-----------------------------------------------------------------------
          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, 13 November 2018 10:45AM

    Process ID: 11479
    Host:       g5
    PSIDATADIR: /home/mirna.damergi1/yes/envs/p4env/share/psi4
    Memory:     500.0 MiB
    Threads:    4
    
  ==> Input File <==

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

molecule dimer {
-1 1
  C1    -1.845095    0.000000   0.000000
  H2    -2.940613    0.000000   0.000000
  C3    -1.113628    1.209982   0.000000
  H4    -1.651511    2.168601   0.000000
  C5    -1.113628   -1.209983   0.000000
  H6    -1.651510   -2.168602   0.000000
  C7     0.291542    1.215097   0.000000
  H8     0.838172    2.167255   0.000000
  C9     0.291542   -1.215097   0.000000
  H10    0.838172   -2.167254   0.000000
  C11    1.086579    0.000000   0.000000
  O12    2.372926    0.000000   0.000000
--
-1 1
 i   O12   R   C11   120.0   C9   180.0
}


# 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, 4.0, 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 1000 
set mom_start 31 
set soscf true 
set soscf_max_iter 15 
set soscf_conv 1.e-4
set freeze_core false   ## false for ions
####cp("df-mp2")   ## moved to below


# get the energy at each variable
# ----------------------------------------------------------------------------
# Initialize a blank dictionary of counterpoise corrected energies
# (Need this for the syntax below to work)

ecp = {}
for R in Rvals:
   dimer.R = R
   ecp[R] = energy("mp2", bsse_type = "cp")   ## for new version
   #ecp[R] = cp("df-mp2")                     ## for beta version
   e= ecp[R] * psi_hartree2kcalmol
   psi4.print_out("R, E_int [kcal/mol]: %3.1f   %10.6f\n" % (R, e))


# print out all the energies
# ----------------------------------------------------------------------------
psi4.print_out("\n")
psi4.print_out("CP-corrected interaction energies\n\n")
psi4.print_out("        R [Ang]         E_int [kcal/mol]             \n")
psi4.print_out("-----------------------------------------------------\n")

for R in Rvals:
   e = ecp[R] * psi_hartree2kcalmol
   psi4.print_out("        %3.1f            %10.6f\n" % (R, e))



--------------------------------------------------------------------------

  Memory set to 953.674 MiB by Python driver.
Molecule: geometry: Molecule is not complete, please use 'update_geometry'
                    once all variables are set.

Molecule: Setting a variable updates the molecular geometry, for
          cartesian molecules this can lead to surprising behaviour.
          Freezing COM and orientation to prevent this.

Molecule: Setting geometry variable R to 2.000000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


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


*** tstart() called on g5
*** at Tue Nov 13 10:45:26 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.372926000000     1.732050807569     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.15314  B =      0.00844  C =      0.00800 [cm^-1]
  Rotational constants: A =   4590.90049  B =    253.14367  C =    239.91470 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.4308465296E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.98353133151249    3.52984e+02   1.86144e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -34.39794947032613   -3.87381e+02   4.88015e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.52109784999789   -2.18123e+02   5.84420e-02 DIIS
   @DF-RHF iter   3:  -268.09902851891673   -1.55779e+01   5.12756e-02 DIIS
   @DF-RHF iter   4:  -280.45036334931945   -1.23513e+01   4.33912e-02 DIIS
   @DF-RHF iter   5:  -289.49496813553537   -9.04460e+00   3.09780e-02 DIIS
   @DF-RHF iter   6:  -292.49026311539558   -2.99529e+00   2.25545e-02 DIIS
   @DF-RHF iter   7:  -296.00835333140947   -3.51809e+00   8.67268e-03 DIIS
   @DF-RHF iter   8:  -296.72724369842490   -7.18890e-01   1.18102e-03 SOSCF, nmicro = 9
   @DF-RHF iter   9:  -296.74330275623475   -1.60591e-02   7.12998e-05 SOSCF, nmicro = 9
   @DF-RHF iter  10:  -296.74359141012519   -2.88654e-04   1.59537e-06 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74359158571667   -1.75591e-07   1.12303e-09 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74359158571673   -5.68434e-14   1.29879e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464679     2Ap    -5.312862     3Ap    -5.312860  
       1App   -5.312858     4Ap    -2.006759     5Ap    -2.006759  
       2App   -2.006754     3App   -2.006749     6Ap    -2.006748  
       7Ap    -0.607700     4App   -0.126088     8Ap    -0.126063  
       9Ap    -0.126051  

    Virtual:                                                              

      10Ap     0.125649    11Ap     0.150542    12Ap     0.162960  
      13Ap     0.167997    14Ap     0.174503     5App    0.177827  
      15Ap     0.204108    16Ap     0.219664    17Ap     0.231895  
       6App    0.241530    18Ap     0.264257    19Ap     0.267179  
       7App    0.271242    20Ap     0.289967     8App    0.296028  
      21Ap     0.299360    22Ap     0.302960    23Ap     0.311285  
      24Ap     0.327680    25Ap     0.331545     9App    0.334510  
      26Ap     0.356374    27Ap     0.359194    10App    0.366952  
      28Ap     0.373874    11App    0.382446    29Ap     0.383072  
      30Ap     0.393201    12App    0.398458    31Ap     0.398849  
      32Ap     0.401831    33Ap     0.405170    13App    0.413927  
      34Ap     0.416189    35Ap     0.429889    36Ap     0.458977  
      14App    0.459610    37Ap     0.467543    15App    0.475998  
      38Ap     0.484866    16App    0.487610    39Ap     0.500294  
      17App    0.501910    40Ap     0.524001    41Ap     0.530565  
      42Ap     0.545429    18App    0.547141    43Ap     0.550259  
      19App    0.553234    20App    0.566176    44Ap     0.571321  
      45Ap     0.574376    46Ap     0.584394    47Ap     0.595031  
      48Ap     0.608213    49Ap     0.614916    21App    0.616767  
      50Ap     0.628270    22App    0.634676    51Ap     0.637277  
      23App    0.639291    52Ap     0.640240    53Ap     0.648086  
      24App    0.648917    54Ap     0.655322    55Ap     0.660137  
      56Ap     0.669147    25App    0.680290    57Ap     0.682503  
      58Ap     0.694197    59Ap     0.712872    60Ap     0.714072  
      26App    0.715057    27App    0.722705    61Ap     0.735454  
      62Ap     0.741441    28App    0.749844    29App    0.763703  
      63Ap     0.764624    64Ap     0.774584    65Ap     0.785012  
      66Ap     0.792429    30App    0.806568    67Ap     0.817410  
      31App    0.828115    32App    0.832509    33App    0.858095  
      68Ap     0.858448    69Ap     0.873250    70Ap     0.878835  
      34App    0.882100    71Ap     0.891541    72Ap     0.898692  
      35App    0.911221    73Ap     0.927946    74Ap     0.931048  
      75Ap     0.947061    76Ap     0.970754    77Ap     0.991680  
      78Ap     0.996094    36App    0.998525    37App    1.022745  
      79Ap     1.024161    80Ap     1.045431    81Ap     1.051013  
      82Ap     1.064728    38App    1.075326    83Ap     1.089927  
      84Ap     1.112311    85Ap     1.119199    86Ap     1.130518  
      87Ap     1.178231    88Ap     1.197291    89Ap     1.209587  
      39App    1.218414    40App    1.220653    90Ap     1.230787  
      91Ap     1.255589    41App    1.290988    92Ap     1.293174  
      93Ap     1.307294    94Ap     1.325306    95Ap     1.335911  
      42App    1.343587    96Ap     1.357047    43App    1.369585  
      97Ap     1.381951    44App    1.412980    98Ap     1.415990  
      99Ap     1.445950    45App    1.447853    46App    1.459514  
     100Ap     1.463740   101Ap     1.469839    47App    1.473841  
      48App    1.484154    49App    1.500229   102Ap     1.509468  
      50App    1.517038   103Ap     1.518652   104Ap     1.534113  
      51App    1.548696    52App    1.554828   105Ap     1.580089  
     106Ap     1.582815   107Ap     1.611136   108Ap     1.630367  
     109Ap     1.637472    53App    1.655599   110Ap     1.671937  
      54App    1.675670   111Ap     1.675896    55App    1.692556  
     112Ap     1.703387   113Ap     1.723790    56App    1.742745  
     114Ap     1.743190   115Ap     1.750489   116Ap     1.755772  
      57App    1.760584   117Ap     1.789628    58App    1.801879  
     118Ap     1.824035   119Ap     1.868737   120Ap     1.887278  
     121Ap     1.909789    59App    1.973200   122Ap     1.974734  
     123Ap     1.992253    60App    1.994602    61App    2.008569  
     124Ap     2.021752    62App    2.031112   125Ap     2.056795  
      63App    2.077016   126Ap     2.093268   127Ap     2.115309  
     128Ap     2.118184    64App    2.123451   129Ap     2.164166  
     130Ap     2.181076   131Ap     2.185024    65App    2.197880  
     132Ap     2.204188   133Ap     2.237315   134Ap     2.251738  
     135Ap     2.302092    66App    2.316990   136Ap     2.322915  
     137Ap     2.361224   138Ap     2.366535   139Ap     2.435255  
     140Ap     2.447358   141Ap     2.457527    67App    2.460025  
     142Ap     2.468361   143Ap     2.516066   144Ap     2.543075  
     145Ap     2.610926   146Ap     2.640557   147Ap     2.726576  
     148Ap     2.741531   149Ap     2.844528    68App    2.872694  
     150Ap     2.889160   151Ap     2.911533   152Ap     2.930021  
     153Ap     2.972999   154Ap     3.088298    69App    3.115078  
     155Ap     3.327924   156Ap     3.407520    70App    3.466579  
      71App    3.587940   157Ap     3.592031    72App    3.605920  
     158Ap     3.619309   159Ap     3.638905   160Ap     3.681795  
      73App    3.703198    74App    3.706019    75App    3.731613  
      76App    3.745288    77App    3.770277   161Ap     3.778821  
      78App    3.788878   162Ap     3.800032    79App    3.817466  
     163Ap     3.847423   164Ap     3.855910   165Ap     3.882130  
      80App    3.890989   166Ap     3.914842    81App    3.929763  
     167Ap     3.976728   168Ap     4.027851   169Ap     4.073775  
      82App    4.080099   170Ap     4.161718    83App    4.169770  
     171Ap     4.184236   172Ap     4.203567    84App    4.208717  
      85App    4.227342   173Ap     4.230334   174Ap     4.245562  
     175Ap     4.247691   176Ap     4.269520    86App    4.270043  
     177Ap     4.274117   178Ap     4.310838    87App    4.319542  
      88App    4.358484   179Ap     4.375313    89App    4.381438  
      90App    4.393157    91App    4.402790   180Ap     4.407995  
      92App    4.416223   181Ap     4.427752   182Ap     4.430641  
     183Ap     4.459708    93App    4.464117   184Ap     4.532617  
     185Ap     4.571537   186Ap     4.607022   187Ap     4.659996  
     188Ap     4.686797   189Ap     4.705753   190Ap     4.721280  
     191Ap     4.747016    94App    4.751119   192Ap     4.767012  
      95App    4.770756   193Ap     4.787426   194Ap     4.805693  
      96App    4.807064    97App    4.824854   195Ap     4.834269  
      98App    4.840363    99App    4.859706   196Ap     4.862119  
     100App    4.870734   101App    4.884578   197Ap     4.885430  
     198Ap     4.896266   102App    4.914694   199Ap     4.935370  
     200Ap     4.953197   103App    4.984291   104App    5.003551  
     201Ap     5.004943   202Ap     5.038647   203Ap     5.062506  
     105App    5.067228   204Ap     5.071170   205Ap     5.102718  
     106App    5.108862   206Ap     5.123636   107App    5.133171  
     207Ap     5.173366   108App    5.177814   109App    5.190789  
     208Ap     5.195463   209Ap     5.224014   110App    5.244200  
     111App    5.266259   210Ap     5.271004   211Ap     5.317860  
     212Ap     5.354810   213Ap     5.370470   112App    5.402705  
     214Ap     5.405984   113App    5.429544   114App    5.518260  
     115App    5.545344   116App    5.569499   215Ap     5.588917  
     216Ap     5.645691   217Ap     5.669930   218Ap     5.686409  
     117App    5.809215   118App    5.839990   219Ap     5.843353  
     220Ap     5.920261   119App    5.944786   221Ap     5.956125  
     222Ap     6.014475   120App    6.027045   121App    6.057980  
     122App    6.146598   223Ap     6.180147   224Ap     6.190810  
     225Ap     6.289025   226Ap     6.364604   227Ap     6.378256  
     123App    6.396201   228Ap     6.497856   229Ap     6.513834  
     230Ap     6.565629   231Ap     6.613304   124App    6.745744  
     232Ap     6.776482   233Ap     6.841355   234Ap     6.962762  
     235Ap     7.040061   125App    7.091977   236Ap     7.150284  
     237Ap     7.223658   238Ap     7.259976   239Ap     7.276414  
     240Ap     7.351366   241Ap     7.422110   242Ap     7.614498  
     243Ap     7.688645   244Ap     7.821289   126App    7.824515  
     245Ap     7.846958   246Ap     7.895708   247Ap     7.903661  
     248Ap     8.025331   249Ap     8.104351   250Ap     8.258844  
     251Ap     8.338976   252Ap     8.378654   253Ap     8.596064  
     127App    9.454101   128App    9.873180   254Ap     9.894142  
     255Ap    10.093978   129App   10.138544   256Ap    10.176261  
     257Ap    10.598238   258Ap    10.789606   259Ap    10.965012  
     260Ap    11.059990   261Ap    11.076011   262Ap    11.145321  
     263Ap    11.567115   264Ap    12.135306   265Ap    19.869470  
     130App   35.551668   266Ap    35.698412   267Ap    35.918164  
     268Ap    44.101182   269Ap    66.814032   270Ap    66.900629  
     271Ap    66.937891   272Ap    67.057271   273Ap    67.082912  
     274Ap    67.786323   275Ap   119.042795   276Ap   127.508188  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74359158571673

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6413242198361786
    Two-Electron Energy =                 227.8977326341194498
    Total Energy =                       -296.7435915857167288



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   159.3477      Y:    81.8275      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -165.7206      Y:   -85.0989      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.3730      Y:    -3.2713      Z:     0.0000     Total:     7.1635

  Dipole Moment: [D]
     X:   -16.1984      Y:    -8.3149      Z:     0.0000     Total:    18.2079


