582  
      60Ap     0.392502    61Ap     0.395506    26App    0.400927  
      62Ap     0.414321    63Ap     0.424509    64Ap     0.440016  
      65Ap     0.442488    27App    0.444838    66Ap     0.461838  
      67Ap     0.471456    28App    0.473293    29App    0.475511  
      68Ap     0.478909    69Ap     0.486939    70Ap     0.490829  
      71Ap     0.493090    72Ap     0.495003    30App    0.505012  
      73Ap     0.510975    74Ap     0.525673    31App    0.542720  
      75Ap     0.556586    32App    0.579293    76Ap     0.586479  
      77Ap     0.594133    33App    0.603656    34App    0.626062  
      78Ap     0.626529    79Ap     0.638168    80Ap     0.645166  
      35App    0.645358    36App    0.647825    81Ap     0.651930  
      82Ap     0.668574    37App    0.677864    83Ap     0.687551  
      84Ap     0.708022    38App    0.714882    85Ap     0.752395  
      86Ap     0.772568    87Ap     0.778016    39App    0.801525  
      88Ap     0.808792    89Ap     0.818608    40App    0.827816  
      90Ap     0.832414    91Ap     0.843732    41App    0.853632  
      92Ap     0.865366    93Ap     0.872315    94Ap     0.893872  
      95Ap     0.920497    96Ap     0.931041    97Ap     0.953622  
      98Ap     0.985874    42App    0.993719    99Ap     1.009099  
     100Ap     1.019180    43App    1.027539   101Ap     1.042917  
      44App    1.051374   102Ap     1.068484   103Ap     1.084709  
     104Ap     1.098431    45App    1.122334    46App    1.132674  
     105Ap     1.134984    47App    1.156898    48App    1.180697  
     106Ap     1.190677   107Ap     1.206159    49App    1.236133  
     108Ap     1.237387   109Ap     1.265006    50App    1.271278  
     110Ap     1.293357    51App    1.305986   111Ap     1.313651  
      52App    1.313702   112Ap     1.313795    53App    1.314071  
     113Ap     1.314077    54App    1.314693   114Ap     1.314694  
      55App    1.351565   115Ap     1.351644   116Ap     1.364675  
     117Ap     1.404834    56App    1.434313   118Ap     1.434419  
     119Ap     1.442812   120Ap     1.474512   121Ap     1.501500  
     122Ap     1.529988   123Ap     1.563862    57App    1.572836  
     124Ap     1.582852    58App    1.616364    59App    1.622808  
     125Ap     1.623529   126Ap     1.632718   127Ap     1.643158  
     128Ap     1.672201   129Ap     1.684905   130Ap     1.698219  
      60App    1.704651   131Ap     1.733298    61App    1.746573  
      62App    1.779843   132Ap     1.795874   133Ap     1.913564  
      63App    1.919301    64App    1.955028   134Ap     1.955518  
      65App    1.956197    66App    1.959608   135Ap     1.961528  
     136Ap     1.977542   137Ap     1.996497   138Ap     2.010363  
      67App    2.048555   139Ap     2.051273   140Ap     2.060097  
     141Ap     2.071808   142Ap     2.106787   143Ap     2.170527  
      68App    2.241860   144Ap     2.311347   145Ap     2.364612  
     146Ap     2.452633   147Ap     2.474575   148Ap     2.511764  
     149Ap     2.597947    69App    2.616055    70App    2.670593  
     150Ap     2.690908    71App    2.758110   151Ap     2.808485  
     152Ap     2.865120   153Ap     2.889739   154Ap     2.946078  
      72App    2.948498   155Ap     2.973403   156Ap     2.992231  
     157Ap     3.042360    73App    3.056511    74App    3.069778  
     158Ap     3.095519   159Ap     3.110621   160Ap     3.124199  
      75App    3.134161    76App    3.203219    77App    3.223352  
     161Ap     3.225242    78App    3.256086   162Ap     3.270084  
     163Ap     3.302654   164Ap     3.335671    79App    3.351434  
     165Ap     3.351438   166Ap     3.352546    80App    3.362987  
      81App    3.367731    82App    3.393708   167Ap     3.395762  
      83App    3.421207   168Ap     3.427151   169Ap     3.483583  
     170Ap     3.494672   171Ap     3.532830    84App    3.550683  
      85App    3.589718   172Ap     3.616196   173Ap     3.634087  
     174Ap     3.655050    86App    3.660400   175Ap     3.675606  
      87App    3.675638   176Ap     3.675731    88App    3.675856  
     177Ap     3.675860    89App    3.676235   178Ap     3.676235  
      90App    3.695197   179Ap     3.708445    91App    3.723382  
     180Ap     3.731387   181Ap     3.760090    92App    3.806275  
     182Ap     3.812648   183Ap     3.864893    93App    3.890984  
     184Ap     3.942005    94App    3.968846   185Ap     3.995940  
      95App    4.007142   186Ap     4.010518    96App    4.085396  
     187Ap     4.101387    97App    4.112144   188Ap     4.118040  
     189Ap     4.162411   190Ap     4.195173    98App    4.195494  
      99App    4.245916   191Ap     4.272839   100App    4.273406  
     101App    4.288764   192Ap     4.289146   193Ap     4.300544  
     102App    4.307523   194Ap     4.340501   103App    4.357141  
     195Ap     4.379782   104App    4.412408   196Ap     4.422433  
     105App    4.454006   197Ap     4.496689   198Ap     4.496796  
     106App    4.519263   199Ap     4.533735   200Ap     4.571190  
     201Ap     4.599905   202Ap     4.629548   203Ap     4.646786  
     204Ap     4.672048   205Ap     4.694231   107App    4.736383  
     206Ap     4.783089   207Ap     4.840670   208Ap     4.887621  
     209Ap     4.938592   210Ap     4.982930   211Ap     5.006906  
     212Ap     5.015968   108App    5.035761   109App    5.046802  
     213Ap     5.061290   110App    5.081652   214Ap     5.095033  
     111App    5.109133   112App    5.145701   215Ap     5.180279  
     113App    5.209889   114App    5.269085   216Ap     5.310991  
     217Ap     5.336365   115App    5.337707   218Ap     5.404176  
     219Ap     5.450819   116App    5.463320   117App    5.466345  
     220Ap     5.524375   221Ap     5.563870   118App    5.585633  
     222Ap     5.623376   223Ap     5.633625   119App    5.635591  
     120App    5.678653   224Ap     5.698745   225Ap     5.741357  
     121App    5.813835   226Ap     5.840416   122App    5.864318  
     227Ap     5.887777   123App    5.916151   124App    5.935585  
     228Ap     5.949842   229Ap     6.012472   230Ap     6.056938  
     125App    6.085245   231Ap     6.102720   126App    6.154524  
     232Ap     6.172878   233Ap     6.217141   234Ap     6.238003  
     235Ap     6.385528   236Ap     6.512207   237Ap     6.668854  
     238Ap     6.802814   239Ap     6.884098   240Ap     7.041051  
     241Ap     7.117208   242Ap     7.192623   243Ap     7.228919  
     244Ap     7.388825   245Ap    24.481320   246Ap    24.798654  
     247Ap    34.077086   248Ap    34.139845   249Ap    34.584784  
     127App   35.421800   250Ap    35.422379   251Ap    35.430307  
     252Ap    43.627505   253Ap   118.866387  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.47942868860480

   => Energetics <=

    Nuclear Repulsion Energy =            261.7399530133548637
    One-Electron Energy =               -1366.7356830127480407
    Two-Electron Energy =                 564.5163013107884353
    Total Energy =                       -540.4794286886047985



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:   355.6767      Y:    99.5824      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -369.3529      Y:  -102.8574      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.6761      Y:    -3.2750      Z:     0.0000     Total:    14.0628

  Dipole Moment: [D]
     X:   -34.7613      Y:    -8.3241      Z:     0.0000     Total:    35.7441


*** tstop() called on g5 at Tue Mar 12 16:22:59 2019
Module time:
	user time   =      62.35 seconds =       1.04 minutes
	system time =       0.90 seconds =       0.02 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    8875.76 seconds =     147.93 minutes
	system time =     148.20 seconds =       2.47 minutes
	total time  =       3149 seconds =      52.48 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:22:59 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4794286886047985 [Eh]
	 Singles Energy            =      -0.0000000000001289 [Eh]
	 Same-Spin Energy          =      -0.4508777789293293 [Eh]
	 Opposite-Spin Energy      =      -1.1866272084424581 [Eh]
	 Correlation Energy        =      -1.6375049873719163 [Eh]
	 Total Energy              =    -542.1169336759767248 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1502925929764431 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4239526501309496 [Eh]
	 SCS Correlation Energy    =      -1.5742452431075218 [Eh]
	 SCS Total Energy          =    -542.0536739317122965 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:23:04 2019
Module time:
	user time   =      16.24 seconds =       0.27 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8892.01 seconds =     148.20 minutes
	system time =     148.73 seconds =       2.48 minutes
	total time  =       3154 seconds =      52.57 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.11693367597672)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045131732324        0.000000000000        0.000000000000
        2     -542.116933675977      -45.056401760357      -45.056401760357

   => 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]: 5.9   -45.056402
Molecule: Setting geometry variable R to 6.000000


   ===> 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 g5
*** at Tue Mar 12 16:23:04 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.628469777479     2.113719298542     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13613  B =      0.00210  C =      0.00207 [cm^-1]
  Rotational constants: A =   4081.02461  B =     63.09429  C =     62.15894 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798556739E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96409649380060   -3.09641e+01   2.40260e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -152.82884213931274   -1.21865e+02   2.63494e-01 
   @DF-RHF iter   2:  -290.16767187859830   -1.37339e+02   1.55712e-01 DIIS
   @DF-RHF iter   3:  -295.11692184494365   -4.94925e+00   3.37536e-02 DIIS
   @DF-RHF iter   4:  -296.67817093082670   -1.56125e+00   8.17964e-03 DIIS
   @DF-RHF iter   5:  -296.72209616557643   -4.39252e-02   1.63227e-03 DIIS
   @DF-RHF iter   6:  -296.72474927188506   -2.65311e-03   1.06579e-04 DIIS
   @DF-RHF iter   7:  -296.72476531102592   -1.60391e-05   1.86217e-05 DIIS
   @DF-RHF iter   8:  -296.72476564405105   -3.33025e-07   1.62520e-06 DIIS
   @DF-RHF iter   9:  -296.72476564695796   -2.90692e-09   1.67134e-07 DIIS
   @DF-RHF iter  10:  -296.72476564700514   -4.71800e-11   2.25387e-08 DIIS
   @DF-RHF iter  11:  -296.72476564700679   -1.64846e-12   2.53030e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.432629     2Ap    -5.281009     3Ap    -5.281007  
       1App   -5.281007     4Ap    -1.974520     5Ap    -1.974519  
       2App   -1.974519     3App   -1.974517     6Ap    -1.974517  
       7Ap    -0.580261     4App   -0.101912     8Ap    -0.101912  
       9Ap    -0.101910  

    Virtual:                                                              

      10Ap     0.144948    11Ap     0.194499    12Ap     0.222436  
      13Ap     0.278187    14Ap     0.292617     5App    0.293392  
      15Ap     0.345039    16Ap     0.384469    17Ap     0.394148  
       6App    0.449937    18Ap     0.452789    19Ap     0.534354  
      20Ap     0.552918     7App    0.579030    21Ap     0.593622  
      22Ap     0.650463    23Ap     0.670037     8App    0.670649  
      24Ap     0.701060     9App    0.751739    25Ap     0.755746  
      26Ap     0.821461    27Ap     0.825368    10App    0.825373  
      28Ap     0.825477    29Ap     0.835354    30Ap     0.893428  
      31Ap     0.893429    11App    0.893429    12App    0.893429  
      32Ap     0.893429    13App    0.910413    33Ap     0.954094  
      34Ap     0.976956    35Ap     1.041324    36Ap     1.135160  
      37Ap     1.159443    38Ap     1.285857    39Ap     1.335619  
      14App    1.581361    40Ap     1.642122    41Ap     1.715692  
      42Ap     1.738449    43Ap     1.791091    44Ap     1.803251  
      45Ap     1.829733    46Ap     1.912784    47Ap     1.998544  
      15App    2.000815    16App    2.092278    17App    2.111262  
      48Ap     2.113338    49Ap     2.146639    18App    2.207124  
      50Ap     2.232161    19App    2.241986    51Ap     2.263803  
      20App    2.274247    52Ap     2.322030    21App    2.333583  
      53Ap     2.383201    54Ap     2.405405    55Ap     2.409392  
      22App    2.446390    56Ap     2.485269    23App    2.508689  
      57Ap     2.634795    58Ap     2.685692    59Ap     2.705887  
      24App    2.739374    60Ap     2.762602    61Ap     2.891019  
      25App    2.897875    26App    2.907421    62Ap     2.981858  
      63Ap     3.011630    64Ap     3.094646    27App    3.174349  
      65Ap     3.177847    66Ap     3.206433    67Ap     3.268112  
      68Ap     3.301278    69Ap     3.405998    70Ap     3.483776  
      28App    3.505149    71Ap     3.552963    72Ap     3.633501  
      73Ap     3.935402    29App    3.965656    30App    3.987083  
      31App    4.047830    32App    4.093225    33App    4.125011  
      34App    4.156641    35App    4.270612    74Ap     4.297301  
      75Ap     4.321518    36App    4.397475    76Ap     4.407761  
      37App    4.425230    77Ap     4.484216    78Ap     4.651358  
      79Ap     4.804845    80Ap     4.914894    81Ap     5.033993  
      82Ap     5.077329    38App    5.228574    83Ap     5.258248  
      84Ap     5.453579    85Ap     5.873989    86Ap     6.226788  
      87Ap     6.247909    88Ap     6.344935    89Ap     6.379661  
      39App   19.430208    90Ap    19.430209    91Ap    19.430280  
      92Ap    19.484882    93Ap    19.724321    94Ap    26.720028  
      95Ap    26.861125    96Ap    26.957352    97Ap    56.641003  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72476564700679

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3810540400097580
    Two-Electron Energy =                 228.6562883930029670
    Total Energy =                       -296.7247656470067909


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.628469777479     2.113719298542     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13613  B =      0.00210  C =      0.00207 [cm^-1]
  Rotational constants: A =   4081.02461  B =     63.09429  C =     62.15894 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5476030035E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72923677552029   -2.96729e+02   1.29211e-03 
   @DF-RHF iter   1:  -296.74260427234583   -1.33675e-02   1.74690e-04 
   @DF-RHF iter   2:  -296.74382600064791   -1.22173e-03   5.40086e-05 DIIS
   @DF-RHF iter   3:  -296.74399010101814   -1.64100e-04   9.01310e-06 DIIS
   @DF-RHF iter   4:  -296.74399271206801   -2.61105e-06   2.85366e-06 DIIS
   @DF-RHF iter   5:  -296.74399286697781   -1.54910e-07   1.91262e-07 DIIS
   @DF-RHF iter   6:  -296.74399286980679   -2.82898e-09   3.13157e-08 DIIS
   @DF-RHF iter   7:  -296.74399286983254   -2.57501e-11   1.09665e-08 DIIS
   @DF-RHF iter   8:  -296.74399286983464   -2.10321e-12   2.83918e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465898     2Ap    -5.314079     3Ap    -5.314078  
       1App   -5.314078     4Ap    -2.007977     5Ap    -2.007976  
       2App   -2.007976     6Ap    -2.007974     3App   -2.007974  
       7Ap    -0.608644     8Ap    -0.126940     9Ap    -0.126939  
       4App   -0.126939  

    Virtual:                                                              