*** tstop() called on g5 at Tue Nov 13 10:46:21 2018
Module time:
	user time   =     187.63 seconds =       3.13 minutes
	system time =       1.37 seconds =       0.02 minutes
	total time  =         55 seconds =       0.92 minutes
Total time:
	user time   =     187.63 seconds =       3.13 minutes
	system time =       1.37 seconds =       0.02 minutes
	total time  =         55 seconds =       0.92 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:46:21 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435915857167288 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2139428861001648 [Eh]
	 Opposite-Spin Energy      =      -0.3876330137159198 [Eh]
	 Correlation Energy        =      -0.6015758998160847 [Eh]
	 Total Energy              =    -297.3451674855328406 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0713142953667216 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4651596164591038 [Eh]
	 SCS Correlation Energy    =      -0.5364739118258254 [Eh]
	 SCS Total Energy          =    -297.2800654975425800 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:46:25 2018
Module time:
	user time   =      14.31 seconds =       0.24 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     201.95 seconds =       3.37 minutes
	system time =       1.78 seconds =       0.03 minutes
	total time  =         59 seconds =       0.98 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34516748553284)

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


*** tstart() called on g5
*** at Tue Nov 13 10:46:25 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.372926000000     1.732050807569     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.15314  B =      0.00844  C =      0.00800 [cm^-1]
  Rotational constants: A =   4590.90049  B =    253.14367  C =    239.91470 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.4308465296E-07.
  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:  -311.01848154849711   -3.11018e+02   3.07830e-02 
   @DF-RHF iter   1:  -304.81593972650330    6.20254e+00   4.29894e-03 
   @DF-RHF iter   2:  -304.99802545199645   -1.82086e-01   2.95497e-03 DIIS
   @DF-RHF iter   3:  -305.07996512115807   -8.19397e-02   8.13600e-04 DIIS
   @DF-RHF iter   4:  -305.08890990387999   -8.94478e-03   2.01670e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.08975397207564   -8.44068e-04   1.02483e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.08975399203655   -1.99609e-08   1.01872e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.08975399203649    5.68434e-14   5.84938e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.284330     2Ap   -11.109375     3Ap   -11.080880  
       4Ap   -11.080701     5Ap   -11.054025     6Ap   -11.044165  
       7Ap   -11.043850     8Ap    -1.104589     9Ap    -0.946116  
      10Ap    -0.830353    11Ap    -0.792173    12Ap    -0.642178  
      13Ap    -0.617172    14Ap    -0.508587    15Ap    -0.456338  
      16Ap    -0.448391    17Ap    -0.405197    18Ap    -0.386163  
       1App   -0.343257    19Ap    -0.333104    20Ap    -0.322546  
       2App   -0.264444    21Ap    -0.195842     3App   -0.170525  
       4App   -0.088542  

    Virtual:                                                              

      22Ap     0.124304    23Ap     0.141016     5App    0.149417  
      24Ap     0.183621    25Ap     0.196201    26Ap     0.201030  
      27Ap     0.220276    28Ap     0.236540    29Ap     0.261917  
      30Ap     0.266945     6App    0.277192    31Ap     0.279849  
       7App    0.289078    32Ap     0.303595    33Ap     0.308310  
       8App    0.311490     9App    0.319834    10App    0.325778  
      34Ap     0.325926    35Ap     0.328706    11App    0.337854  
      36Ap     0.343267    12App    0.360779    37Ap     0.364038  
      38Ap     0.380238    39Ap     0.392662    40Ap     0.395098  
      41Ap     0.405385    42Ap     0.416002    13App    0.424978  
      43Ap     0.434685    14App    0.437872    15App    0.441412  
      44Ap     0.445964    45Ap     0.450570    46Ap     0.459958  
      47Ap     0.465946    48Ap     0.479035    16App    0.480023  
      49Ap     0.499589    50Ap     0.504676    51Ap     0.513263  
      52Ap     0.530226    53Ap     0.543664    17App    0.544210  
      54Ap     0.546128    18App    0.549831    19App    0.558997  
      55Ap     0.565263    20App    0.566578    21App    0.580316  
      56Ap     0.581201    57Ap     0.590755    58Ap     0.601759  
      22App    0.613599    59Ap     0.613931    23App    0.625673  
      24App    0.630596    60Ap     0.632359    61Ap     0.633337  
      62Ap     0.644633    25App    0.656767    63Ap     0.663223  
      64Ap     0.673086    65Ap     0.687037    66Ap     0.695728  
      67Ap     0.696462    68Ap     0.701388    26App    0.705776  
      69Ap     0.715306    27App    0.720971    70Ap     0.729518  
      71Ap     0.735985    72Ap     0.747245    28App    0.759311  
      73Ap     0.760022    74Ap     0.763763    29App    0.767362  
      75Ap     0.775618    30App    0.809423    76Ap     0.829190  
      31App    0.831047    77Ap     0.834828    32App    0.843010  
      33App    0.848214    78Ap     0.860791    79Ap     0.880778  
      80Ap     0.897904    34App    0.898736    81Ap     0.916177  
      82Ap     0.927082    83Ap     0.932293    35App    0.937751  
      84Ap     0.943947    85Ap     0.960661    36App    0.963365  
      86Ap     0.972426    87Ap     0.977069    88Ap     0.981408  
      37App    0.992245    89Ap     0.997238    38App    1.008707  
      90Ap     1.010634    91Ap     1.019754    92Ap     1.035562  
      93Ap     1.037038    39App    1.047269    94Ap     1.049898  
      95Ap     1.053244    96Ap     1.069165    97Ap     1.076938  
      98Ap     1.089891    40App    1.092999    41App    1.114891  
      99Ap     1.119287   100Ap     1.132123   101Ap     1.137155  
     102Ap     1.155505   103Ap     1.174142    42App    1.182657  
     104Ap     1.209326   105Ap     1.217004    43App    1.236273  
     106Ap     1.238496    44App    1.245736   107Ap     1.264517  
      45App    1.274545   108Ap     1.283694   109Ap     1.300737  
     110Ap     1.309333    46App    1.314517   111Ap     1.347439  
      47App    1.363312    48App    1.408346   112Ap     1.413671  
      49App    1.427043    50App    1.447008   113Ap     1.473224  
     114Ap     1.489731   115Ap     1.528601    51App    1.529080  
      52App    1.549378   116Ap     1.570871   117Ap     1.581572  
     118Ap     1.591800   119Ap     1.629230    53App    1.652033  
     120Ap     1.658819   121Ap     1.703608   122Ap     1.729485  
      54App    1.729943   123Ap     1.761017    55App    1.785845  
     124Ap     1.789508   125Ap     1.803786   126Ap     1.815228  
      56App    1.832164   127Ap     1.842357   128Ap     1.856083  
     129Ap     1.866677   130Ap     1.888797   131Ap     1.925880  
     132Ap     1.986127    57App    1.988275    58App    2.001663  
     133Ap     2.002180    59App    2.022846   134Ap     2.078823  
     135Ap     2.106000   136Ap     2.133452    60App    2.170636  
     137Ap     2.172865    61App    2.176666   138Ap     2.201979  
      62App    2.204026   139Ap     2.216697   140Ap     2.220697  
      63App    2.240056   141Ap     2.241214   142Ap     2.246031  
     143Ap     2.270498    64App    2.276915   144Ap     2.297965  
      65App    2.304615   145Ap     2.320860    66App    2.339272  
     146Ap     2.345362   147Ap     2.380231    67App    2.394037  
     148Ap     2.417895   149Ap     2.486041   150Ap     2.513092  
      68App    2.522818   151Ap     2.527417   152Ap     2.552187  
     153Ap     2.569399    69App    2.582620   154Ap     2.592894  
      70App    2.594515   155Ap     2.600549   156Ap     2.637795  
      71App    2.654731   157Ap     2.679610   158Ap     2.712213  
      72App    2.722591   159Ap     2.733440   160Ap     2.764183  
     161Ap     2.795620   162Ap     2.831251   163Ap     2.857962  
      73App    2.896675   164Ap     2.902263   165Ap     2.924014  
     166Ap     2.931953   167Ap     2.988897    74App    3.050640  
     168Ap     3.084154   169Ap     3.122514    75App    3.184373  
      76App    3.192951   170Ap     3.202685    77App    3.212003  
      78App    3.237167    79App    3.277534    80App    3.324114  
     171Ap     3.347961   172Ap     3.354320   173Ap     3.369432  
      81App    3.402138   174Ap     3.432410   175Ap     3.437350  
     176Ap     3.439052    82App    3.532934    83App    3.555700  
      84App    3.558573   177Ap     3.571362   178Ap     3.590380  
     179Ap     3.597561   180Ap     3.619693    85App    3.624512  
     181Ap     3.625760    86App    3.628975   182Ap     3.646875  
     183Ap     3.695333    87App    3.699953    88App    3.712277  
      89App    3.724444   184Ap     3.750911   185Ap     3.775380  
      90App    3.804424   186Ap     3.839707    91App    3.848290  
     187Ap     3.848918    92App    3.860704   188Ap     3.883262  
      93App    3.908224   189Ap     3.918945   190Ap     3.924450  
      94App    3.932600   191Ap     3.947818   192Ap     3.977237  
      95App    3.991648    96App    3.997157   193Ap     3.998408  
     194Ap     4.008455   195Ap     4.023975   196Ap     4.107001  
     197Ap     4.123457   198Ap     4.141036    97App    4.168214  
     199Ap     4.184707   200Ap     4.201883    98App    4.212386  
      99App    4.216598   100App    4.220109   201Ap     4.238957  
     202Ap     4.273151   101App    4.305018   203Ap     4.345757  
     204Ap     4.360255   205Ap     4.369134   102App    4.374688  
     206Ap     4.426656   103App    4.431814   207Ap     4.446051  
     208Ap     4.493699   104App    4.510044   209Ap     4.531632  
     105App    4.571829   106App    4.578189   210Ap     4.627020  
     211Ap     4.639276   107App    4.675894   108App    4.686252  
     212Ap     4.697910   109App    4.700811   213Ap     4.722696  
     214Ap     4.761441   215Ap     4.779341   110App    4.783245  
     111App    4.800037   216Ap     4.817383   217Ap     4.827273  
     218Ap     4.858109   219Ap     4.889330   220Ap     4.937321  
     221Ap     4.985399   222Ap     5.010735   112App    5.058717  
     223Ap     5.096320   113App    5.134378   114App    5.187712  
     224Ap     5.190024   225Ap     5.242614   115App    5.253805  
     226Ap     5.303616   227Ap     5.323909   116App    5.341624  
     228Ap     5.344822   229Ap     5.389297   117App    5.490559  
     230Ap     5.492480   231Ap     5.521464   232Ap     5.576047  
     233Ap     5.595436   234Ap     5.724535   235Ap     5.755608  
     118App    5.777651   236Ap     5.849589   237Ap     5.852661  
     238Ap     5.897605   239Ap     5.909162   119App    5.972133  
     240Ap     5.974132   241Ap     6.008872   242Ap     6.157284  
     243Ap     6.215791   244Ap     6.242087   120App    6.254184  
     245Ap     6.279809   246Ap     6.378668   247Ap     6.469227  
     248Ap     6.537253   249Ap     6.739848   121App    6.774720  
     250Ap     6.952855   251Ap     7.203214   122App    7.339110  
     252Ap     7.535708   253Ap     7.630106   123App    7.637185  
     254Ap     8.039363   255Ap     8.076132   124App   10.386613  
     125App   10.406964   256Ap    10.420694   126App   10.429883  
     257Ap    10.462653   258Ap    10.517479   127App   10.521595  
     259Ap    10.595290   260Ap    10.673746   261Ap    10.971675  
     128App   12.903572   262Ap    12.954088   129App   12.956411  
     263Ap    13.055469   264Ap    13.301073   265Ap    17.584146  
     266Ap    24.332155   267Ap    24.411861   268Ap    24.453889  
     269Ap    24.506895   270Ap    24.568742   271Ap    25.232363  
     272Ap    46.262207   130App   84.393345   273Ap    84.565427  
     274Ap    84.823132   275Ap    88.838399   276Ap   289.522709  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.08975399203649

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1963808698048979
    Two-Electron Energy =                 371.0453461290315431
    Total Energy =                       -305.0897539920364920



Properties 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:    -2.0130      Y:     0.0252      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0130      Y:     0.0252      Z:     0.0000     Total:     2.0132

  Dipole Moment: [D]
     X:    -5.1166      Y:     0.0641      Z:     0.0000     Total:     5.1170


*** tstop() called on g5 at Tue Nov 13 10:47:16 2018
Module time:
	user time   =     184.57 seconds =       3.08 minutes
	system time =       1.72 seconds =       0.03 minutes
	total time  =         51 seconds =       0.85 minutes
Total time:
	user time   =     386.54 seconds =       6.44 minutes
	system time =       3.50 seconds =       0.06 minutes
	total time  =        110 seconds =       1.83 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:47:16 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0897539920364920 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264606259974880 [Eh]
	 Opposite-Spin Energy      =      -1.0118756926502082 [Eh]
	 Correlation Energy        =      -1.3383363186476962 [Eh]
	 Total Energy              =    -306.4280903106841834 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088202086658293 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2142508311802498 [Eh]
	 SCS Correlation Energy    =      -1.3230710398460792 [Eh]
	 SCS Total Energy          =    -306.4128250318825621 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:47:21 2018
Module time:
	user time   =      16.75 seconds =       0.28 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     403.29 seconds =       6.72 minutes
	system time =       4.04 seconds =       0.07 minutes
	total time  =        115 seconds =       1.92 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.42809031068418)

   ==> 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 Nov 13 10:47:21 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.372926000000     1.732050807569     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.15314  B =      0.00844  C =      0.00800 [cm^-1]
  Rotational constants: A =   4590.90049  B =    253.14367  C =    239.91470 [MHz]
  Nuclear repulsion =  443.191472715633211

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.4308465296E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    30.59899061636015    3.05990e+01   1.86016e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -380.62921188293058   -4.11228e+02   7.83625e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   2:  -111.45388624545382    2.69175e+02   1.13215e-01 DIIS
   @DF-RHF iter   3:  -581.97818171442532   -4.70524e+02   4.54068e-02 DIIS
   @DF-RHF iter   4:  -568.30651744502757    1.36717e+01   4.21136e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   5:  -591.16485705017283   -2.28583e+01   2.88105e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   6:  -593.92558699740118   -2.76073e+00   1.57883e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   7:  -586.65763373787377    7.26795e+00   1.91916e-02 DIIS
   @DF-RHF iter   8:  -601.07542777225285   -1.44178e+01   5.49269e-03 DIIS
   @DF-RHF iter   9:  -601.48320532071841   -4.07778e-01   2.22749e-03 SOSCF, nmicro = 15
   @DF-RHF iter  10:  -601.54779850669854   -6.45932e-02   2.20404e-04 SOSCF, nmicro = 15
   @DF-RHF iter  11:  -601.54981954259563   -2.02104e-03   7.98527e-06 SOSCF, nmicro = 15
   @DF-RHF iter  12:  -601.54982110210972   -1.55951e-06   8.44642e-09 SOSCF, nmicro = 15
   @DF-RHF iter  13:  -601.54982110211290   -3.18323e-12   5.40686e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.290252     2Ap   -11.078146     3Ap   -11.036705  
       4Ap   -11.031305     5Ap   -11.016842     6Ap   -11.009467  
       7Ap   -10.997088     8Ap    -7.438755     9Ap    -5.295239  
       1App   -5.282365    10Ap    -5.282325    11Ap    -1.992758  
       2App   -1.985692    12Ap    -1.985595    13Ap    -1.971843  
       3App   -1.971786    14Ap    -1.132776    15Ap    -0.906395  
      16Ap    -0.786481    17Ap    -0.760937    18Ap    -0.627455  
      19Ap    -0.595394    20Ap    -0.556367    21Ap    -0.471322  
      22Ap    -0.420451    23Ap    -0.409047    24Ap    -0.376933  
      25Ap    -0.359444     4App   -0.336135    26Ap    -0.301879  
      27Ap    -0.292075     5App   -0.250498    28Ap    -0.214630  
       6App   -0.122959     7App   -0.083341    29Ap    -0.070118  
       8App   -0.049598    30Ap     0.127560  