      10Ap     0.097154    11Ap     0.128051    12Ap     0.148600  
      13Ap     0.178402     5App    0.180538    14Ap     0.184074  
       6App    0.185702    15Ap     0.189389    16Ap     0.198362  
      17Ap     0.207049    18Ap     0.229755     7App    0.237885  
      19Ap     0.253048     8App    0.258950    20Ap     0.260009  
      21Ap     0.273262    22Ap     0.288794    23Ap     0.289042  
       9App    0.306190    10App    0.310833    24Ap     0.312814  
      25Ap     0.330411    26Ap     0.338707    11App    0.340467  
      27Ap     0.343928    12App    0.344353    28Ap     0.347348  
      29Ap     0.353345    30Ap     0.358325    13App    0.365275  
      31Ap     0.377502    32Ap     0.388202    14App    0.393638  
      33Ap     0.399249    15App    0.403397    34Ap     0.419819  
      16App    0.422641    35Ap     0.431787    36Ap     0.448760  
      37Ap     0.460711    38Ap     0.462992    17App    0.463576  
      39Ap     0.472188    18App    0.488305    40Ap     0.500257  
      19App    0.514107    41Ap     0.514142    42Ap     0.527226  
      43Ap     0.534026    20App    0.536563    44Ap     0.542703  
      21App    0.543026    45Ap     0.549607    22App    0.551176  
      46Ap     0.562561    47Ap     0.574315    48Ap     0.584336  
      49Ap     0.603438    50Ap     0.615135    23App    0.627080  
      51Ap     0.627354    52Ap     0.640854    24App    0.644975  
      53Ap     0.654644    54Ap     0.667576    55Ap     0.692635  
      25App    0.693360    26App    0.697827    56Ap     0.712511  
      27App    0.715124    57Ap     0.716270    28App    0.717694  
      29App    0.719847    58Ap     0.722023    59Ap     0.735307  
      30App    0.738365    60Ap     0.749270    61Ap     0.764731  
      31App    0.766141    62Ap     0.770478    63Ap     0.791315  
      64Ap     0.799172    65Ap     0.818829    66Ap     0.837753  
      32App    0.841555    67Ap     0.852027    68Ap     0.854547  
      33App    0.878179    69Ap     0.881261    34App    0.893372  
      70Ap     0.936462    71Ap     0.942516    72Ap     0.945959  
      35App    0.967150    73Ap     0.982847    74Ap     1.005110  
      75Ap     1.019993    76Ap     1.061630    77Ap     1.068442  
      78Ap     1.095856    36App    1.109384    79Ap     1.164331  
      80Ap     1.210906    81Ap     1.282037    37App    1.300191  
      82Ap     1.325211    38App    1.360497    83Ap     1.364250  
      84Ap     1.385712    39App    1.386156    85Ap     1.386156  
      40App    1.386156    41App    1.386158    86Ap     1.386159  
      87Ap     1.386196    88Ap     1.386739    42App    1.392190  
      89Ap     1.406207    90Ap     1.435127    43App    1.436472  
      91Ap     1.437762    44App    1.462139    92Ap     1.463814  
      45App    1.473430    93Ap     1.487960    94Ap     1.494429  
      46App    1.502697    95Ap     1.547526    96Ap     1.550174  
      47App    1.559499    97Ap     1.570034    48App    1.590518  
      98Ap     1.598178    99Ap     1.613085   100Ap     1.625196  
      49App    1.628566    50App    1.650422   101Ap     1.659466  
     102Ap     1.665903   103Ap     1.678154    51App    1.682694  
     104Ap     1.686384    52App    1.694241   105Ap     1.695706  
     106Ap     1.712619   107Ap     1.716060    53App    1.727395  
     108Ap     1.746215    54App    1.772651   109Ap     1.785821  
     110Ap     1.802313   111Ap     1.823529   112Ap     1.851580  
      55App    1.864494   113Ap     1.865288   114Ap     1.879919  
      56App    1.908197   115Ap     1.914575    57App    1.998858  
     116Ap     2.002669    58App    2.026628   117Ap     2.026745  
      59App    2.028102   118Ap     2.033500   119Ap     2.046382  
     120Ap     2.054959   121Ap     2.117424    60App    2.132818  
     122Ap     2.133692   123Ap     2.194341    61App    2.196575  
     124Ap     2.226375    62App    2.232771   125Ap     2.344697  
     126Ap     2.369996    63App    2.434746   127Ap     2.436890  
      64App    2.447227   128Ap     2.471808   129Ap     2.527184  
     130Ap     2.556628   131Ap     2.571776    65App    2.654660  
     132Ap     2.665771    66App    2.736852   133Ap     2.760836  
     134Ap     2.840487   135Ap     2.919028   136Ap     2.945149  
     137Ap     3.105805   138Ap     3.152817   139Ap     3.165509  
     140Ap     3.281619   141Ap     3.306028   142Ap     3.513318  
     143Ap     3.564010    67App    3.692972   144Ap     3.711247  
      68App    3.748068   145Ap     3.748068    69App    3.748069  
     146Ap     3.748069    70App    3.748071   147Ap     3.748075  
     148Ap     3.748137    71App    3.768495    72App    3.811884  
      73App    3.881504   149Ap     3.899253    74App    3.905207  
      75App    3.922265    76App    3.939179   150Ap     3.963638  
      77App    3.985033   151Ap     4.000635   152Ap     4.078074  
      78App    4.081363    79App    4.091280   153Ap     4.108156  
     154Ap     4.119044   155Ap     4.180253   156Ap     4.202970  
      80App    4.239648   157Ap     4.255196   158Ap     4.285796  
      81App    4.299162   159Ap     4.305467   160Ap     4.370616  
      82App    4.379783    83App    4.421512   161Ap     4.426841  
      84App    4.449197   162Ap     4.466701   163Ap     4.504831  
      85App    4.538199   164Ap     4.541015   165Ap     4.600998  
     166Ap     4.631993    86App    4.644956    87App    4.652861  
     167Ap     4.654620    88App    4.677487   168Ap     4.696152  
      89App    4.710796   169Ap     4.723110    90App    4.742681  
      91App    4.753975   170Ap     4.763481   171Ap     4.781252  
     172Ap     4.800906   173Ap     4.837715    92App    4.842054  
     174Ap     4.847222    93App    4.850953    94App    4.881821  
      95App    4.892188   175Ap     4.896448   176Ap     4.908927  
      96App    4.909813   177Ap     4.912315   178Ap     4.931958  
      97App    4.932427    98App    4.932594   179Ap     4.944435  
      99App    4.972453   180Ap     4.985085   181Ap     5.018916  
     182Ap     5.031794   183Ap     5.062806   100App    5.076022  
     184Ap     5.081179   101App    5.100984   185Ap     5.145005  
     186Ap     5.167736   102App    5.177212   187Ap     5.237260  
     188Ap     5.240640   103App    5.287192   189Ap     5.290230  
     190Ap     5.326763   191Ap     5.367032   192Ap     5.439595  
     193Ap     5.462778   194Ap     5.494616   104App    5.498812  
     195Ap     5.542451   196Ap     5.561498   197Ap     5.611186  
     198Ap     5.683467   199Ap     5.788370   200Ap     5.838671  
     201Ap     5.863220   202Ap     5.915702   203Ap     5.935971  
     105App    5.984941   204Ap     6.067332   106App    6.098064  
     205Ap     6.209336   206Ap     6.217647   107App    6.239942  
     108App    6.322743   207Ap     6.358597   109App    6.378560  
     110App    6.456367   208Ap     6.478847   111App    6.484542  
     112App    6.521213   209Ap     6.558339   113App    6.605356  
     210Ap     6.628764   114App    6.762476   211Ap     6.767272  
     115App    6.800828   212Ap     6.802766   213Ap     6.941545  
     214Ap     6.981828   116App    7.070278   215Ap     7.125159  
     216Ap     7.142833   117App    7.209963   118App    7.303408  
     217Ap     7.311828   119App    7.346789   120App    7.390026  
     121App    7.422677   122App    7.427865   218Ap     7.465741  
     123App    7.524733   124App    7.572207   219Ap     7.601227  
     220Ap     7.679113   125App    7.757215   221Ap     7.843132  
     126App    7.909310   222Ap     7.929782   223Ap     7.966603  
     224Ap     8.060238   225Ap     8.107337   226Ap     8.176969  
     227Ap     8.339903   228Ap     8.379985   229Ap     8.688110  
     230Ap     8.729947   231Ap     8.831956   232Ap     8.861139  
     233Ap     8.937018   234Ap     9.440606   235Ap     9.469167  
     236Ap     9.518006   237Ap     9.591494   238Ap     9.812046  
     239Ap     9.841829   240Ap    11.492754   241Ap    11.676665  
     242Ap    14.947448   243Ap    14.991540   244Ap    15.351007  
     127App   35.493959   245Ap    35.494482   246Ap    35.501588  
     247Ap    43.698248   248Ap    67.376704   249Ap    67.570439  
     250Ap    94.692732   251Ap    94.767393   252Ap    95.229509  
     253Ap   118.938246  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74399286983464

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6130402189750157
    Two-Electron Energy =                 227.8690473491404020
    Total Energy =                       -296.7439928698346421



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:   360.3930      Y:    99.8588      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -374.8114      Y:  -103.8538      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -14.4184      Y:    -3.9950      Z:     0.0000     Total:    14.9616

  Dipole Moment: [D]
     X:   -36.6479      Y:   -10.1543      Z:     0.0000     Total:    38.0286


*** tstop() called on g5 at Tue Mar 12 16:23:22 2019
Module time:
	user time   =      53.43 seconds =       0.89 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =         18 seconds =       0.30 minutes
Total time:
	user time   =    8946.22 seconds =     149.10 minutes
	system time =     149.32 seconds =       2.49 minutes
	total time  =       3172 seconds =      52.87 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:23:22 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7439928698346421 [Eh]
	 Singles Energy            =      -0.0000000000000021 [Eh]
	 Same-Spin Energy          =      -0.2114927605905727 [Eh]
	 Opposite-Spin Energy      =      -0.3798050315906393 [Eh]
	 Correlation Energy        =      -0.5912977921812141 [Eh]
	 Total Energy              =    -297.3352906620158365 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0704975868635242 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4557660379087671 [Eh]
	 SCS Correlation Energy    =      -0.5262636247722935 [Eh]
	 SCS Total Energy          =    -297.2702564946069401 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:23:26 2019
Module time:
	user time   =      11.62 seconds =       0.19 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8957.84 seconds =     149.30 minutes
	system time =     149.69 seconds =       2.49 minutes
	total time  =       3176 seconds =      52.93 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33529066201584)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g5
*** at Tue Mar 12 16:23:26 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.628469777479     2.113719298542     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13613  B =      0.00210  C =      0.00207 [cm^-1]
  Rotational constants: A =   4081.02461  B =     63.09429  C =     62.15894 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798556739E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127544394690   -2.41091e+02   8.32209e-02 
   @DF-RHF iter   1:  -243.22959468468648   -2.13832e+00   1.03470e-02 
   @DF-RHF iter   2:  -243.36106718520227   -1.31473e-01   4.24447e-03 DIIS
   @DF-RHF iter   3:  -243.38496522926147   -2.38980e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723330856459   -2.26808e-03   2.55718e-04 DIIS
   @DF-RHF iter   5:  -243.38738347071933   -1.50162e-04   9.28279e-05 DIIS
   @DF-RHF iter   6:  -243.38740844141103   -2.49707e-05   2.11192e-05 DIIS
   @DF-RHF iter   7:  -243.38740969169822   -1.25029e-06   5.92158e-06 DIIS
   @DF-RHF iter   8:  -243.38740978036373   -8.86655e-08   1.57443e-06 DIIS
   @DF-RHF iter   9:  -243.38740978701099   -6.64727e-09   4.50711e-07 DIIS
   @DF-RHF iter  10:  -243.38740978759361   -5.82617e-10   1.55621e-07 DIIS
   @DF-RHF iter  11:  -243.38740978765932   -6.57110e-11   4.40371e-08 DIIS
   @DF-RHF iter  12:  -243.38740978766580   -6.48015e-12   1.72509e-08 DIIS
   @DF-RHF iter  13:  -243.38740978766711   -1.30740e-12   5.94658e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791973  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.013766     5App    0.006777    18Ap     0.023029  
      19Ap     0.028734    20Ap     0.054408    21Ap     0.079295  
      22Ap     0.096052    23Ap     0.115183     6App    0.116607  
      24Ap     0.121025    25Ap     0.182241    26Ap     0.187311  
      27Ap     0.189113     7App    0.189272    28Ap     0.222490  
      29Ap     0.313912    30Ap     0.324531    31Ap     0.368677  
       8App    0.470427    32Ap     0.496674    33Ap     0.519148  
       9App    0.533818    34Ap     0.545031    35Ap     0.564724  
      36Ap     0.574468    37Ap     0.696919    38Ap     0.701325  
      10App    0.723508    39Ap     0.724386    40Ap     0.742659  
      41Ap     0.775871    42Ap     0.787629    11App    0.817742  
      12App    0.839295    43Ap     0.860565    44Ap     0.884595  
      45Ap     0.912880    13App    0.927060    46Ap     0.934825  
      47Ap     0.945466    48Ap     1.006751    49Ap     1.007060  
      14App    1.007123    15App    1.007975    50Ap     1.007975  
      51Ap     1.099596    52Ap     1.108102    53Ap     1.109101  
      16App    1.109177    54Ap     1.119146    55Ap     1.194983  
      17App    1.219654    18App    1.288362    56Ap     1.296533  
      19App    1.300197    20App    1.378068    21App    1.397811  
      57Ap     1.404408    58Ap     1.433812    59Ap     1.514932  
      22App    1.618360    23App    1.666594    60Ap     1.743717  
      61Ap     1.785060    24App    1.849555    62Ap     1.882319  
      25App    1.891279    63Ap     1.927335    26App    1.939907  
      64Ap     1.951715    65Ap     1.975870    66Ap     2.000923  
      67Ap     2.012881    27App    2.066013    68Ap     2.093270  
      69Ap     2.106237    70Ap     2.164322    71Ap     2.269365  
      72Ap     2.330397    73Ap     2.414473    28App    2.423634  
      74Ap     2.430789    75Ap     2.500129    76Ap     2.561430  
      29App    2.595255    77Ap     2.629534    30App    2.652801  
      31App    2.686290    32App    2.778283    78Ap     2.801477  
      33App    2.927552    34App    2.972886    79Ap     3.067574  
      35App    3.115648    80Ap     3.138221    81Ap     3.164563  
      82Ap     3.182218    83Ap     3.257410    84Ap     3.337762  
      85Ap     3.386062    86Ap     3.419361    87Ap     3.808490  
      88Ap     3.872615    89Ap     7.758222    90Ap     7.758534  
      36App    7.758555    91Ap     9.173713    92Ap    10.190269  
      93Ap    10.190325    37App   10.190337    38App   10.190502  
      94Ap    10.190502    95Ap    53.972951    96Ap    53.973041  
      39App   53.973045    97Ap   128.356933  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38740978766711

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388068850875015
    Two-Electron Energy =                 266.1083652130930091
    Total Energy =                       -243.3874097876671385