    Virtual:                                                              

      31Ap     0.230310    32Ap     0.240202    33Ap     0.250124  
       9App    0.257278    34Ap     0.265158    35Ap     0.272404  
      36Ap     0.288772    37Ap     0.305974    10App    0.325764  
      38Ap     0.328710    11App    0.345423    39Ap     0.353023  
      12App    0.358462    40Ap     0.370983    41Ap     0.379752  
      13App    0.380041    42Ap     0.394162    14App    0.408859  
      43Ap     0.415152    15App    0.437326    44Ap     0.438375  
      45Ap     0.452972    46Ap     0.457351    47Ap     0.464850  
      48Ap     0.476205    16App    0.479158    49Ap     0.479665  
      50Ap     0.485270    17App    0.487392    51Ap     0.494379  
      18App    0.501130    52Ap     0.505693    53Ap     0.513288  
      54Ap     0.524947    55Ap     0.536731    19App    0.541436  
      56Ap     0.544381    57Ap     0.554694    58Ap     0.564198  
      59Ap     0.588951    20App    0.590680    21App    0.594810  
      60Ap     0.597097    22App    0.602412    61Ap     0.604590  
      23App    0.616970    62Ap     0.619158    24App    0.619365  
      63Ap     0.634551    64Ap     0.638556    25App    0.646866  
      65Ap     0.649564    66Ap     0.666832    26App    0.670384  
      67Ap     0.680454    27App    0.682450    28App    0.692054  
      68Ap     0.695941    69Ap     0.702678    29App    0.709391  
      70Ap     0.709511    71Ap     0.721835    72Ap     0.725818  
      73Ap     0.733982    74Ap     0.736605    75Ap     0.742434  
      30App    0.746327    76Ap     0.751647    31App    0.761901  
      77Ap     0.769561    78Ap     0.772456    79Ap     0.783754  
      80Ap     0.794980    32App    0.802706    33App    0.810226  
      81Ap     0.814049    82Ap     0.822472    34App    0.833997  
      83Ap     0.840914    35App    0.857286    84Ap     0.861192  
      36App    0.870700    85Ap     0.886470    37App    0.903300  
      86Ap     0.904377    87Ap     0.922654    38App    0.939809  
      88Ap     0.943819    89Ap     0.956435    90Ap     0.971656  
      39App    0.977332    91Ap     0.981206    92Ap     0.989952  
      93Ap     0.998399    94Ap     1.019734    95Ap     1.026082  
      40App    1.038813    41App    1.040892    96Ap     1.049551  
      97Ap     1.057321    98Ap     1.060331    99Ap     1.074059  
      42App    1.078862   100Ap     1.082651   101Ap     1.088362  
     102Ap     1.098988   103Ap     1.102750    43App    1.105243  
     104Ap     1.126320   105Ap     1.128454    44App    1.139823  
     106Ap     1.140267   107Ap     1.170540   108Ap     1.178388  
     109Ap     1.197152   110Ap     1.205468    45App    1.222362  
     111Ap     1.241505   112Ap     1.250144    46App    1.281812  
      47App    1.287783   113Ap     1.293175    48App    1.322651  
     114Ap     1.324827   115Ap     1.327461    49App    1.341257  
     116Ap     1.343627    50App    1.352321   117Ap     1.355084  
     118Ap     1.372490   119Ap     1.443780    51App    1.445704  
     120Ap     1.455487    52App    1.463840    53App    1.479071  
      54App    1.481629   121Ap     1.509999    55App    1.512433  
     122Ap     1.520179   123Ap     1.541634    56App    1.554924  
     124Ap     1.570464    57App    1.598096    58App    1.606946  
     125Ap     1.614935   126Ap     1.625667   127Ap     1.630806  
     128Ap     1.648613   129Ap     1.665721    59App    1.695302  
     130Ap     1.697422   131Ap     1.722120   132Ap     1.754140  
      60App    1.769934   133Ap     1.784311    61App    1.828117  
     134Ap     1.829109   135Ap     1.849954    62App    1.853349  
     136Ap     1.872587   137Ap     1.881963    63App    1.889299  
     138Ap     1.899249   139Ap     1.909916   140Ap     1.932624  
     141Ap     1.960412   142Ap     2.012915    64App    2.026331  
     143Ap     2.049675    65App    2.054623    66App    2.065284  
     144Ap     2.078084   145Ap     2.100534   146Ap     2.117421  
      67App    2.117735    68App    2.157584   147Ap     2.164604  
     148Ap     2.185069   149Ap     2.209658   150Ap     2.221313  
     151Ap     2.233580    69App    2.245965   152Ap     2.259468  
      70App    2.281397   153Ap     2.285054   154Ap     2.308409  
     155Ap     2.338870   156Ap     2.367589    71App    2.377468  
      72App    2.412937   157Ap     2.419405   158Ap     2.448424  
     159Ap     2.464395    73App    2.517022   160Ap     2.547794  
     161Ap     2.570038    74App    2.602566   162Ap     2.610817  
     163Ap     2.640477   164Ap     2.676429   165Ap     2.696618  
      75App    2.738689   166Ap     2.739752   167Ap     2.783074  
     168Ap     2.840289   169Ap     2.849406   170Ap     2.893509  
      76App    2.928889   171Ap     2.934088   172Ap     2.957152  
     173Ap     3.010153   174Ap     3.016653    77App    3.089502  
     175Ap     3.141098   176Ap     3.173442    78App    3.223999  
      79App    3.233700    80App    3.252896    81App    3.279572  
     177Ap     3.285726    82App    3.316827    83App    3.357281  
     178Ap     3.395829   179Ap     3.400648    84App    3.427514  
     180Ap     3.436957   181Ap     3.471850   182Ap     3.484075  
      85App    3.572444   183Ap     3.596475    86App    3.597087  
      87App    3.600239   184Ap     3.609772   185Ap     3.632786  
      88App    3.643383   186Ap     3.643925   187Ap     3.665489  
     188Ap     3.670925    89App    3.672454   189Ap     3.702494  
      90App    3.738768    91App    3.749150    92App    3.761154  
     190Ap     3.769622   191Ap     3.803516    93App    3.808398  
     192Ap     3.823860    94App    3.828704   193Ap     3.839802  
      95App    3.853187   194Ap     3.871723    96App    3.882898  
      97App    3.890616   195Ap     3.892913    98App    3.909932  
     196Ap     3.918529   197Ap     3.942389    99App    3.953921  
     198Ap     3.968729   199Ap     3.973935   100App    3.986488  
     200Ap     3.991336   201Ap     4.014831   101App    4.020237  
     102App    4.040749   202Ap     4.040917   203Ap     4.049912  
     204Ap     4.067472   205Ap     4.095724   206Ap     4.157188  
     207Ap     4.167485   208Ap     4.183654   103App    4.215005  
     209Ap     4.235556   104App    4.252738   105App    4.255932  
     106App    4.260740   210Ap     4.263147   211Ap     4.302457  
     212Ap     4.319488   107App    4.348129   213Ap     4.387186  
     214Ap     4.406011   108App    4.420492   215Ap     4.421531  
     216Ap     4.472341   109App    4.473782   217Ap     4.484173  
     218Ap     4.543122   110App    4.559982   219Ap     4.574671  
     111App    4.611103   112App    4.627983   220Ap     4.665902  
     221Ap     4.675856   113App    4.717589   114App    4.732808  
     115App    4.741006   222Ap     4.765183   223Ap     4.795258  
     224Ap     4.807268   116App    4.826982   117App    4.843788  
     225Ap     4.855821   226Ap     4.865648   227Ap     4.892259  
     228Ap     4.932586   229Ap     4.977132   230Ap     5.028349  
     231Ap     5.055271   118App    5.099825   232Ap     5.134198  
     119App    5.179338   120App    5.229031   233Ap     5.230349  
     234Ap     5.284326   121App    5.299390   235Ap     5.346126  
     236Ap     5.350852   122App    5.385814   237Ap     5.387395  
     238Ap     5.401555   239Ap     5.437008   240Ap     5.534391  
     123App    5.538926   241Ap     5.548547   242Ap     5.613128  
     243Ap     5.638528   244Ap     5.771821   245Ap     5.798325  
     124App    5.816355   246Ap     5.888169   247Ap     5.891620  
     248Ap     5.940148   249Ap     5.945814   125App    5.946653  
     250Ap     5.975626   251Ap     6.046281   252Ap     6.194501  
     126App    6.227844   253Ap     6.254831   254Ap     6.283532  
     255Ap     6.319622   256Ap     6.417741   257Ap     6.498008  
     258Ap     6.560790   127App    6.767238   259Ap     6.773200  
     260Ap     6.976738   261Ap     7.202034   128App    7.316723  
     262Ap     7.540357   129App    7.620450   263Ap     7.631569  
     264Ap     8.016169   265Ap     8.065466   266Ap    24.375202  
     267Ap    24.456227   268Ap    24.492461   269Ap    24.539540  
     270Ap    24.612180   271Ap    25.271994   130App   35.581828  
     272Ap    35.728439   273Ap    35.940901   274Ap    44.127381  
     275Ap    46.255617   276Ap   119.070823  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.54982110211290

   => Energetics <=

    Nuclear Repulsion Energy =            443.1914727156332106
    One-Electron Energy =               -1832.1569068668272848
    Two-Electron Energy =                 787.4156130490812302
    Total Energy =                       -601.5498211021129009



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   159.3476      Y:    81.8275      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -171.7474      Y:   -89.8426      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -12.3997      Y:    -8.0151      Z:     0.0000     Total:    14.7646

  Dipole Moment: [D]
     X:   -31.5169      Y:   -20.3723      Z:     0.0000     Total:    37.5280


*** tstop() called on g5 at Tue Nov 13 10:48:47 2018
Module time:
	user time   =     327.36 seconds =       5.46 minutes
	system time =       3.91 seconds =       0.07 minutes
	total time  =         86 seconds =       1.43 minutes
Total time:
	user time   =     730.68 seconds =      12.18 minutes
	system time =       7.96 seconds =       0.13 minutes
	total time  =        201 seconds =       3.35 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:48:47 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.5498211021129009 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5564615781120912 [Eh]
	 Opposite-Spin Energy      =      -1.4186273027018721 [Eh]
	 Correlation Energy        =      -1.9750888808139633 [Eh]
	 Total Energy              =    -603.5249099829268289 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1854871927040304 [Eh]
	 SCS Opposite-Spin Energy  =      -1.7023527632422464 [Eh]
	 SCS Correlation Energy    =      -1.8878399559462768 [Eh]
	 SCS Total Energy          =    -603.4376610580592342 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:48:53 2018
Module time:
	user time   =      21.36 seconds =       0.36 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =     752.05 seconds =      12.53 minutes
	system time =       8.70 seconds =       0.15 minutes
	total time  =        207 seconds =       3.45 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.52490998292683)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.773257796217        0.000000000000        0.000000000000
        2     -603.524909982927      155.840612143788      155.840612143788

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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   155.840612
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 Nov 13 10:48:54 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.422926000000     1.818653347947     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.15151  B =      0.00811  C =      0.00770 [cm^-1]
  Rotational constants: A =   4542.03102  B =    243.27809  C =    230.91019 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.5109828482E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.84451508162869    3.52845e+02   1.85042e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -33.77860365266189   -3.86623e+02   4.69299e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.55427974493139   -2.18776e+02   5.82562e-02 DIIS
   @DF-RHF iter   3:  -267.26469215766616   -1.47104e+01   5.17026e-02 DIIS
   @DF-RHF iter   4:  -269.93133709341498   -2.66664e+00   5.02930e-02 DIIS
   @DF-RHF iter   5:  -274.20281391029647   -4.27148e+00   5.02136e-02 DIIS
   @DF-RHF iter   6:  -277.89925738558327   -3.69644e+00   4.80938e-02 DIIS
   @DF-RHF iter   7:  -289.92173296230703   -1.20225e+01   3.00018e-02 DIIS
   @DF-RHF iter   8:  -293.07520165530286   -3.15347e+00   2.10466e-02 DIIS
   @DF-RHF iter   9:  -295.99003584944342   -2.91483e+00   8.97378e-03 DIIS
   @DF-RHF iter  10:  -296.72524698627359   -7.35211e-01   1.34766e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74327152525484   -1.80245e-02   7.47412e-05 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74358925846167   -3.17733e-04   1.76141e-06 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358947155440   -2.13093e-07   1.36287e-09 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358947155434    5.68434e-14   1.42636e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464671     2Ap    -5.312855     3Ap    -5.312853  
       1App   -5.312850     4Ap    -2.006752     5Ap    -2.006752  
       2App   -2.006747     3App   -2.006742     6Ap    -2.006741  
       7Ap    -0.607697     4App   -0.126088     8Ap    -0.126062  
       9Ap    -0.126048  

    Virtual:                                                              