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           7.628469777479     2.113719298542     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13613  B =      0.00210  C =      0.00207 [cm^-1]
  Rotational constants: A =   4081.02461  B =     63.09429  C =     62.15894 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5476030035E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52227921094703   -2.43522e+02   1.33506e-02 
   @DF-RHF iter   1:  -243.66289356718940   -1.40614e-01   4.22301e-04 
   @DF-RHF iter   2:  -243.66382918602136   -9.35619e-04   7.48173e-05 DIIS
   @DF-RHF iter   3:  -243.66389285510735   -6.36691e-05   2.75758e-05 DIIS
   @DF-RHF iter   4:  -243.66390231661296   -9.46151e-06   7.09487e-06 DIIS
   @DF-RHF iter   5:  -243.66390327813528   -9.61522e-07   1.83273e-06 DIIS
   @DF-RHF iter   6:  -243.66390332991162   -5.17763e-08   6.80353e-07 DIIS
   @DF-RHF iter   7:  -243.66390333862054   -8.70892e-09   1.35949e-07 DIIS
   @DF-RHF iter   8:  -243.66390333896450   -3.43960e-10   5.52796e-08 DIIS
   @DF-RHF iter   9:  -243.66390333902211   -5.76108e-11   1.33692e-08 DIIS
   @DF-RHF iter  10:  -243.66390333902763   -5.51381e-12   5.25709e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789429     3Ap   -15.787251  
       4Ap   -11.595720     5Ap   -11.440112     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826238  
      15Ap    -0.797592     2App   -0.745548    16Ap    -0.727185  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084185    18Ap    -0.057825    19Ap    -0.049097  
      20Ap    -0.025195     5App   -0.020855    21Ap    -0.020593  
       6App   -0.011928    22Ap    -0.009244    23Ap    -0.006060  
      24Ap    -0.002543    25Ap     0.010363     7App    0.017159  
      26Ap     0.038298     8App    0.047372    27Ap     0.048278  
      28Ap     0.059852     9App    0.060880    29Ap     0.075351  
      10App    0.078321    30Ap     0.098122    31Ap     0.101856  
      11App    0.112392    32Ap     0.114221    33Ap     0.123797  
      12App    0.127091    34Ap     0.128873    35Ap     0.132286  
      13App    0.132299    14App    0.144115    36Ap     0.147443  
      37Ap     0.152094    15App    0.153217    38Ap     0.160114  
      39Ap     0.162940    40Ap     0.168568    41Ap     0.175476  
      16App    0.175885    17App    0.187502    42Ap     0.201843  
      43Ap     0.205177    44Ap     0.217296    45Ap     0.221190  
      18App    0.221756    46Ap     0.231193    47Ap     0.238514  
      48Ap     0.253035    19App    0.254396    49Ap     0.268684  
      20App    0.269727    50Ap     0.272803    51Ap     0.291101  
      52Ap     0.297304    21App    0.303482    53Ap     0.311095  
      54Ap     0.315499    55Ap     0.325668    22App    0.329000  
      23App    0.335206    56Ap     0.343076    57Ap     0.357663  
      58Ap     0.372684    59Ap     0.374219    24App    0.377352  
      60Ap     0.396869    25App    0.404525    61Ap     0.405762  
      62Ap     0.416049    63Ap     0.424006    64Ap     0.428681  
      26App    0.439822    65Ap     0.441963    66Ap     0.457033  
      27App    0.470212    67Ap     0.478511    28App    0.508967  
      68Ap     0.513931    69Ap     0.524755    29App    0.537339  
      70Ap     0.555970    30App    0.557703    71Ap     0.567572  
      31App    0.606358    72Ap     0.608213    32App    0.609031  
      73Ap     0.614812    74Ap     0.617768    75Ap     0.637685  
      33App    0.638741    76Ap     0.639110    34App    0.639947  
      77Ap     0.650313    35App    0.650757    78Ap     0.657311  
      79Ap     0.687447    80Ap     0.702401    81Ap     0.711945  
      36App    0.737614    82Ap     0.743262    83Ap     0.753899  
      37App    0.757895    84Ap     0.767027    85Ap     0.782731  
      38App    0.784433    86Ap     0.802948    87Ap     0.806749  
      88Ap     0.831744    89Ap     0.862337    90Ap     0.877517  
      91Ap     0.913933    39App    0.927042    92Ap     0.937533  
      93Ap     0.951987    40App    0.960928    94Ap     0.973176  
      41App    0.980007    95Ap     0.999612    96Ap     1.013098  
      97Ap     1.030292    42App    1.054783    98Ap     1.062894  
      43App    1.065191    44App    1.088755    99Ap     1.098002  
      45App    1.110554   100Ap     1.122228   101Ap     1.135616  
      46App    1.164288   102Ap     1.171469   103Ap     1.197060  
      47App    1.204293   104Ap     1.220462    48App    1.238340  
     105Ap     1.280758    49App    1.284035   106Ap     1.297886  
     107Ap     1.335522   108Ap     1.364490    50App    1.365491  
     109Ap     1.377018   110Ap     1.404126   111Ap     1.434488  
     112Ap     1.457674   113Ap     1.489190    51App    1.503864  
     114Ap     1.512934    52App    1.547871   115Ap     1.567318  
     116Ap     1.597203   117Ap     1.618018   118Ap     1.632278  
      53App    1.639395   119Ap     1.664405    54App    1.676835  
      55App    1.712870   120Ap     1.730961   121Ap     1.843071  
      56App    1.849708    57App    1.887014   122Ap     1.887586  
      58App    1.890850   123Ap     1.896235   124Ap     1.900048  
      59App    1.900099   125Ap     1.900431    60App    1.900456  
     126Ap     1.900588    61App    1.901054   127Ap     1.901054  
     128Ap     1.928924   129Ap     1.942547    62App    1.978232  
     130Ap     1.984558   131Ap     1.989719   132Ap     2.000525  
     133Ap     2.036480   134Ap     2.099740    63App    2.174421  
      64App    2.233862   135Ap     2.233946    65App    2.234491  
     136Ap     2.236138   137Ap     2.244230   138Ap     2.251834  
     139Ap     2.294602   140Ap     2.382890   141Ap     2.405088  
     142Ap     2.441702   143Ap     2.527278    66App    2.545930  
      67App    2.601420   144Ap     2.621223    68App    2.688927  
     145Ap     2.737525   146Ap     2.797099   147Ap     2.822950  
     148Ap     2.874399    69App    2.883652   149Ap     2.901421  
     150Ap     2.925723   151Ap     2.971767    70App    2.991842  
      71App    3.001575   152Ap     3.027465   153Ap     3.042082  
     154Ap     3.054078    72App    3.064144    73App    3.137928  
     155Ap     3.156356    74App    3.157871    75App    3.185894  
     156Ap     3.201898   157Ap     3.232551   158Ap     3.265728  
     159Ap     3.277246    76App    3.281050   160Ap     3.283473  
      77App    3.294085    78App    3.299015    79App    3.325398  
     161Ap     3.329357    80App    3.350867   162Ap     3.360478  
     163Ap     3.415240   164Ap     3.425309   165Ap     3.462462  
      81App    3.486640    82App    3.521519   166Ap     3.545854  
     167Ap     3.564584   168Ap     3.586019    83App    3.589498  
      84App    3.628860   169Ap     3.637470    85App    3.657082  
     170Ap     3.662650   171Ap     3.691410    86App    3.735182  
     172Ap     3.741610   173Ap     3.798610    87App    3.822338  
     174Ap     3.875846    88App    3.901439   175Ap     3.929171  
      89App    3.932182   176Ap     3.942314    90App    4.017902  
     177Ap     4.031599    91App    4.042429   178Ap     4.049100  
     179Ap     4.089272   180Ap     4.103644    92App    4.124315  
     181Ap     4.126797    93App    4.179247   182Ap     4.203674  
      94App    4.206243    95App    4.215045   183Ap     4.220829  
     184Ap     4.233817    96App    4.238956   185Ap     4.270258  
      97App    4.287552   186Ap     4.306837    98App    4.344064  
     187Ap     4.355023    99App    4.386669   188Ap     4.427298  
     189Ap     4.429641   100App    4.453864   190Ap     4.463808  
     191Ap     4.504010   192Ap     4.529809   193Ap     4.560566  
     194Ap     4.576588   195Ap     4.603374   196Ap     4.625854  
     101App    4.670771   197Ap     4.711794   198Ap     4.820791  
     199Ap     4.867048   200Ap     4.916923   201Ap     4.939089  
     202Ap     4.942924   102App    4.962422   103App    4.980839  
     203Ap     4.990423   104App    5.013913   204Ap     5.026356  
     105App    5.039823   106App    5.072514   205Ap     5.108758  
     107App    5.141798   108App    5.201877   206Ap     5.241771  
     109App    5.270680   207Ap     5.270835   208Ap     5.333385  
     209Ap     5.384179   110App    5.392849   111App    5.398903  
     210Ap     5.455674   211Ap     5.495390   112App    5.515794  
     212Ap     5.554558   213Ap     5.565499   113App    5.571017  
     114App    5.610141   214Ap     5.632318   215Ap     5.671918  
     115App    5.744027   216Ap     5.772688   116App    5.794927  
     217Ap     5.817997   117App    5.850752   118App    5.866590  
     218Ap     5.883814   219Ap     5.939982   220Ap     5.985508  
     119App    6.012842   221Ap     6.032397   120App    6.085116  
     222Ap     6.104777   223Ap     6.147592   224Ap     6.168574  
     225Ap     6.314913   226Ap     6.441037   227Ap     6.597918  
     228Ap     6.734204   229Ap     6.812366   230Ap     6.968478  
     231Ap     7.046303   232Ap     7.122305   233Ap     7.159850  
     234Ap     7.318370   121App   10.062164   235Ap    10.062851  
     236Ap    10.072203   237Ap    10.124000   122App   10.124015  
     238Ap    10.124024   123App   10.124095   239Ap    10.124096  
     124App   10.124234   240Ap    10.124234   125App   12.600659  
     241Ap    12.600741   126App   12.601475   242Ap    12.605374  
     243Ap    12.617483   244Ap    16.904786   245Ap    24.411351  
     246Ap    24.733651   247Ap    34.008291   248Ap    34.067428  
     249Ap    34.514388   127App   84.053964   250Ap    84.054576  
     251Ap    84.062873   252Ap    88.075232   253Ap   288.894259  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390333902763