      10Ap     0.124806    11Ap     0.150078    12Ap     0.162998  
      13Ap     0.167860    14Ap     0.174358     5App    0.178714  
      15Ap     0.203226    16Ap     0.218631    17Ap     0.230779  
       6App    0.239697    18Ap     0.263542    19Ap     0.265535  
       7App    0.269799    20Ap     0.288947     8App    0.294839  
      21Ap     0.298191    22Ap     0.302018    23Ap     0.310010  
      24Ap     0.327062    25Ap     0.330963     9App    0.334017  
      26Ap     0.355562    27Ap     0.358312    10App    0.365696  
      28Ap     0.374398    11App    0.380716    29Ap     0.381970  
      30Ap     0.391342    12App    0.396754    31Ap     0.397685  
      32Ap     0.399626    33Ap     0.404649    13App    0.414481  
      34Ap     0.415438    35Ap     0.426629    36Ap     0.456685  
      14App    0.457807    37Ap     0.465866    15App    0.474076  
      38Ap     0.483648    16App    0.486550    39Ap     0.498985  
      17App    0.500878    40Ap     0.523151    41Ap     0.529290  
      18App    0.544278    42Ap     0.544563    43Ap     0.548814  
      19App    0.552333    20App    0.564503    44Ap     0.569562  
      45Ap     0.573285    46Ap     0.582669    47Ap     0.594609  
      48Ap     0.607305    49Ap     0.612747    21App    0.614776  
      50Ap     0.627515    22App    0.633852    51Ap     0.636262  
      23App    0.638431    52Ap     0.639763    53Ap     0.646802  
      24App    0.647943    54Ap     0.654577    55Ap     0.659602  
      56Ap     0.667566    25App    0.678494    57Ap     0.680458  
      58Ap     0.692411    59Ap     0.710929    26App    0.712188  
      60Ap     0.712770    27App    0.720640    61Ap     0.732669  
      62Ap     0.739766    28App    0.744932    29App    0.762570  
      63Ap     0.762620    64Ap     0.770694    65Ap     0.782128  
      66Ap     0.788523    30App    0.803651    67Ap     0.813533  
      31App    0.825017    32App    0.831196    33App    0.853547  
      68Ap     0.859270    69Ap     0.869914    70Ap     0.876415  
      34App    0.880137    71Ap     0.889526    72Ap     0.897358  
      35App    0.908847    73Ap     0.923657    74Ap     0.929867  
      75Ap     0.946726    76Ap     0.965858    77Ap     0.985389  
      78Ap     0.991045    36App    0.996166    37App    1.014608  
      79Ap     1.022305    80Ap     1.042890    81Ap     1.047363  
      82Ap     1.065741    38App    1.070658    83Ap     1.086315  
      84Ap     1.107619    85Ap     1.114701    86Ap     1.130650  
      87Ap     1.170973    88Ap     1.194459    89Ap     1.205327  
      39App    1.216385    40App    1.218656    90Ap     1.228358  
      91Ap     1.254215    92Ap     1.287199    41App    1.288436  
      93Ap     1.304797    94Ap     1.315198    95Ap     1.329815  
      42App    1.340869    96Ap     1.354751    43App    1.368214  
      97Ap     1.378660    44App    1.410337    98Ap     1.411454  
      45App    1.440041    99Ap     1.443762    46App    1.457475  
     100Ap     1.459970   101Ap     1.466668    47App    1.472263  
      48App    1.480974    49App    1.496971   102Ap     1.506446  
      50App    1.515183   103Ap     1.517269   104Ap     1.531176  
      51App    1.543898    52App    1.548740   105Ap     1.576733  
     106Ap     1.580363   107Ap     1.607246   108Ap     1.624362  
     109Ap     1.637064    53App    1.653113   110Ap     1.666066  
      54App    1.672978   111Ap     1.673859    55App    1.690881  
     112Ap     1.701271   113Ap     1.719472    56App    1.739870  
     114Ap     1.740198   115Ap     1.745736   116Ap     1.753230  
      57App    1.756642   117Ap     1.788005    58App    1.788521  
     118Ap     1.821388   119Ap     1.861548   120Ap     1.884499  
     121Ap     1.912195    59App    1.966831   122Ap     1.971680  
     123Ap     1.980638    60App    1.991871    61App    2.008593  
     124Ap     2.016141    62App    2.028878   125Ap     2.048643  
      63App    2.073825   126Ap     2.087786   127Ap     2.112207  
     128Ap     2.116303    64App    2.122718   129Ap     2.162506  
     130Ap     2.171785   131Ap     2.177773    65App    2.194421  
     132Ap     2.209248   133Ap     2.237460   134Ap     2.263199  
     135Ap     2.289425    66App    2.318473   136Ap     2.319735  
     137Ap     2.358433   138Ap     2.360209   139Ap     2.426576  
     140Ap     2.439229   141Ap     2.454518    67App    2.458409  
     142Ap     2.467481   143Ap     2.504015   144Ap     2.536020  
     145Ap     2.593500   146Ap     2.637704   147Ap     2.720119  
     148Ap     2.740432   149Ap     2.825549    68App    2.858573  
     150Ap     2.881531   151Ap     2.906011   152Ap     2.915835  
     153Ap     2.966334   154Ap     3.078579    69App    3.113741  
     155Ap     3.321455   156Ap     3.362192    70App    3.463741  
      71App    3.585976   157Ap     3.588492    72App    3.603845  
     158Ap     3.615188   159Ap     3.638009   160Ap     3.661029  
      73App    3.700860    74App    3.704659    75App    3.729466  
      76App    3.743311    77App    3.766924   161Ap     3.775757  
      78App    3.786072   162Ap     3.795107    79App    3.808390  
     163Ap     3.840101   164Ap     3.853459   165Ap     3.877940  
      80App    3.887723    81App    3.906434   166Ap     3.910432  
     167Ap     3.952527   168Ap     4.023925   169Ap     4.069339  
      82App    4.078058   170Ap     4.154597    83App    4.166768  
     171Ap     4.179852   172Ap     4.182589    84App    4.206354  
      85App    4.225555   173Ap     4.228953   174Ap     4.243339  
     175Ap     4.245824   176Ap     4.266850    86App    4.267615  
     177Ap     4.271021   178Ap     4.303444    87App    4.317486  
      88App    4.355985   179Ap     4.373258    89App    4.379600  
      90App    4.391287    91App    4.400664   180Ap     4.405149  
      92App    4.413431   181Ap     4.420296   182Ap     4.425876  
     183Ap     4.456905    93App    4.461306   184Ap     4.524795  
     185Ap     4.568185   186Ap     4.603167   187Ap     4.657527  
     188Ap     4.684035   189Ap     4.702339   190Ap     4.718695  
     191Ap     4.742073    94App    4.748328   192Ap     4.761948  
      95App    4.769197   193Ap     4.786048   194Ap     4.803213  
      96App    4.805710    97App    4.822939   195Ap     4.829959  
      98App    4.837771    99App    4.857227   196Ap     4.859702  
     100App    4.868408   101App    4.881213   197Ap     4.882661  
     198Ap     4.893163   102App    4.909670   199Ap     4.933431  
     200Ap     4.949706   103App    4.982231   104App    4.999949  
     201Ap     5.000547   202Ap     5.037161   203Ap     5.058235  
     105App    5.064036   204Ap     5.068456   205Ap     5.100056  
     106App    5.105548   206Ap     5.120864   107App    5.131231  
     207Ap     5.171082   108App    5.175367   109App    5.188576  
     208Ap     5.193688   209Ap     5.219527   110App    5.241442  
     210Ap     5.253949   111App    5.262299   211Ap     5.314208  
     212Ap     5.348655   213Ap     5.357542   214Ap     5.392980  
     112App    5.399657   113App    5.427353   114App    5.516325  
     115App    5.542290   116App    5.566753   215Ap     5.584109  
     216Ap     5.642073   217Ap     5.661364   218Ap     5.683852  
     117App    5.807416   118App    5.836522   219Ap     5.840036  
     220Ap     5.917060   119App    5.941961   221Ap     5.951032  
     222Ap     6.012528   120App    6.025140   121App    6.055986  
     122App    6.144436   223Ap     6.177740   224Ap     6.184359  
     225Ap     6.281215   226Ap     6.361425   227Ap     6.375467  
     123App    6.394534   228Ap     6.493584   229Ap     6.510194  
     230Ap     6.563073   231Ap     6.608560   124App    6.727113  
     232Ap     6.759528   233Ap     6.837331   234Ap     6.942041  
     235Ap     7.033024   125App    7.085118   236Ap     7.147908  
     237Ap     7.219364   238Ap     7.250059   239Ap     7.273817  
     240Ap     7.348455   241Ap     7.418998   242Ap     7.611044  
     243Ap     7.684639   244Ap     7.818488   126App    7.823745  
     245Ap     7.844320   246Ap     7.893597   247Ap     7.899956  
     248Ap     8.023168   249Ap     8.102301   250Ap     8.254331  
     251Ap     8.334037   252Ap     8.377441   253Ap     8.587990  
     127App    9.451766   128App    9.861785   254Ap     9.869941  
     255Ap    10.072926   256Ap    10.121414   129App   10.134853  
     257Ap    10.583489   258Ap    10.784754   259Ap    10.962139  
     260Ap    11.057539   261Ap    11.074297   262Ap    11.141658  
     263Ap    11.564665   264Ap    12.127510   265Ap    19.862860  
     130App   35.543349   266Ap    35.682491   267Ap    35.891008  
     268Ap    44.070900   269Ap    66.811657   270Ap    66.897834  
     271Ap    66.935110   272Ap    67.051542   273Ap    67.079159  
     274Ap    67.781961   275Ap   119.035230   276Ap   127.496818  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358947155434

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6414629148708855
    Two-Electron Energy =                 227.8978734433165414
    Total Energy =                       -296.7435894715543441



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   161.7098      Y:    85.9189      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -168.1774      Y:   -89.3540      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.4675      Y:    -3.4351      Z:     0.0000     Total:     7.3232

  Dipole Moment: [D]
     X:   -16.4389      Y:    -8.7312      Z:     0.0000     Total:    18.6137


*** tstop() called on g5 at Tue Nov 13 10:49:43 2018
Module time:
	user time   =     185.54 seconds =       3.09 minutes
	system time =       1.32 seconds =       0.02 minutes
	total time  =         49 seconds =       0.82 minutes
Total time:
	user time   =     938.33 seconds =      15.64 minutes
	system time =      10.03 seconds =       0.17 minutes
	total time  =        257 seconds =       4.28 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:49:43 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435894715543441 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2137020294202716 [Eh]
	 Opposite-Spin Energy      =      -0.3867726776373760 [Eh]
	 Correlation Energy        =      -0.6004747070576475 [Eh]
	 Total Energy              =    -297.3440641786119727 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0712340098067572 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4641272131648512 [Eh]
	 SCS Correlation Energy    =      -0.5353612229716084 [Eh]
	 SCS Total Energy          =    -297.2789506945259745 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:49:47 2018
Module time:
	user time   =      14.33 seconds =       0.24 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     952.67 seconds =      15.88 minutes
	system time =      10.50 seconds =       0.17 minutes
	total time  =        261 seconds =       4.35 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34406417861197)

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


*** tstart() called on g5
*** at Tue Nov 13 10:49:47 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.422926000000     1.818653347947     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.15151  B =      0.00811  C =      0.00770 [cm^-1]
  Rotational constants: A =   4542.03102  B =    243.27809  C =    230.91019 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.5109828482E-07.
  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:  -311.02174489628987   -3.11022e+02   3.05813e-02 
   @DF-RHF iter   1:  -304.81705038698584    6.20469e+00   4.29650e-03 
   @DF-RHF iter   2:  -304.99925373020221   -1.82203e-01   2.94969e-03 DIIS
   @DF-RHF iter   3:  -305.08092162820208   -8.16679e-02   8.14174e-04 DIIS
   @DF-RHF iter   4:  -305.08986294210882   -8.94131e-03   2.02035e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09070882310630   -8.45881e-04   1.02824e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09070884319436   -2.00881e-08   1.01718e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09070884319476   -3.97904e-13   4.83540e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.285094     2Ap   -11.109598     3Ap   -11.080969  
       4Ap   -11.080831     5Ap   -11.054168     6Ap   -11.044286  
       7Ap   -11.044029     8Ap    -1.104935     9Ap    -0.946251  
      10Ap    -0.830473    11Ap    -0.792321    12Ap    -0.642303  
      13Ap    -0.617310    14Ap    -0.508709    15Ap    -0.456482  
      16Ap    -0.448535    17Ap    -0.405308    18Ap    -0.386383  
       1App   -0.343467    19Ap    -0.333312    20Ap    -0.322670  
       2App   -0.264709    21Ap    -0.196185     3App   -0.170631  
       4App   -0.088765  

    Virtual:                                                              