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988729432592436
    Two-Electron Energy =                 266.3919377199042628
    Total Energy =                       -243.6639033390276268



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g5 at Tue Mar 12 16:23:45 2019
Module time:
	user time   =      57.87 seconds =       0.96 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         19 seconds =       0.32 minutes
Total time:
	user time   =    9015.74 seconds =     150.26 minutes
	system time =     150.45 seconds =       2.51 minutes
	total time  =       3195 seconds =      53.25 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:23:45 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639033390276268 [Eh]
	 Singles Energy            =      -0.0000000000001102 [Eh]
	 Same-Spin Energy          =      -0.2392636546725023 [Eh]
	 Opposite-Spin Energy      =      -0.8066692761098526 [Eh]
	 Correlation Energy        =      -1.0459329307824650 [Eh]
	 Total Energy              =    -244.7098362698100971 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797545515575008 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680031313318231 [Eh]
	 SCS Correlation Energy    =      -1.0477576828894339 [Eh]
	 SCS Total Energy          =    -244.7116610219170525 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:23:49 2019
Module time:
	user time   =      12.99 seconds =       0.22 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    9028.73 seconds =     150.48 minutes
	system time =     150.91 seconds =       2.52 minutes
	total time  =       3199 seconds =      53.32 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70983626981010)

   ==> 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 g5
*** at Tue Mar 12 16:23:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.628469777479     2.113719298542     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13613  B =      0.00210  C =      0.00207 [cm^-1]
  Rotational constants: A =   4081.02461  B =     63.09429  C =     62.15894 [MHz]
  Nuclear repulsion =  260.883116126942355

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7798556739E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41004559589140   -2.88410e+02   2.43983e-01 
   @DF-RHF iter   1:  -416.33881211475040   -1.27929e+02   2.45086e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -408.82832903320508    7.51048e+00   2.05783e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -504.03622764589659   -9.52079e+01   1.13565e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -428.71748834836484    7.53187e+01   8.94280e-02 DIIS
   @DF-RHF iter   5:  -389.13133729277649    3.95862e+01   1.49518e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   6:  -389.60495513330898   -4.73618e-01   1.48452e-01 DIIS
   @DF-RHF iter   7:  -476.77095755078471   -8.71660e+01   1.09562e-01 DIIS
   @DF-RHF iter   8:  -477.46628564070807   -6.95328e-01   1.08274e-01 DIIS
   @DF-RHF iter   9:  -477.66579995312082   -1.99514e-01   1.05810e-01 DIIS
   @DF-RHF iter  10:  -477.80685692010115   -1.41057e-01   1.07751e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter  11:  -477.97558283547119   -1.68726e-01   1.07457e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter  12:  -424.88393376061777    5.30916e+01   1.33662e-01 DIIS
   @DF-RHF iter  13:  -499.84982861896037   -7.49659e+01   8.96137e-02 DIIS
   @DF-RHF iter  14:  -501.17403850381402   -1.32421e+00   8.61990e-02 DIIS
   @DF-RHF iter  15:  -502.38258933536315   -1.20855e+00   8.33966e-02 DIIS
   @DF-RHF iter  16:  -519.28519315578205   -1.69026e+01   6.68616e-02 DIIS
   @DF-RHF iter  17:  -520.91834480876719   -1.63315e+00   5.89597e-02 DIIS
   @DF-RHF iter  18:  -522.90193627978294   -1.98359e+00   4.94660e-02 DIIS
   @DF-RHF iter  19:  -539.95959858286233   -1.70577e+01   1.03101e-02 DIIS
   @DF-RHF iter  20:  -540.16435561370668   -2.04757e-01   3.97735e-03 DIIS
   @DF-RHF iter  21:  -540.17719741219184   -1.28418e-02   1.62960e-03 DIIS
   @DF-RHF iter  22:  -540.18105147875644   -3.85407e-03   7.27707e-04 DIIS
   @DF-RHF iter  23:  -540.18182690796789   -7.75429e-04   3.21149e-04 DIIS
   @DF-RHF iter  24:  -540.18202221239903   -1.95304e-04   9.22354e-05 DIIS
   @DF-RHF iter  25:  -540.18203715163543   -1.49392e-05   1.49171e-05 DIIS
   @DF-RHF iter  26:  -540.18203771016181   -5.58526e-07   3.75678e-06 DIIS
   @DF-RHF iter  27:  -540.18203774801430   -3.78525e-08   1.23973e-06 DIIS
   @DF-RHF iter  28:  -540.18203775191705   -3.90276e-09   4.55470e-07 DIIS
   @DF-RHF iter  29:  -540.18203775236225   -4.45198e-10   1.05536e-07 DIIS
   @DF-RHF iter  30:  -540.18203775240011   -3.78577e-11   2.84082e-08 DIIS
   @DF-RHF iter  31:  -540.18203775240409   -3.97904e-12   9.06217e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.730625     2Ap   -15.722933     3Ap   -15.719844  
       4Ap   -11.533053     5Ap   -11.384639     6Ap    -7.502735  
       7Ap    -5.351239     8Ap    -5.351055     1App   -5.351044  
       9Ap    -2.044754    10Ap    -2.044694     2App   -2.044682  
       3App   -2.044496    11Ap    -2.044496    12Ap    -1.457585  
      13Ap    -1.321813    14Ap    -1.307887    15Ap    -1.070508  
      16Ap    -0.971145    17Ap    -0.911780    18Ap    -0.872294  
      19Ap    -0.799053    20Ap    -0.792276     4App   -0.761441  
      21Ap    -0.734670     5App   -0.682243    22Ap    -0.664140  
      23Ap    -0.650378     6App   -0.557488     7App   -0.525835  
      24Ap    -0.173031    25Ap    -0.171549     8App   -0.171454  

    Virtual:                                                              