      22Ap     0.123501    23Ap     0.140869     5App    0.149116  
      24Ap     0.183795    25Ap     0.195881    26Ap     0.200904  
      27Ap     0.220065    28Ap     0.235899    29Ap     0.261300  
      30Ap     0.267270     6App    0.277022    31Ap     0.278929  
       7App    0.288104    32Ap     0.303349    33Ap     0.306929  
       8App    0.311278     9App    0.319260    10App    0.325394  
      34Ap     0.325829    35Ap     0.326551    11App    0.337189  
      36Ap     0.342099    12App    0.359773    37Ap     0.363600  
      38Ap     0.380009    39Ap     0.391671    40Ap     0.394659  
      41Ap     0.405136    42Ap     0.415939    13App    0.422114  
      43Ap     0.434669    14App    0.437767    15App    0.438877  
      44Ap     0.443422    45Ap     0.449740    46Ap     0.458837  
      47Ap     0.465867    48Ap     0.478441    16App    0.479671  
      49Ap     0.499264    50Ap     0.504587    51Ap     0.513000  
      52Ap     0.529842    53Ap     0.542974    17App    0.543977  
      54Ap     0.544643    18App    0.549622    19App    0.558986  
      55Ap     0.564908    20App    0.566632    56Ap     0.578467  
      21App    0.580346    57Ap     0.590588    58Ap     0.601284  
      22App    0.612368    59Ap     0.612696    23App    0.623781  
      24App    0.628934    60Ap     0.630473    61Ap     0.632850  
      62Ap     0.644681    25App    0.655953    63Ap     0.662667  
      64Ap     0.672338    65Ap     0.687223    66Ap     0.693588  
      67Ap     0.695699    68Ap     0.698592    26App    0.704968  
      69Ap     0.712964    27App    0.720352    70Ap     0.729285  
      71Ap     0.735647    72Ap     0.745712    28App    0.758411  
      73Ap     0.759352    74Ap     0.762450    29App    0.767954  
      75Ap     0.775633    30App    0.808652    31App    0.830342  
      76Ap     0.830899    77Ap     0.832955    32App    0.841120  
      33App    0.846709    78Ap     0.858895    79Ap     0.880540  
      34App    0.894711    80Ap     0.897801    81Ap     0.915902  
      82Ap     0.926266    83Ap     0.931413    35App    0.933356  
      84Ap     0.942166    85Ap     0.954827    36App    0.955691  
      86Ap     0.969391    87Ap     0.974540    88Ap     0.980025  
      37App    0.991483    89Ap     0.994678    38App    1.005240  
      90Ap     1.010511    91Ap     1.017485    92Ap     1.033987  
      93Ap     1.037509    39App    1.046149    94Ap     1.047739  
      95Ap     1.052849    96Ap     1.067527    97Ap     1.077215  
      98Ap     1.088374    40App    1.092410    41App    1.107213  
      99Ap     1.114300   100Ap     1.131360   101Ap     1.136234  
     102Ap     1.151646   103Ap     1.174522    42App    1.178992  
     104Ap     1.193728   105Ap     1.212463   106Ap     1.233810  
      43App    1.235798    44App    1.245439   107Ap     1.261309  
      45App    1.274354   108Ap     1.283552   109Ap     1.299845  
     110Ap     1.307917    46App    1.313621   111Ap     1.339312  
      47App    1.357647    48App    1.407983   112Ap     1.411414  
      49App    1.426534    50App    1.445777   113Ap     1.467321  
     114Ap     1.490540    51App    1.527087   115Ap     1.530358  
      52App    1.549090   116Ap     1.571861   117Ap     1.580307  
     118Ap     1.592020   119Ap     1.627962    53App    1.651411  
     120Ap     1.655869   121Ap     1.693511   122Ap     1.728393  
      54App    1.729436   123Ap     1.752127    55App    1.785535  
     124Ap     1.789902   125Ap     1.800969   126Ap     1.816031  
      56App    1.832121   127Ap     1.842255   128Ap     1.855719  
     129Ap     1.866116   130Ap     1.886621   131Ap     1.923701  
     132Ap     1.987666    57App    1.988841    58App    2.002830  
     133Ap     2.003383    59App    2.024134   134Ap     2.075054  
     135Ap     2.106302   136Ap     2.130798    60App    2.164987  
     137Ap     2.171192    61App    2.176995    62App    2.197311  
     138Ap     2.201227   139Ap     2.210493   140Ap     2.217031  
     141Ap     2.233927    63App    2.238403   142Ap     2.245243  
     143Ap     2.264447    64App    2.265474   144Ap     2.286435  
      65App    2.310345   145Ap     2.314122    66App    2.338775  
     146Ap     2.344485   147Ap     2.379528    67App    2.388166  
     148Ap     2.405883   149Ap     2.483953   150Ap     2.494114  
      68App    2.514864   151Ap     2.525241   152Ap     2.549596  
     153Ap     2.567944    69App    2.572628   154Ap     2.574490  
      70App    2.578748   155Ap     2.587010    71App    2.619016  
     156Ap     2.637014   157Ap     2.676679   158Ap     2.697213  
      72App    2.711454   159Ap     2.723696   160Ap     2.758928  
     161Ap     2.778578   162Ap     2.829208   163Ap     2.834961  
      73App    2.892484   164Ap     2.897426   165Ap     2.924962  
     166Ap     2.928872   167Ap     2.984378    74App    3.049815  
     168Ap     3.055652   169Ap     3.119745    75App    3.183470  
      76App    3.192076   170Ap     3.196051    77App    3.211626  
      78App    3.236556    79App    3.276158    80App    3.320921  
     171Ap     3.326536   172Ap     3.353850   173Ap     3.360262  
      81App    3.400463   174Ap     3.422251   175Ap     3.431488  
     176Ap     3.437144    82App    3.532312    83App    3.555651  
      84App    3.557834   177Ap     3.570327   178Ap     3.589138  
     179Ap     3.590335   180Ap     3.615655    85App    3.623661  
     181Ap     3.624447    86App    3.627700   182Ap     3.640107  
     183Ap     3.682168    87App    3.699137    88App    3.710800  
      89App    3.724090   184Ap     3.746582   185Ap     3.772597  
      90App    3.803969   186Ap     3.828947   187Ap     3.846027  
      91App    3.847927    92App    3.859653   188Ap     3.882717  
      93App    3.907307   189Ap     3.916981   190Ap     3.923361  
      94App    3.931058   191Ap     3.946806   192Ap     3.974058  
      95App    3.990801   193Ap     3.995631    96App    3.996242  
     194Ap     4.005178   195Ap     4.021620   196Ap     4.103692  
     197Ap     4.120655   198Ap     4.137307    97App    4.167768  
     199Ap     4.174226   200Ap     4.196853    98App    4.211941  
      99App    4.216406   100App    4.219557   201Ap     4.232350  
     202Ap     4.272224   101App    4.304115   203Ap     4.344979  
     204Ap     4.355926   205Ap     4.361506   102App    4.374164  
     206Ap     4.424797   103App    4.431399   207Ap     4.445254  
     208Ap     4.491867   104App    4.509876   209Ap     4.530122  
     105App    4.571486   106App    4.576774   210Ap     4.626216  
     211Ap     4.636093   107App    4.675350   212Ap     4.679756  
     108App    4.685930   109App    4.700283   213Ap     4.720671  
     214Ap     4.756036   215Ap     4.767492   110App    4.782861  
     111App    4.799758   216Ap     4.815143   217Ap     4.823997  
     218Ap     4.853734   219Ap     4.888283   220Ap     4.929748  
     221Ap     4.984094   222Ap     5.007280   112App    5.057866  
     223Ap     5.094373   113App    5.134270   114App    5.186709  
     224Ap     5.188753   225Ap     5.240432   115App    5.253574  
     226Ap     5.303027   227Ap     5.322171   116App    5.341496  
     228Ap     5.343918   229Ap     5.379933   230Ap     5.489643  
     117App    5.490423   231Ap     5.519407   232Ap     5.569955  
     233Ap     5.593481   234Ap     5.724249   235Ap     5.754711  
     118App    5.777221   236Ap     5.848156   237Ap     5.852421  
     238Ap     5.896328   239Ap     5.906313   119App    5.952934  
     240Ap     5.968123   241Ap     5.999654   242Ap     6.147692  
     243Ap     6.213137   244Ap     6.241328   120App    6.242795  
     245Ap     6.276062   246Ap     6.377585   247Ap     6.466288  
     248Ap     6.528366   249Ap     6.733406   121App    6.773509  
     250Ap     6.950682   251Ap     7.200299   122App    7.326608  
     252Ap     7.530441   253Ap     7.598865   123App    7.633243  
     254Ap     8.034113   255Ap     8.043343   124App   10.371885  
     125App   10.398518   256Ap    10.410726   126App   10.418564  
     257Ap    10.448231   127App   10.491528   258Ap    10.493337  
     259Ap    10.554289   260Ap    10.638975   261Ap    10.939885  
     128App   12.893784   262Ap    12.936739   129App   12.941587  
     263Ap    13.034432   264Ap    13.164953   265Ap    17.543134  
     266Ap    24.331499   267Ap    24.411139   268Ap    24.452944  
     269Ap    24.503928   270Ap    24.568361   271Ap    25.230855  
     272Ap    46.251727   130App   84.376392   273Ap    84.539686  
     274Ap    84.784975   275Ap    88.794946   276Ap   289.489740  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09070884319476

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1885307990235106
    Two-Electron Energy =                 371.0365412070918865
    Total Energy =                       -305.0907088431947614



Properties 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:    -2.0209      Y:     0.0196      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0209      Y:     0.0196      Z:     0.0000     Total:     2.0210

  Dipole Moment: [D]
     X:    -5.1366      Y:     0.0497      Z:     0.0000     Total:     5.1369


*** tstop() called on g5 at Tue Nov 13 10:50:40 2018
Module time:
	user time   =     185.20 seconds =       3.09 minutes
	system time =       1.67 seconds =       0.03 minutes
	total time  =         53 seconds =       0.88 minutes
Total time:
	user time   =    1137.91 seconds =      18.97 minutes
	system time =      12.17 seconds =       0.20 minutes
	total time  =        314 seconds =       5.23 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:50:40 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0907088431947614 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264625281137926 [Eh]
	 Opposite-Spin Energy      =      -1.0117976965165685 [Eh]
	 Correlation Energy        =      -1.3382602246303610 [Eh]
	 Total Energy              =    -306.4289690678251077 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088208427045975 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2141572358198822 [Eh]
	 SCS Correlation Energy    =      -1.3229780785244798 [Eh]
	 SCS Total Energy          =    -306.4136869217192611 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:50:45 2018
Module time:
	user time   =      17.15 seconds =       0.29 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1155.06 seconds =      19.25 minutes
	system time =      12.75 seconds =       0.21 minutes
	total time  =        319 seconds =       5.32 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.42896906782511)

   ==> 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 Nov 13 10:50:45 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.422926000000     1.818653347947     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.15151  B =      0.00811  C =      0.00770 [cm^-1]
  Rotational constants: A =   4542.03102  B =    243.27809  C =    230.91019 [MHz]
  Nuclear repulsion =  438.008702912247884

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.5109828482E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    30.46444133353666    3.04644e+01   1.84941e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -377.75213759548052   -4.08217e+02   7.82894e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   2:  -105.46586564321035    2.72286e+02   1.09150e-01 DIIS
   @DF-RHF iter   3:  -583.27307596444200   -4.77807e+02   4.36268e-02 DIIS
   @DF-RHF iter   4:  -568.82338617316884    1.44497e+01   3.82986e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   5:  -586.70778687982465   -1.78844e+01   3.19355e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   6:  -594.64722692047428   -7.93944e+00   1.85948e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   7:  -599.26186907228703   -4.61464e+00   9.89394e-03 DIIS
   @DF-RHF iter   8:  -601.39792379460846   -2.13605e+00   3.41202e-03 SOSCF, nmicro = 15
   @DF-RHF iter   9:  -601.41653943913821   -1.86156e-02   1.81458e-03 SOSCF, nmicro = 15
   @DF-RHF iter  10:  -601.54502142621573   -1.28482e-01   3.85978e-04 SOSCF, nmicro = 15
   @DF-RHF iter  11:  -601.56522721831379   -2.02058e-02   5.62471e-04 SOSCF, nmicro = 14
   @DF-RHF iter  12:  -601.57197780101399   -6.75058e-03   1.69702e-05 SOSCF, nmicro = 15
   @DF-RHF iter  13:  -601.57200580955407   -2.80085e-05   2.88310e-07 SOSCF, nmicro = 15
   @DF-RHF iter  14:  -601.57200581247992   -2.92584e-09   4.54647e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.240281     2Ap   -11.049968     3Ap   -11.017936  
       4Ap   -11.011903     5Ap   -10.995346     6Ap   -10.985729  
       7Ap   -10.972983     8Ap    -7.392456     9Ap    -5.246736  
       1App   -5.237186    10Ap    -5.237073    11Ap    -1.943086  
       2App   -1.938076    12Ap    -1.937930    13Ap    -1.927916  
       3App   -1.927868    14Ap    -1.081488    15Ap    -0.884544  
      16Ap    -0.765514    17Ap    -0.735068    18Ap    -0.590008  
      19Ap    -0.568176    20Ap    -0.527633    21Ap    -0.448542  
      22Ap    -0.393212    23Ap    -0.385576    24Ap    -0.345359  
      25Ap    -0.339367     4App   -0.295233    26Ap    -0.278239  
      27Ap    -0.264011     5App   -0.220977    28Ap    -0.177256  
       6App   -0.103674     7App   -0.050226    29Ap    -0.035360  
       8App   -0.019115    30Ap     0.118012  

    Virtual:                                                              

      31Ap     0.239413    32Ap     0.247180    33Ap     0.257657  
       9App    0.264585    34Ap     0.266598    35Ap     0.275640  
      36Ap     0.296778    37Ap     0.316629    38Ap     0.339707  
      10App    0.344159    39Ap     0.362332    11App    0.364195  
      12App    0.372908    40Ap     0.382565    41Ap     0.389604  
      13App    0.392200    42Ap     0.405377    14App    0.421237  
      43Ap     0.426157    44Ap     0.449303    15App    0.451320  
      45Ap     0.462242    46Ap     0.468625    47Ap     0.477528  
      48Ap     0.488664    49Ap     0.491015    16App    0.494771  
      50Ap     0.496987    17App    0.500142    51Ap     0.502521  
      18App    0.513431    52Ap     0.515698    53Ap     0.526276  
      54Ap     0.538050    55Ap     0.548534    56Ap     0.555710  
      19App    0.556712    57Ap     0.566356    58Ap     0.577435  
      59Ap     0.601992    20App    0.604031    60Ap     0.610641  
      21App    0.611412    22App    0.617458    61Ap     0.618340  
      23App    0.630974    62Ap     0.633033    24App    0.636890  
      63Ap     0.649681    64Ap     0.651870    25App    0.662876  
      65Ap     0.664767    66Ap     0.681089    26App    0.688649  
      67Ap     0.696779    27App    0.696882    28App    0.711191  
      68Ap     0.712126    69Ap     0.720853    70Ap     0.726438  
      29App    0.727351    71Ap     0.738782    72Ap     0.743916  
      73Ap     0.750966    74Ap     0.754768    75Ap     0.761094  
      30App    0.763662    76Ap     0.768380    31App    0.777406  
      77Ap     0.787828    78Ap     0.789546    79Ap     0.798339  
      80Ap     0.811185    32App    0.820290    81Ap     0.827310  
      33App    0.828511    82Ap     0.840679    34App    0.851116  
      83Ap     0.858012    35App    0.874537    84Ap     0.878992  
      36App    0.885662    85Ap     0.902355    86Ap     0.921220  
      37App    0.925432    87Ap     0.941670    38App    0.957291  
      88Ap     0.960240    89Ap     0.973387    90Ap     0.991014  
      39App    0.995777    91Ap     0.997660    92Ap     1.005411  
      93Ap     1.014397    94Ap     1.036825    95Ap     1.043154  
      40App    1.056313    41App    1.059104    96Ap     1.067755  
      97Ap     1.071927    98Ap     1.077327    99Ap     1.093407  
      42App    1.097816   100Ap     1.100351   101Ap     1.106401  
     102Ap     1.116866   103Ap     1.119897    43App    1.123133  
     104Ap     1.143344   105Ap     1.148621    44App    1.157810  
     106Ap     1.160966   107Ap     1.194767   108Ap     1.198457  
     109Ap     1.215126   110Ap     1.226975    45App    1.239476  
     111Ap     1.261134   112Ap     1.269396    46App    1.298265  
      47App    1.306969   113Ap     1.312457    48App    1.344321  
     114Ap     1.344906   115Ap     1.352231   116Ap     1.361581  
      49App    1.366969   117Ap     1.375568    50App    1.378078  
     118Ap     1.395304    51App    1.467749   119Ap     1.472602  
     120Ap     1.477707    52App    1.484998    53App    1.499262  
      54App    1.514621   121Ap     1.530888    55App    1.537855  
     122Ap     1.544719   123Ap     1.550732    56App    1.585682  
     124Ap     1.593807    57App    1.617167   125Ap     1.637795  
      58App    1.641971   126Ap     1.645781   127Ap     1.655132  
     128Ap     1.666307   129Ap     1.685994    59App    1.717035  
     130Ap     1.718323   131Ap     1.755243   132Ap     1.787152  
      60App    1.790741   133Ap     1.806700    61App    1.849659  
     134Ap     1.849700   135Ap     1.869560    62App    1.873906  
     136Ap     1.890124   137Ap     1.901695    63App    1.910450  
     138Ap     1.920410   139Ap     1.926929   140Ap     1.950866  
     141Ap     1.978944   142Ap     2.035042    64App    2.050418  
     143Ap     2.065095    65App    2.075057    66App    2.087537  
     144Ap     2.100136   145Ap     2.131605    67App    2.152365  
     146Ap     2.155348   147Ap     2.189500    68App    2.196751  
     148Ap     2.214625   149Ap     2.234108   150Ap     2.254740  
     151Ap     2.260793    69App    2.265060   152Ap     2.274627  
      70App    2.302095   153Ap     2.306885   154Ap     2.333971  
     155Ap     2.347869   156Ap     2.386323    71App    2.399998  
      72App    2.432425   157Ap     2.436740   158Ap     2.463163  
     159Ap     2.477795    73App    2.542702   160Ap     2.567342  
     161Ap     2.585619   162Ap     2.631233    74App    2.636720  
     163Ap     2.655609   164Ap     2.697703   165Ap     2.712687  
     166Ap     2.755032    75App    2.763273   167Ap     2.809533  
     168Ap     2.865146   169Ap     2.866652   170Ap     2.914572  
      76App    2.949382   171Ap     2.951884   172Ap     2.978077  
     173Ap     3.028561   174Ap     3.051053    77App    3.111633  
     175Ap     3.155983   176Ap     3.175435    78App    3.245889  
      79App    3.254374    80App    3.274468   177Ap     3.298563  
      81App    3.299504    82App    3.337113    83App    3.378964  
     178Ap     3.414113   179Ap     3.419170   180Ap     3.452567  
      84App    3.455576   181Ap     3.490560   182Ap     3.504551  
      85App    3.593470   183Ap     3.608871    86App    3.618792  
      87App    3.621186   184Ap     3.631734   185Ap     3.654314  
     186Ap     3.668251    88App    3.675076   187Ap     3.686106  
     188Ap     3.693341    89App    3.693401   189Ap     3.721909  
      90App    3.759644    91App    3.771622    92App    3.782957  
     190Ap     3.796180   191Ap     3.828207    93App    3.843978  
     192Ap     3.855895    94App    3.866897   193Ap     3.871608  
      95App    3.877657   194Ap     3.895689    96App    3.909191  
      97App    3.913742   195Ap     3.922641    98App    3.929752  
     196Ap     3.941696   197Ap     3.964049    99App    3.976123  
     198Ap     3.986837   199Ap     3.994789   100App    4.006179  
     200Ap     4.013802   201Ap     4.034824   101App    4.049322  
     102App    4.060669   202Ap     4.060912   203Ap     4.068997  
     204Ap     4.087210   205Ap     4.126683   206Ap     4.179472  
     207Ap     4.186238   208Ap     4.203496   103App    4.235017  
     209Ap     4.254735   104App    4.275830   105App    4.278158  
     106App    4.281003   210Ap     4.282321   211Ap     4.310468  
     212Ap     4.337980   107App    4.368852   213Ap     4.409988  
     214Ap     4.423315   215Ap     4.436640   108App    4.441210  
     216Ap     4.492270   109App    4.492476   217Ap     4.508320  
     218Ap     4.561309   110App    4.578329   219Ap     4.595287  
     111App    4.631781   112App    4.648843   220Ap     4.687736  
     221Ap     4.697762   113App    4.738499   114App    4.752066  
     115App    4.763615   222Ap     4.784495   223Ap     4.816490  
     224Ap     4.825423   116App    4.848250   117App    4.864511  
     225Ap     4.875419   226Ap     4.884011   227Ap     4.912056  
     228Ap     4.952394   229Ap     4.996415   230Ap     5.048916  
     231Ap     5.074167   118App    5.121000   232Ap     5.154873  
     119App    5.198193   233Ap     5.249272   120App    5.250044  
     234Ap     5.303988   121App    5.319260   235Ap     5.362059  
     236Ap     5.366555   122App    5.407207   237Ap     5.407730  
     238Ap     5.420038   239Ap     5.458724   123App    5.559119  
     240Ap     5.561993   241Ap     5.574077   242Ap     5.631288  
     243Ap     5.658321   244Ap     5.791721   245Ap     5.819929  
     124App    5.838237   246Ap     5.908391   247Ap     5.914091  
     248Ap     5.960855   249Ap     5.966561   125App    5.978214  
     250Ap     6.007111   251Ap     6.063298   252Ap     6.211017  
     126App    6.267546   253Ap     6.275557   254Ap     6.306642  
     255Ap     6.338488   256Ap     6.439539   257Ap     6.521490  
     258Ap     6.582306   259Ap     6.793687   127App    6.810972  
     260Ap     7.003171   261Ap     7.241057   128App    7.355660  
     262Ap     7.573933   263Ap     7.645642   129App    7.666920  
     264Ap     8.065624   265Ap     8.077648   266Ap    24.395362  
     267Ap    24.476589   268Ap    24.514992   269Ap    24.562765  
     270Ap    24.633890   271Ap    25.293368   130App   35.618762  
     272Ap    35.757813   273Ap    35.961213   274Ap    44.143911  
     275Ap    46.295251   276Ap   119.109136  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.57200581247992

   => Energetics <=

    Nuclear Repulsion Energy =            438.0087029122478839
    One-Electron Energy =               -1824.2553403141960189
    Two-Electron Energy =                 784.6746315894682766
    Total Energy =                       -601.5720058124799152



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   161.7098      Y:    85.9189      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -172.9346      Y:   -92.8911      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -11.2248      Y:    -6.9722      Z:     0.0000     Total:    13.2139

  Dipole Moment: [D]
     X:   -28.5307      Y:   -17.7216      Z:     0.0000     Total:    33.5865


*** tstop() called on g5 at Tue Nov 13 10:52:40 2018
Module time:
	user time   =     440.41 seconds =       7.34 minutes
	system time =       5.39 seconds =       0.09 minutes
	total time  =        115 seconds =       1.92 minutes
Total time:
	user time   =    1595.50 seconds =      26.59 minutes
	system time =      18.14 seconds =       0.30 minutes
	total time  =        434 seconds =       7.23 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:52:40 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.5720058124799152 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5583015650246637 [Eh]
	 Opposite-Spin Energy      =      -1.4214233594030594 [Eh]
	 Correlation Energy        =      -1.9797249244277231 [Eh]
	 Total Energy              =    -603.5517307369076434 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1861005216748879 [Eh]
	 SCS Opposite-Spin Energy  =      -1.7057080312836712 [Eh]
	 SCS Correlation Energy    =      -1.8918085529585591 [Eh]
	 SCS Total Energy          =    -603.4638143654384521 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:52:46 2018
Module time:
	user time   =      20.87 seconds =       0.35 minutes
	system time =       0.69 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    1616.37 seconds =      26.94 minutes
	system time =      18.83 seconds =       0.31 minutes
	total time  =        440 seconds =       7.33 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.55173073690764)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.773033246437        0.000000000000        0.000000000000
        2     -603.551730736908      138.869427103562      138.869427103562

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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   138.869427
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 Nov 13 10:52:46 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.472926000000     1.905255888326     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14995  B =      0.00780  C =      0.00742 [cm^-1]
  Rotational constants: A =   4495.24331  B =    233.87475  C =    222.30866 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.5830684541E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.85745269382289    3.52857e+02   1.83989e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -33.29257034138194   -3.86150e+02   4.57443e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.58722473230617   -2.19295e+02   5.81180e-02 DIIS
   @DF-RHF iter   3:  -266.77367944388686   -1.41865e+01   5.19535e-02 DIIS
   @DF-RHF iter   4:  -269.20079303676692   -2.42711e+00   5.06529e-02 DIIS
   @DF-RHF iter   5:  -271.37559289295558   -2.17480e+00   5.07144e-02 DIIS
   @DF-RHF iter   6:  -271.36245886045765    1.31340e-02   5.07116e-02 DIIS
   @DF-RHF iter   7:  -287.12802769999678   -1.57656e+01   3.67880e-02 DIIS
   @DF-RHF iter   8:  -291.14620374925852   -4.01818e+00   2.66469e-02 DIIS
   @DF-RHF iter   9:  -294.40188423515684   -3.25568e+00   1.65356e-02 DIIS
   @DF-RHF iter  10:  -296.60540248659737   -2.20352e+00   3.63924e-03 DIIS
   @DF-RHF iter  11:  -296.73468109602032   -1.29279e-01   1.13634e-03 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74355905020235   -8.87795e-03   2.28422e-05 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358752464121   -2.84744e-05   1.60017e-07 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358752626461   -1.62339e-09   1.06690e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464664     2Ap    -5.312848     3Ap    -5.312846  
       1App   -5.312844     4Ap    -2.006746     5Ap    -2.006746  
       2App   -2.006741     3App   -2.006736     6Ap    -2.006736  
       7Ap    -0.607695     4App   -0.126087     8Ap    -0.126061  
       9Ap    -0.126045  

    Virtual:                                                              

      10Ap     0.123961    11Ap     0.149568    12Ap     0.163070  
      13Ap     0.167656    14Ap     0.174336     5App    0.179516  
      15Ap     0.202383    16Ap     0.217576    17Ap     0.229723  
       6App    0.237887    18Ap     0.262711    19Ap     0.263947  
       7App    0.268408    20Ap     0.287723     8App    0.293663  
      21Ap     0.297224    22Ap     0.301124    23Ap     0.308778  
      24Ap     0.326382    25Ap     0.330628     9App    0.333526  
      26Ap     0.354621    27Ap     0.357482    10App    0.364396  
      28Ap     0.374271    11App    0.378967    29Ap     0.381355  
      30Ap     0.389548    12App    0.394990    31Ap     0.396443  
      32Ap     0.397135    33Ap     0.404357    34Ap     0.414595  
      13App    0.414783    35Ap     0.423810    36Ap     0.454364  
      14App    0.455940    37Ap     0.464262    15App    0.472185  
      38Ap     0.482416    16App    0.485533    39Ap     0.497677  
      17App    0.499771    40Ap     0.522171    41Ap     0.528017  
      18App    0.541288    42Ap     0.543344    43Ap     0.547489  
      19App    0.551711    20App    0.562919    44Ap     0.567637  
      45Ap     0.572049    46Ap     0.580666    47Ap     0.594207  
      48Ap     0.605866    49Ap     0.611372    21App    0.612636  
      50Ap     0.626785    22App    0.633008    51Ap     0.635165  
      23App    0.637574    52Ap     0.639346    53Ap     0.645330  
      24App    0.647171    54Ap     0.653362    55Ap     0.659688  
      56Ap     0.665987    25App    0.676786    57Ap     0.678531  
      58Ap     0.690621    59Ap     0.708370    26App    0.709244  
      60Ap     0.712387    27App    0.718500    61Ap     0.730040  
      62Ap     0.737989    28App    0.740297    63Ap     0.760567  
      29App    0.761431    64Ap     0.766645    65Ap     0.779222  
      66Ap     0.785254    30App    0.800290    67Ap     0.809815  
      31App    0.821291    32App    0.829553    33App    0.850426  
      68Ap     0.859790    69Ap     0.865798    70Ap     0.874540  
      34App    0.878142    71Ap     0.887382    72Ap     0.895653  
      35App    0.906279    73Ap     0.919134    74Ap     0.928362  
      75Ap     0.946689    76Ap     0.961107    77Ap     0.977922  
      78Ap     0.986458    36App    0.993607    37App    1.006584  
      79Ap     1.021511    80Ap     1.040139    81Ap     1.044481  
      38App    1.066157    82Ap     1.066578    83Ap     1.082379  
      84Ap     1.103437    85Ap     1.109765    86Ap     1.130455  
      87Ap     1.163691    88Ap     1.190956    89Ap     1.201206  
      39App    1.214202    40App    1.216717    90Ap     1.225541  
      91Ap     1.252834    92Ap     1.278397    41App    1.285909  
      93Ap     1.301482    94Ap     1.306236    95Ap     1.325767  
      42App    1.338212    96Ap     1.350313    43App    1.366865  
      97Ap     1.376627    98Ap     1.407456    44App    1.407645  
      45App    1.432767    99Ap     1.441242    46App    1.455403  
     100Ap     1.456046   101Ap     1.464214    47App    1.470086  
      48App    1.477976    49App    1.493304   102Ap     1.503628  
      50App    1.513093   103Ap     1.515024   104Ap     1.528712  
      51App    1.535027    52App    1.546868   105Ap     1.572492  
     106Ap     1.577775   107Ap     1.603632   108Ap     1.616732  
     109Ap     1.635329    53App    1.650591   110Ap     1.661429  
      54App    1.669990   111Ap     1.671176    55App    1.689263  
     112Ap     1.699693   113Ap     1.714538   114Ap     1.734901  
      56App    1.736833   115Ap     1.742164    57App    1.752180  
     116Ap     1.753648    58App    1.778235   117Ap     1.786013  
     118Ap     1.819611   119Ap     1.854338   120Ap     1.881371  
     121Ap     1.913204    59App    1.961136   122Ap     1.965184  
     123Ap     1.972248    60App    1.989199    61App    2.008179  
     124Ap     2.009844    62App    2.026575   125Ap     2.041392  
      63App    2.070233   126Ap     2.081707   127Ap     2.106864  
     128Ap     2.117064    64App    2.119910   129Ap     2.155969  
     130Ap     2.162659   131Ap     2.174200    65App    2.191745  
     132Ap     2.209850   133Ap     2.235231   134Ap     2.268904  
     135Ap     2.284566   136Ap     2.317466    66App    2.317914  
     137Ap     2.347869   138Ap     2.357633   139Ap     2.416181  
     140Ap     2.431597   141Ap     2.451356    67App    2.457218  
     142Ap     2.467389   143Ap     2.504245   144Ap     2.529447  
     145Ap     2.580488   146Ap     2.635388   147Ap     2.717195  
     148Ap     2.739367   149Ap     2.805215    68App    2.852760  
     150Ap     2.874099   151Ap     2.897402   152Ap     2.909938  
     153Ap     2.963040   154Ap     3.071112    69App    3.112797  
     155Ap     3.307787   156Ap     3.333487    70App    3.461177  
      71App    3.583964   157Ap     3.584795    72App    3.601851  
     158Ap     3.610984   159Ap     3.632862   160Ap     3.658035  
      73App    3.698456    74App    3.703200    75App    3.727407  
      76App    3.741328    77App    3.764014   161Ap     3.773287  
      78App    3.783958   162Ap     3.791152    79App    3.801432  
     163Ap     3.832547   164Ap     3.851350   165Ap     3.872925  
      80App    3.884242    81App    3.885987   166Ap     3.905354  
     167Ap     3.932633   168Ap     4.020446   169Ap     4.065172  
      82App    4.075954   170Ap     4.124185    83App    4.163960  
     171Ap     4.165097   172Ap     4.180868    84App    4.204124  
      85App    4.223729   173Ap     4.227313   174Ap     4.241194  
     175Ap     4.244114   176Ap     4.263428    86App    4.265404  
     177Ap     4.268411   178Ap     4.296072    87App    4.315458  
      88App    4.353599   179Ap     4.370871    89App    4.377815  
      90App    4.389473    91App    4.398542   180Ap     4.400612  
      92App    4.410655   181Ap     4.412683   182Ap     4.422853  
     183Ap     4.454279    93App    4.458795   184Ap     4.518656  
     185Ap     4.564382   186Ap     4.600418   187Ap     4.655204  
     188Ap     4.681413   189Ap     4.698764   190Ap     4.716436  
     191Ap     4.738775    94App    4.745603   192Ap     4.757886  
      95App    4.767659   193Ap     4.784564   194Ap     4.801020  
      96App    4.804367    97App    4.821080   195Ap     4.826584  
      98App    4.835153    99App    4.854828   196Ap     4.856750  
     100App    4.865947   101App    4.877947   197Ap     4.879465  
     198Ap     4.890105   102App    4.905052   199Ap     4.931330  
     200Ap     4.946923   103App    4.980171   201Ap     4.995865  
     104App    4.996527   202Ap     5.035974   203Ap     5.053928  
     105App    5.061023   204Ap     5.066516   205Ap     5.097529  
     106App    5.102216   206Ap     5.117665   107App    5.129313  
     207Ap     5.168664   108App    5.173079   109App    5.186370  
     208Ap     5.190341   209Ap     5.214773   210Ap     5.237035  
     110App    5.238770   111App    5.258406   211Ap     5.310289  
     212Ap     5.337572   213Ap     5.349148   214Ap     5.386513  
     112App    5.396772   113App    5.425156   114App    5.514377  
     115App    5.539233   116App    5.564034   215Ap     5.579158  
     216Ap     5.638906   217Ap     5.653310   218Ap     5.681197  
     117App    5.805602   118App    5.833148   219Ap     5.836616  
     220Ap     5.912789   119App    5.939361   221Ap     5.945594  
     222Ap     6.010269   120App    6.023304   121App    6.054067  
     122App    6.142297   223Ap     6.174250   224Ap     6.179442  
     225Ap     6.273431   226Ap     6.358442   227Ap     6.372534  
     123App    6.392862   228Ap     6.488773   229Ap     6.506510  
     230Ap     6.560558   231Ap     6.603481   124App    6.711323  
     232Ap     6.743399   233Ap     6.833237   234Ap     6.924197  
     235Ap     7.027794   125App    7.079692   236Ap     7.145586  
     237Ap     7.215379   238Ap     7.241939   239Ap     7.271417  
     240Ap     7.345695   241Ap     7.416101   242Ap     7.608051  
     243Ap     7.680993   244Ap     7.815833   126App    7.821325  
     245Ap     7.841757   246Ap     7.891553   247Ap     7.896735  
     248Ap     8.021050   249Ap     8.100248   250Ap     8.250402  
     251Ap     8.329780   252Ap     8.375292   253Ap     8.582032  
     127App    9.448779   254Ap     9.847911   128App    9.853405  
     255Ap    10.047797   256Ap    10.090939   129App   10.130754  
     257Ap    10.570307   258Ap    10.780461   259Ap    10.959486  
     260Ap    11.055273   261Ap    11.072578   262Ap    11.138177  
     263Ap    11.562303   264Ap    12.121187   265Ap    19.858013  
     130App   35.536152   266Ap    35.667333   267Ap    35.868099  
     268Ap    44.045942   269Ap    66.809463   270Ap    66.895089  
     271Ap    66.932241   272Ap    67.045801   273Ap    67.075845  
     274Ap    67.777827   275Ap   119.028906   276Ap   127.490384  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358752626461