      26Ap     0.054014     9App    0.074011    27Ap     0.088168  
      28Ap     0.101543    29Ap     0.125816    30Ap     0.144060  
      10App    0.175349    31Ap     0.177934    32Ap     0.190313  
      33Ap     0.250125    34Ap     0.289015    35Ap     0.382784  
      36Ap     0.391438    37Ap     0.435190    11App    0.534510  
      38Ap     0.562590    39Ap     0.584241    40Ap     0.599805  
      12App    0.600504    41Ap     0.612378    42Ap     0.630191  
      43Ap     0.649282    44Ap     0.753786    45Ap     0.755965  
      13App    0.756127    46Ap     0.758401    47Ap     0.766916  
      14App    0.784755    48Ap     0.791809    49Ap     0.806479  
      50Ap     0.822754    51Ap     0.823054    15App    0.823117  
      16App    0.823931    52Ap     0.823932    53Ap     0.838946  
      54Ap     0.862034    17App    0.883610    18App    0.908527  
      55Ap     0.929873    56Ap     0.951969    19App    0.995219  
      57Ap     1.004964    58Ap     1.008907    59Ap     1.167721  
      60Ap     1.184943    61Ap     1.263244    20App    1.284901  
      21App    1.354865    62Ap     1.364699    22App    1.369416  
      23App    1.446174    24App    1.466266    63Ap     1.473457  
      64Ap     1.500076    65Ap     1.580123    25App    1.679988  
      26App    1.733231    66Ap     1.810105    67Ap     1.854604  
      27App    1.914411    68Ap     1.946848    28App    1.956666  
      69Ap     1.992879    29App    2.008416    70Ap     2.018391  
      71Ap     2.042324    72Ap     2.071169    73Ap     2.077431  
      30App    2.131039    74Ap     2.161893    75Ap     2.173905  
      76Ap     2.230897    77Ap     2.337155    78Ap     2.397065  
      79Ap     2.487574    31App    2.488402    80Ap     2.493207  
      81Ap     2.565872    82Ap     2.628627    32App    2.664016  
      83Ap     2.696341    33App    2.720792    34App    2.752636  
      35App    2.845108    84Ap     2.865214    36App    2.993935  
      37App    3.041152    85Ap     3.132548    38App    3.179421  
      86Ap     3.203441    87Ap     3.231963    88Ap     3.252321  
      89Ap     3.324502    90Ap     3.407897    91Ap     3.453247  
      92Ap     3.486434    93Ap     3.878040    94Ap     3.939690  
      95Ap    19.359981    96Ap    19.360196    39App   19.360210  
      97Ap    56.570898  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.18203775240409

   => Energetics <=

    Nuclear Repulsion Energy =            260.8831161269423546
    One-Electron Energy =               -1365.1965887501696670
    Two-Electron Energy =                 564.1314348708233410
    Total Energy =                       -540.1820377524040850


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSABAFC146
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            7.628469777479     2.113719298542     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13613  B =      0.00210  C =      0.00207 [cm^-1]
  Rotational constants: A =   4081.02461  B =     63.09429  C =     62.15894 [MHz]
  Nuclear repulsion =  260.883116126942355

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSABAFC146
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSABAFC146
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSABAFC146

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5476030035E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.32136027476201   -5.40321e+02   1.34132e-02 
   @DF-RHF iter   1:  -540.47594018705263   -1.54580e-01   4.59187e-04 
   @DF-RHF iter   2:  -540.47816401179773   -2.22382e-03   9.44499e-05 DIIS
   @DF-RHF iter   3:  -540.47839067540349   -2.26664e-04   3.57210e-05 DIIS
   @DF-RHF iter   4:  -540.47841897556179   -2.83002e-05   1.10134e-05 DIIS
   @DF-RHF iter   5:  -540.47842364742871   -4.67187e-06   2.47678e-06 DIIS
   @DF-RHF iter   6:  -540.47842386091440   -2.13486e-07   1.02884e-06 DIIS
   @DF-RHF iter   7:  -540.47842390876121   -4.78468e-08   2.34491e-07 DIIS
   @DF-RHF iter   8:  -540.47842391266204   -3.90082e-09   1.02804e-07 DIIS
   @DF-RHF iter   9:  -540.47842391311644   -4.54406e-10   2.10475e-08 DIIS
   @DF-RHF iter  10:  -540.47842391313634   -1.98952e-11   7.90810e-09 DIIS

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.724934     2Ap   -15.719274     3Ap   -15.714002  
       4Ap   -11.526557     5Ap   -11.376115     6Ap    -7.537117  
       7Ap    -5.385481     8Ap    -5.385207     1App   -5.385192  
       9Ap    -2.079400    10Ap    -2.079303     2App   -2.079286  
       3App   -2.078983    11Ap    -2.078982    12Ap    -1.466202  
      13Ap    -1.331395    14Ap    -1.318078    15Ap    -1.076338  
      16Ap    -0.974069    17Ap    -0.907842    18Ap    -0.868714  
      19Ap    -0.794764    20Ap    -0.788246     4App   -0.758668  
      21Ap    -0.729761     5App   -0.679712    22Ap    -0.679631  
      23Ap    -0.662254     6App   -0.554709     7App   -0.523174  
      24Ap    -0.198478    25Ap    -0.197545     8App   -0.197475  

    Virtual:                                                              