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6415870205559031
    Two-Electron Energy =                 227.8979994942913265
    Total Energy =                       -296.7435875262646050



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   164.0720      Y:    90.0103      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -170.6341      Y:   -93.6092      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.5621      Y:    -3.5989      Z:     0.0000     Total:     7.4842

  Dipole Moment: [D]
     X:   -16.6793      Y:    -9.1474      Z:     0.0000     Total:    19.0230


*** tstop() called on g5 at Tue Nov 13 10:53:29 2018
Module time:
	user time   =     160.51 seconds =       2.68 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         43 seconds =       0.72 minutes
Total time:
	user time   =    1777.49 seconds =      29.62 minutes
	system time =      19.93 seconds =       0.33 minutes
	total time  =        483 seconds =       8.05 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:53:29 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435875262646050 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2135101103752356 [Eh]
	 Opposite-Spin Energy      =      -0.3860822090679736 [Eh]
	 Correlation Energy        =      -0.5995923194432092 [Eh]
	 Total Energy              =    -297.3431798457078230 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0711700367917452 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4632986508815684 [Eh]
	 SCS Correlation Energy    =      -0.5344686876733136 [Eh]
	 SCS Total Energy          =    -297.2780562139379299 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:53:33 2018
Module time:
	user time   =      14.33 seconds =       0.24 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1791.82 seconds =      29.86 minutes
	system time =      20.37 seconds =       0.34 minutes
	total time  =        487 seconds =       8.12 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34317984570782)

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


*** tstart() called on g5
*** at Tue Nov 13 10:53:33 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.472926000000     1.905255888326     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14995  B =      0.00780  C =      0.00742 [cm^-1]
  Rotational constants: A =   4495.24331  B =    233.87475  C =    222.30866 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.5830684541E-07.
  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:  -311.02389025330513   -3.11024e+02   3.04478e-02 
   @DF-RHF iter   1:  -304.81781314552785    6.20608e+00   4.29462e-03 
   @DF-RHF iter   2:  -305.00009942001839   -1.82286e-01   2.94580e-03 DIIS
   @DF-RHF iter   3:  -305.08156743048738   -8.14680e-02   8.14711e-04 DIIS
   @DF-RHF iter   4:  -305.09050715710657   -8.93973e-03   2.02373e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09135480634529   -8.47649e-04   1.03165e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09135482656643   -2.02211e-08   1.01574e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09135482656660   -1.70530e-13   2.90155e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.285676     2Ap   -11.109771     3Ap   -11.081040  
       4Ap   -11.080933     5Ap   -11.054280     6Ap   -11.044380  
       7Ap   -11.044169     8Ap    -1.105207     9Ap    -0.946357  
      10Ap    -0.830568    11Ap    -0.792437    12Ap    -0.642401  
      13Ap    -0.617418    14Ap    -0.508805    15Ap    -0.456593  
      16Ap    -0.448646    17Ap    -0.405395    18Ap    -0.386553  
       1App   -0.343633    19Ap    -0.333472    20Ap    -0.322765  
       2App   -0.264919    21Ap    -0.196426     3App   -0.170714  
       4App   -0.088941  

    Virtual:                                                              

      22Ap     0.122718    23Ap     0.140709     5App    0.148750  
      24Ap     0.184013    25Ap     0.195646    26Ap     0.200793  
      27Ap     0.219885    28Ap     0.235298    29Ap     0.260720  
      30Ap     0.267509     6App    0.276866    31Ap     0.278010  
       7App    0.287154    32Ap     0.302945    33Ap     0.305544  
       8App    0.311080     9App    0.318565    34Ap     0.324454  
      10App    0.324923    35Ap     0.325731    11App    0.336594  
      36Ap     0.340966    12App    0.358766    37Ap     0.363062  
      38Ap     0.380039    39Ap     0.390722    40Ap     0.394229  
      41Ap     0.404903    42Ap     0.416051    13App    0.418743  
      43Ap     0.434676    14App    0.436920    15App    0.437659  
      44Ap     0.440703    45Ap     0.449050    46Ap     0.457814  
      47Ap     0.465827    48Ap     0.477957    16App    0.479277  
      49Ap     0.498942    50Ap     0.504473    51Ap     0.512679  
      52Ap     0.529385    53Ap     0.541774    54Ap     0.543498  
      17App    0.543778    18App    0.549412    19App    0.558990  
      55Ap     0.564287    20App    0.566684    56Ap     0.575539  
      21App    0.580370    57Ap     0.590393    58Ap     0.600805  
      22App    0.610929    59Ap     0.611165    23App    0.621367  
      24App    0.627992    60Ap     0.628934    61Ap     0.632375  
      62Ap     0.644817    25App    0.655201    63Ap     0.662128  
      64Ap     0.671372    65Ap     0.686241    66Ap     0.689951  
      67Ap     0.695524    68Ap     0.697778    26App    0.704200  
      69Ap     0.711117    27App    0.719799    70Ap     0.729062  
      71Ap     0.735334    72Ap     0.744350    28App    0.757560  
      73Ap     0.757745    74Ap     0.762001    29App    0.768544  
      75Ap     0.775554    30App    0.807793    31App    0.829584  
      76Ap     0.830072    77Ap     0.833031    32App    0.838891  
      33App    0.845297    78Ap     0.857478    79Ap     0.879857  
      34App    0.890521    80Ap     0.897646    81Ap     0.915205  
      82Ap     0.925167    35App    0.928521    83Ap     0.930662  
      84Ap     0.939784    85Ap     0.947722    36App    0.948805  
      86Ap     0.966758    87Ap     0.970959    88Ap     0.979182  
      37App    0.990649    89Ap     0.993073    38App    1.001984  
      90Ap     1.010489    91Ap     1.015350    92Ap     1.031593  
      93Ap     1.037987    39App    1.045077    94Ap     1.046175  
      95Ap     1.052873    96Ap     1.065491    97Ap     1.077947  
      98Ap     1.086440    40App    1.091828    41App    1.099370  
      99Ap     1.109472   100Ap     1.130883   101Ap     1.134473  
     102Ap     1.146122   103Ap     1.174285    42App    1.175286  
     104Ap     1.180601   105Ap     1.210584   106Ap     1.229299  
      43App    1.235319    44App    1.245188   107Ap     1.258156  
      45App    1.274188   108Ap     1.283480   109Ap     1.299332  
     110Ap     1.305839    46App    1.312731   111Ap     1.333103  
      47App    1.352647    48App    1.407632   112Ap     1.409260  
      49App    1.426091    50App    1.444442   113Ap     1.460390  
     114Ap     1.490215    51App    1.525155   115Ap     1.530602  
      52App    1.548670   116Ap     1.572530   117Ap     1.578228  
     118Ap     1.592687   119Ap     1.625836   120Ap     1.650995  
      53App    1.651077   121Ap     1.678372   122Ap     1.726886  
      54App    1.728530   123Ap     1.744281    55App    1.785090  
     124Ap     1.790631   125Ap     1.799965   126Ap     1.816745  
      56App    1.831955   127Ap     1.842703   128Ap     1.855040  
     129Ap     1.865477   130Ap     1.884759   131Ap     1.921909  
      57App    1.988113   132Ap     1.989180    58App    2.004103  
     133Ap     2.005556    59App    2.025144   134Ap     2.070809  
     135Ap     2.106603   136Ap     2.130388    60App    2.158085  
     137Ap     2.170293    61App    2.174294    62App    2.194949  
     138Ap     2.202180   139Ap     2.207113   140Ap     2.210044  
     141Ap     2.228936    63App    2.237002   142Ap     2.242037  
      64App    2.253063   143Ap     2.263834   144Ap     2.276140  
     145Ap     2.309919    65App    2.319778    66App    2.338606  
     146Ap     2.343992   147Ap     2.378890    67App    2.380553  
     148Ap     2.395068   149Ap     2.471683   150Ap     2.481209  
      68App    2.506326   151Ap     2.524642    69App    2.542321  
     152Ap     2.544020   153Ap     2.556004   154Ap     2.566380  
      70App    2.569242   155Ap     2.578057    71App    2.602485  
     156Ap     2.636075   157Ap     2.670611   158Ap     2.679978  
      72App    2.707885   159Ap     2.715906   160Ap     2.749836  
     161Ap     2.767358   162Ap     2.821129   163Ap     2.826488  
      73App    2.889586   164Ap     2.891643   165Ap     2.921954  
     166Ap     2.925994   167Ap     2.978940   168Ap     3.036313  
      74App    3.049364   169Ap     3.117814    75App    3.182895  
     170Ap     3.184399    76App    3.191448    77App    3.211258  
      78App    3.236040    79App    3.274907   171Ap     3.296356  
      80App    3.318407   172Ap     3.353301   173Ap     3.356330  
      81App    3.399531   174Ap     3.411993   175Ap     3.427097  
     176Ap     3.436198    82App    3.531858    83App    3.555587  
      84App    3.557220   177Ap     3.569344   178Ap     3.578370  
     179Ap     3.589039   180Ap     3.611798    85App    3.623205  
     181Ap     3.623708    86App    3.627203   182Ap     3.636052  
     183Ap     3.673574    87App    3.698441    88App    3.709553  
      89App    3.723658   184Ap     3.742460   185Ap     3.770619  
      90App    3.803568   186Ap     3.821629   187Ap     3.844541  
      91App    3.847638    92App    3.858983   188Ap     3.882361  
      93App    3.906430   189Ap     3.915220   190Ap     3.922614  
      94App    3.929825   191Ap     3.946082   192Ap     3.971312  
      95App    3.989759   193Ap     3.993336    96App    3.995827  
     194Ap     4.003116   195Ap     4.020009   196Ap     4.099636  
     197Ap     4.118945   198Ap     4.134886    97App    4.167398  
     199Ap     4.168553   200Ap     4.194254    98App    4.211571  
      99App    4.216250   100App    4.219183   201Ap     4.229699  
     202Ap     4.271340   101App    4.303427   203Ap     4.343984  
     204Ap     4.351906   205Ap     4.357510   102App    4.373742  
     206Ap     4.424376   103App    4.431012   207Ap     4.444866  
     208Ap     4.490397   104App    4.509733   209Ap     4.527927  
     105App    4.571226   106App    4.575716   210Ap     4.625634  
     211Ap     4.629944   212Ap     4.666457   107App    4.675007  
     108App    4.685669   109App    4.699870   213Ap     4.718841  
     214Ap     4.750653   215Ap     4.761669   110App    4.782522  
     111App    4.799499   216Ap     4.814092   217Ap     4.821903  
     218Ap     4.851331   219Ap     4.887172   220Ap     4.923400  
     221Ap     4.983162   222Ap     5.003987   112App    5.057158  
     223Ap     5.092952   113App    5.134178   114App    5.186091  
     224Ap     5.187360   225Ap     5.238744   115App    5.253395  
     226Ap     5.302467   227Ap     5.319874   116App    5.341407  
     228Ap     5.342800   229Ap     5.371145   230Ap     5.486495  
     117App    5.490310   231Ap     5.517906   232Ap     5.564446  
     233Ap     5.591697   234Ap     5.723956   235Ap     5.753857  
     118App    5.776873   236Ap     5.846936   237Ap     5.852194  
     238Ap     5.895176   239Ap     5.904733   119App    5.938083  
     240Ap     5.960165   241Ap     5.994003   242Ap     6.139953  
     243Ap     6.211525   120App    6.236105   244Ap     6.240774  
     245Ap     6.273316   246Ap     6.376821   247Ap     6.463693  
     248Ap     6.521967   249Ap     6.728611   121App    6.772666  
     250Ap     6.949303   251Ap     7.197749   122App    7.319242  
     252Ap     7.526844   253Ap     7.570611   123App    7.631290  
     254Ap     8.013721   255Ap     8.035882   124App   10.359478  
     125App   10.390313   256Ap    10.401272   126App   10.408361  
     257Ap    10.435262   127App   10.464839   258Ap    10.471464  
     259Ap    10.517263   260Ap    10.603042   261Ap    10.905354  
     128App   12.884393   262Ap    12.920483   129App   12.930960  
     263Ap    13.017438   264Ap    13.081570   265Ap    17.509761  
     266Ap    24.331006   267Ap    24.410377   268Ap    24.452014  
     269Ap    24.501298   270Ap    24.568113   271Ap    25.229518  
     272Ap    46.247913   130App   84.360964   273Ap    84.515017  
     274Ap    84.751032   275Ap    88.757999   276Ap   289.461250  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09135482656660