      26Ap    -0.016232    27Ap     0.012462    28Ap     0.023721  
       9App    0.052213    29Ap     0.052686    30Ap     0.053755  
      31Ap     0.062020    10App    0.074085    32Ap     0.102173  
      11App    0.110372    33Ap     0.113540    34Ap     0.119211  
      12App    0.120975    35Ap     0.124203    13App    0.127917  
      36Ap     0.136835    37Ap     0.150715    14App    0.156116  
      38Ap     0.167939    39Ap     0.171257    15App    0.176157  
      40Ap     0.183701    41Ap     0.200492    16App    0.208311  
      42Ap     0.219523    43Ap     0.225846    44Ap     0.231346  
      45Ap     0.238011    17App    0.247894    18App    0.251255  
      46Ap     0.252377    47Ap     0.261578    48Ap     0.267135  
      19App    0.270826    49Ap     0.276966    20App    0.277385  
      50Ap     0.282028    51Ap     0.286667    21App    0.289089  
      52Ap     0.295543    53Ap     0.305819    54Ap     0.312608  
      22App    0.316237    55Ap     0.335706    56Ap     0.335971  
      23App    0.340903    57Ap     0.359338    24App    0.371299  
      58Ap     0.373387    59Ap     0.380541    25App    0.390830  
      60Ap     0.390946    61Ap     0.393355    26App    0.400049  
      62Ap     0.413467    63Ap     0.423621    64Ap     0.439104  
      65Ap     0.441639    27App    0.443949    66Ap     0.461610  
      67Ap     0.471782    28App    0.472643    29App    0.475918  
      68Ap     0.477919    69Ap     0.485849    70Ap     0.489384  
      71Ap     0.491937    72Ap     0.493491    30App    0.504216  
      73Ap     0.509755    74Ap     0.524685    31App    0.541656  
      75Ap     0.553996    32App    0.578325    76Ap     0.585450  
      77Ap     0.593039    33App    0.602788    78Ap     0.624986  
      34App    0.625317    79Ap     0.637101    80Ap     0.646026  
      35App    0.646115    36App    0.647927    81Ap     0.651579  
      82Ap     0.668099    37App    0.676862    83Ap     0.686477  
      84Ap     0.707039    38App    0.713934    85Ap     0.751331  
      86Ap     0.771625    87Ap     0.776968    39App    0.800749  
      88Ap     0.807549    89Ap     0.817526    40App    0.826754  
      90Ap     0.831608    91Ap     0.842671    41App    0.852671  
      92Ap     0.864215    93Ap     0.871324    94Ap     0.891390  
      95Ap     0.917556    96Ap     0.929735    97Ap     0.952188  
      98Ap     0.984486    42App    0.992869    99Ap     1.007750  
     100Ap     1.018142    43App    1.026654   101Ap     1.041803  
      44App    1.050350   102Ap     1.067349   103Ap     1.083588  
     104Ap     1.097336    45App    1.121439    46App    1.131800  
     105Ap     1.133701    47App    1.156017    48App    1.179722  
     106Ap     1.189672   107Ap     1.205123    49App    1.235053  
     108Ap     1.236475   109Ap     1.263999    50App    1.270384  
     110Ap     1.292133    51App    1.305074   111Ap     1.314671  
      52App    1.314741   112Ap     1.314761    53App    1.315095  
     113Ap     1.315099    54App    1.315691   114Ap     1.315691  
     115Ap     1.350551    55App    1.350649   116Ap     1.363706  
     117Ap     1.403735   118Ap     1.433311    56App    1.433349  
     119Ap     1.441910   120Ap     1.473413   121Ap     1.500536  
     122Ap     1.528712   123Ap     1.562664    57App    1.571867  
     124Ap     1.581939    58App    1.615308    59App    1.623807  
     125Ap     1.624357   126Ap     1.631423   127Ap     1.642032  
     128Ap     1.670942   129Ap     1.683753   130Ap     1.697370  
      60App    1.703843   131Ap     1.732021    61App    1.745576  
      62App    1.778968   132Ap     1.795064   133Ap     1.912127  
      63App    1.918350    64App    1.955843   134Ap     1.956434  
      65App    1.956727    66App    1.958927   135Ap     1.961652  
     136Ap     1.977563   137Ap     1.995485   138Ap     2.009342  
      67App    2.047557   139Ap     2.050355   140Ap     2.059112  
     141Ap     2.070765   142Ap     2.105712   143Ap     2.169293  
      68App    2.240993   144Ap     2.310322   145Ap     2.363574  
     146Ap     2.451621   147Ap     2.473582   148Ap     2.510539  
     149Ap     2.596904    69App    2.615032    70App    2.669626  
     150Ap     2.689843    71App    2.757184   151Ap     2.807241  
     152Ap     2.864200   153Ap     2.888727   154Ap     2.945005  
      72App    2.947701   155Ap     2.972094   156Ap     2.991343  
     157Ap     3.041236    73App    3.055732    74App    3.068852  
     158Ap     3.094494   159Ap     3.109658   160Ap     3.123191  
      75App    3.133189    76App    3.202409    77App    3.222535  
     161Ap     3.224279    78App    3.255121   162Ap     3.269164  
     163Ap     3.301665   164Ap     3.334269   165Ap     3.349789  
      79App    3.350472   166Ap     3.351589    80App    3.362057  
      81App    3.366792    82App    3.392753   167Ap     3.394832  
      83App    3.420195   168Ap     3.426162   169Ap     3.482544  
     170Ap     3.493653   171Ap     3.531834    84App    3.549923  
      85App    3.588804   172Ap     3.615058   173Ap     3.633103  
     174Ap     3.654074    86App    3.659381   175Ap     3.676642  
      87App    3.676678   176Ap     3.676715    88App    3.676886  
     177Ap     3.676888    89App    3.677247   178Ap     3.677247  
      90App    3.694344   179Ap     3.707431    91App    3.722548  
     180Ap     3.730461   181Ap     3.759088    92App    3.805300  
     182Ap     3.811475   183Ap     3.864030    93App    3.890051  
     184Ap     3.941161    94App    3.967939   185Ap     3.995050  
      95App    4.006014   186Ap     4.009609    96App    4.084503  
     187Ap     4.100398    97App    4.111177   188Ap     4.116991  
     189Ap     4.161255   190Ap     4.194176    98App    4.194503  
      99App    4.245053   191Ap     4.271800   100App    4.272521  
     101App    4.287698   192Ap     4.288014   193Ap     4.299652  
     102App    4.306550   194Ap     4.339477   103App    4.356181  
     195Ap     4.378592   104App    4.411469   196Ap     4.421492  
     105App    4.453109   197Ap     4.495713   198Ap     4.495838  
     106App    4.518453   199Ap     4.532724   200Ap     4.570281  
     201Ap     4.598911   202Ap     4.628530   203Ap     4.645808  
     204Ap     4.671101   205Ap     4.693282   107App    4.735570  
     206Ap     4.782073   207Ap     4.840014   208Ap     4.886752  
     209Ap     4.937512   210Ap     4.982073   211Ap     5.006052  
     212Ap     5.014687   108App    5.034605   109App    5.045930  
     213Ap     5.060227   110App    5.080745   214Ap     5.094084  
     111App    5.108176   112App    5.144598   215Ap     5.179214  
     113App    5.208976   114App    5.268215   216Ap     5.309947  
     217Ap     5.335522   115App    5.336853   218Ap     5.403133  
     219Ap     5.449931   116App    5.462341   117App    5.465441  
     220Ap     5.523461   221Ap     5.562938   118App    5.584683  
     222Ap     5.622439   223Ap     5.632673   119App    5.634813  
     120App    5.677740   224Ap     5.697898   225Ap     5.740363  
     121App    5.812857   226Ap     5.839492   122App    5.863346  
     227Ap     5.886791   123App    5.915341   124App    5.934643  
     228Ap     5.948977   229Ap     6.011382   230Ap     6.055920  
     125App    6.084202   231Ap     6.101628   126App    6.153563  
     232Ap     6.171936   233Ap     6.216187   234Ap     6.236954  
     235Ap     6.384491   236Ap     6.511183   237Ap     6.667817  
     238Ap     6.801830   239Ap     6.883042   240Ap     7.039962  
     241Ap     7.116194   242Ap     7.191513   243Ap     7.227849  
     244Ap     7.387832   245Ap    24.480343   246Ap    24.797848  
     247Ap    34.075800   248Ap    34.138656   249Ap    34.583690  
     127App   35.422818   250Ap    35.423337   251Ap    35.430277  
     252Ap    43.627041   253Ap   118.867031  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.47842391313634

   => Energetics <=

    Nuclear Repulsion Energy =            260.8831161269423546
    One-Electron Energy =               -1365.0093000602710163
    Two-Electron Energy =                 563.6477600201924361
    Total Energy =                       -540.4784239131363393



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:   360.3930      Y:    99.8588      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -374.2742      Y:  -103.1503      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -13.8813      Y:    -3.2916      Z:     0.0000     Total:    14.2662

  Dipole Moment: [D]
     X:   -35.2827      Y:    -8.3663      Z:     0.0000     Total:    36.2610


*** tstop() called on g5 at Tue Mar 12 16:24:09 2019
Module time:
	user time   =      62.15 seconds =       1.04 minutes
	system time =       0.86 seconds =       0.01 minutes
	total time  =         20 seconds =       0.33 minutes
Total time:
	user time   =    9090.91 seconds =     151.52 minutes
	system time =     151.77 seconds =       2.53 minutes
	total time  =       3219 seconds =      53.65 minutes

*** tstart() called on g5
*** at Tue Mar 12 16:24:09 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSABAFC146 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSABAFC146 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4784239131363393 [Eh]
	 Singles Energy            =      -0.0000000000001280 [Eh]
	 Same-Spin Energy          =      -0.4508636326095204 [Eh]
	 Opposite-Spin Energy      =      -1.1866041274197872 [Eh]
	 Correlation Energy        =      -1.6374677600294354 [Eh]
	 Total Energy              =    -542.1158916731657200 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1502878775365068 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4239249529037445 [Eh]
	 SCS Correlation Energy    =      -1.5742128304403793 [Eh]
	 SCS Total Energy          =    -542.0526367435767270 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Mar 12 16:24:14 2019
Module time:
	user time   =      16.09 seconds =       0.27 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    9107.00 seconds =     151.78 minutes
	system time =     152.36 seconds =       2.54 minutes
	total time  =       3224 seconds =      53.73 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.11589167316572)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045126931826        0.000000000000        0.000000000000
        2     -542.115891673166      -44.405547455741      -44.405547455741

   => 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]: 6.0   -44.405547

CP-corrected interaction energies

        R [Ang]         E_int [kcal/mol]             
-----------------------------------------------------
        2.0            -86.187406
        2.1            -88.763381
        2.2            -89.937159
        2.3            -90.105396
        2.4            -89.558987
        2.5            -88.512050
        2.6            -87.122488
        2.7            -85.506684
        2.8            -83.750173
        2.9            -81.915375
        3.0            -80.047301
        3.1            -78.177901
        3.2            -76.329476
        3.3            -74.517349
        3.4            -72.751845
        3.5            -71.039713
        3.6            -69.385102
        3.7            -67.790252
        3.8            -66.255988
        3.9            -64.782095
        4.0            -63.367614
        4.1            -62.011034
        4.2            -60.710499
        4.3            -59.463915
        4.4            -58.269041
        4.5            -57.123559
        4.6            -56.025120
        4.7            -54.971384
        4.8            -53.960047
        4.9            -52.988861
        5.0            -52.055656
        5.1            -51.158347
        5.2            -50.294951
        5.3            -49.463589
        5.4            -48.662490
        5.5            -47.889991
        5.6            -47.144538
        5.7            -46.424677
        5.8            -45.729053
        5.9            -45.056402
        6.0            -44.405547

    Psi4 stopped on: Tuesday, 12 March 2019 04:24PM
    Psi4 wall time for execution: 0:53:44.05

*** Psi4 exiting successfully. Buy a developer a beer!