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1822732947962322
    Two-Electron Energy =                 371.0296377194927686
    Total Energy =                       -305.0913548265666009



Properties 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:    -2.0271      Y:     0.0150      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0271      Y:     0.0150      Z:     0.0000     Total:     2.0272

  Dipole Moment: [D]
     X:    -5.1524      Y:     0.0382      Z:     0.0000     Total:     5.1525


*** tstop() called on g5 at Tue Nov 13 10:54:21 2018
Module time:
	user time   =     177.88 seconds =       2.96 minutes
	system time =       1.66 seconds =       0.03 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =    1969.73 seconds =      32.83 minutes
	system time =      22.03 seconds =       0.37 minutes
	total time  =        535 seconds =       8.92 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:54:21 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0913548265666009 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264682964482762 [Eh]
	 Opposite-Spin Energy      =      -1.0117401867111451 [Eh]
	 Correlation Energy        =      -1.3382084831594212 [Eh]
	 Total Energy              =    -306.4295633097260065 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088227654827587 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2140882240533741 [Eh]
	 SCS Correlation Energy    =      -1.3229109895361328 [Eh]
	 SCS Total Energy          =    -306.4142658161027271 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:54:26 2018
Module time:
	user time   =      16.95 seconds =       0.28 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1986.68 seconds =      33.11 minutes
	system time =      22.58 seconds =       0.38 minutes
	total time  =        540 seconds =       9.00 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.42956330972601)

   ==> 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 Nov 13 10:54:26 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.472926000000     1.905255888326     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14995  B =      0.00780  C =      0.00742 [cm^-1]
  Rotational constants: A =   4495.24331  B =    233.87475  C =    222.30866 [MHz]
  Nuclear repulsion =  433.137197621524820

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.5830684541E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    30.47669952441049    3.04767e+01   1.83920e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -377.46042562173898   -4.07937e+02   7.76539e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   2:  -100.97044314240057    2.76490e+02   1.07161e-01 DIIS
   @DF-RHF iter   3:  -586.21557985025959   -4.85245e+02   3.95494e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   4:  -541.18390220049218    4.50317e+01   4.94673e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   5:  -597.09046195582732   -5.59066e+01   1.37053e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   6:  -595.36808650292869    1.72238e+00   1.46060e-02 DIIS
   @DF-RHF iter   7:  -601.18097486934164   -5.81289e+00   5.49304e-03 DIIS
   @DF-RHF iter   8:  -601.55644454898788   -3.75470e-01   1.32889e-03 SOSCF, nmicro = 15
   @DF-RHF iter   9:  -601.54727148377879    9.17307e-03   8.43785e-04 SOSCF, nmicro = 15
   @DF-RHF iter  10:  -601.55745847923413   -1.01870e-02   9.62835e-04 SOSCF, nmicro = 14
   @DF-RHF iter  11:  -601.59012745913697   -3.26690e-02   2.90370e-04 SOSCF, nmicro = 14
   @DF-RHF iter  12:  -601.59473350552366   -4.60605e-03   6.09976e-05 SOSCF, nmicro = 14
   @DF-RHF iter  13:  -601.59487988894250   -1.46383e-04   1.77372e-06 SOSCF, nmicro = 15
   @DF-RHF iter  14:  -601.59488007330231   -1.84360e-07   3.24171e-09 SOSCF, nmicro = 15
   @DF-RHF iter  15:  -601.59488007330242   -1.13687e-13   4.14702e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.206433     2Ap   -11.029546     3Ap   -11.004277  
       4Ap   -10.997894     5Ap   -10.979690     6Ap   -10.968558  
       7Ap   -10.956074     8Ap    -7.361023     9Ap    -5.213207  
       1App   -5.206882    10Ap    -5.206721    11Ap    -1.908708  
       2App   -1.905453    12Ap    -1.905275    13Ap    -1.898800  
       3App   -1.898761    14Ap    -1.045782    15Ap    -0.868750  
      16Ap    -0.750454    17Ap    -0.716762    18Ap    -0.568226  
      19Ap    -0.547265    20Ap    -0.504515    21Ap    -0.432530  
      22Ap    -0.375649    23Ap    -0.369075    24Ap    -0.325548  
      25Ap    -0.320599     4App   -0.269837    26Ap    -0.260520  
      27Ap    -0.244833     5App   -0.197244    28Ap    -0.149356  
       6App   -0.089846     7App   -0.026542    29Ap    -0.012571  
       8App    0.001295    30Ap     0.104836  

    Virtual:                                                              

      31Ap     0.245538    32Ap     0.251614    33Ap     0.259602  
      34Ap     0.266702     9App    0.269084    35Ap     0.282219  
      36Ap     0.302679    37Ap     0.324502    38Ap     0.347692  
      10App    0.357328    39Ap     0.368806    11App    0.375296  
      12App    0.385626    40Ap     0.390965    41Ap     0.396993  
      13App    0.401190    42Ap     0.413182    14App    0.429837  
      43Ap     0.433486    44Ap     0.457104    15App    0.459918  
      45Ap     0.467951    46Ap     0.477080    47Ap     0.485544  
      48Ap     0.497084    49Ap     0.498681    50Ap     0.502445  
      16App    0.505880    51Ap     0.507473    17App    0.508240  
      18App    0.521109    52Ap     0.523499    53Ap     0.535369  
      54Ap     0.546188    55Ap     0.557371    56Ap     0.563654  
      19App    0.567191    57Ap     0.574971    58Ap     0.586672  
      59Ap     0.611056    20App    0.613715    60Ap     0.620297  
      21App    0.622926    61Ap     0.627691    22App    0.628391  
      23App    0.641731    62Ap     0.643073    24App    0.649545  
      63Ap     0.660030    64Ap     0.662082    25App    0.674085  
      65Ap     0.675664    66Ap     0.691414    26App    0.700271  
      27App    0.707140    67Ap     0.708122    68Ap     0.723058  
      28App    0.723370    69Ap     0.732219    70Ap     0.738085  
      29App    0.740572    71Ap     0.749219    72Ap     0.757463  
      73Ap     0.763491    74Ap     0.768153    75Ap     0.773765  
      30App    0.776112    76Ap     0.780112    31App    0.788466  
      77Ap     0.801043    78Ap     0.802331    79Ap     0.808707  
      80Ap     0.823271    32App    0.831743    81Ap     0.836897  
      33App    0.841370    82Ap     0.852174    34App    0.863211  
      83Ap     0.869530    35App    0.885313    84Ap     0.890184  
      36App    0.896745    85Ap     0.911507    86Ap     0.932561  
      37App    0.939977    87Ap     0.955348    38App    0.968980  
      88Ap     0.971944    89Ap     0.985199    90Ap     1.004847  
      39App    1.008852    91Ap     1.009244    92Ap     1.015650  
      93Ap     1.024895    94Ap     1.048782    95Ap     1.055367  
      40App    1.068708    41App    1.071645    96Ap     1.080476  
      97Ap     1.081779    98Ap     1.089495    99Ap     1.106480  
      42App    1.109941   100Ap     1.113121   101Ap     1.119000  
     102Ap     1.129347   103Ap     1.132423    43App    1.135025  
     104Ap     1.153902   105Ap     1.163850    44App    1.170717  
     106Ap     1.176014   107Ap     1.209355   108Ap     1.215000  
     109Ap     1.227111   110Ap     1.242429    45App    1.250625  
     111Ap     1.273224   112Ap     1.283680    46App    1.310160  
      47App    1.320704   113Ap     1.324367   114Ap     1.359283  
      48App    1.359300   115Ap     1.369430   116Ap     1.375014  
      49App    1.383203   117Ap     1.388899    50App    1.399663  
     118Ap     1.408822    51App    1.482749   119Ap     1.485441  
     120Ap     1.497277    52App    1.499917    53App    1.511853  
     121Ap     1.523967    54App    1.534854    55App    1.555540  
     122Ap     1.558847   123Ap     1.572234    56App    1.605193  
     124Ap     1.609337    57App    1.630777   125Ap     1.653343  
     126Ap     1.657170    58App    1.664524   127Ap     1.670907  
     128Ap     1.680622   129Ap     1.700399   130Ap     1.731439  
      59App    1.731780   131Ap     1.776280   132Ap     1.802927  
      60App    1.805571   133Ap     1.834191    61App    1.864944  
     134Ap     1.865839   135Ap     1.885296    62App    1.885470  
     136Ap     1.902030   137Ap     1.916716    63App    1.924459  
     138Ap     1.935489   139Ap     1.938986   140Ap     1.963417  
     141Ap     1.991327   142Ap     2.049230    64App    2.068049  
     143Ap     2.076345    65App    2.089245    66App    2.103437  
     144Ap     2.113083   145Ap     2.148653    67App    2.173814  
     146Ap     2.176842   147Ap     2.208707    68App    2.220299  
     148Ap     2.230795   149Ap     2.246917   150Ap     2.275880  
      69App    2.279550   151Ap     2.280967   152Ap     2.297861  
      70App    2.317006   153Ap     2.324321   154Ap     2.348999  
     155Ap     2.354216   156Ap     2.400836    71App    2.416260  
      72App    2.447136   157Ap     2.449302   158Ap     2.470768  
     159Ap     2.483368    73App    2.565180   160Ap     2.580405  
     161Ap     2.595153   162Ap     2.646098    74App    2.660937  
     163Ap     2.662039   164Ap     2.711505   165Ap     2.721745  
     166Ap     2.765515    75App    2.781894   167Ap     2.827013  
     168Ap     2.876912   169Ap     2.882663   170Ap     2.922861  
      76App    2.964019   171Ap     2.964388   172Ap     2.992570  
     173Ap     3.040778   174Ap     3.078148    77App    3.127597  
     175Ap     3.160235   176Ap     3.185795    78App    3.261649  
      79App    3.269346    80App    3.289982   177Ap     3.311008  
      81App    3.313952    82App    3.351797    83App    3.394554  
     178Ap     3.427417   179Ap     3.432585   180Ap     3.463470  
      84App    3.475217   181Ap     3.503925   182Ap     3.518871  
      85App    3.608492   183Ap     3.622062    86App    3.633684  
      87App    3.636594   184Ap     3.647745   185Ap     3.669371  
     186Ap     3.687097    88App    3.697770   187Ap     3.700818  
      89App    3.708528   188Ap     3.710126   189Ap     3.735916  
      90App    3.773855    91App    3.787533    92App    3.797451  
     190Ap     3.813918   191Ap     3.844972    93App    3.866741  
     192Ap     3.881862    94App    3.888885   193Ap     3.893277  
      95App    3.898328   194Ap     3.913726    96App    3.926343  
      97App    3.933400   195Ap     3.941070    98App    3.942260  
     196Ap     3.959662   197Ap     3.981533    99App    3.992148  
     198Ap     3.998245   199Ap     4.009573   100App    4.019206  
     200Ap     4.028998   201Ap     4.050545   101App    4.070092  
     102App    4.074827   202Ap     4.076009   203Ap     4.081848  
     204Ap     4.101034   205Ap     4.148914   206Ap     4.195587  
     207Ap     4.199914   208Ap     4.217921   103App    4.249357  
     209Ap     4.261102   210Ap     4.288579   104App    4.290870  
     105App    4.295233   106App    4.296394   211Ap     4.308900  
     212Ap     4.351075   107App    4.383697   213Ap     4.426161  
     214Ap     4.435749   215Ap     4.443666   108App    4.455981  
     109App    4.506207   216Ap     4.507116   217Ap     4.525587  
     218Ap     4.573939   110App    4.591612   219Ap     4.608617  
     111App    4.646864   112App    4.663568   220Ap     4.703612  
     221Ap     4.712599   113App    4.753575   114App    4.766083  
     115App    4.779845   222Ap     4.798431   223Ap     4.829346  
     224Ap     4.839892   116App    4.863532   117App    4.879407  
     225Ap     4.889692   226Ap     4.897537   227Ap     4.926936  
     228Ap     4.966490   229Ap     5.008149   230Ap     5.063091  
     231Ap     5.086383   118App    5.136216   232Ap     5.169647  
     119App    5.211914   233Ap     5.262714   120App    5.265264  
     234Ap     5.317668   121App    5.333629   235Ap     5.366219  
     236Ap     5.380686   237Ap     5.422239   122App    5.422587  
     238Ap     5.430707   239Ap     5.470827   123App    5.573634  
     240Ap     5.576272   241Ap     5.595067   242Ap     5.643772  
     243Ap     5.672235   244Ap     5.806007   245Ap     5.835144  
     124App    5.853903   246Ap     5.922375   247Ap     5.930287  
     248Ap     5.974746   249Ap     5.982651   125App    5.998796  
     250Ap     6.028211   251Ap     6.075270   252Ap     6.221977  
     253Ap     6.290603   126App    6.296538   254Ap     6.323226  
     255Ap     6.351985   256Ap     6.455223   257Ap     6.537952  
     258Ap     6.597188   259Ap     6.807710   127App    6.841600  
     260Ap     7.022241   261Ap     7.268145   128App    7.384065  
     262Ap     7.598265   263Ap     7.647728   129App    7.699693  
     264Ap     8.083706   265Ap     8.100531   266Ap    24.409910  
     267Ap    24.490980   268Ap    24.530940   269Ap    24.579139  
     270Ap    24.649506   271Ap    25.308564   130App   35.642041  
     272Ap    35.773176   273Ap    35.970549   274Ap    44.150464  
     275Ap    46.325732   276Ap   119.133928  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.59488007330242

   => Energetics <=

    Nuclear Repulsion Energy =            433.1371976215248196
    One-Electron Energy =               -1816.2299999552592453
    Two-Electron Energy =                 781.4979222604320057
    Total Energy =                       -601.5948800733024200



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   164.0720      Y:    90.0103      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -174.3241      Y:   -96.0754      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.2522      Y:    -6.0651      Z:     0.0000     Total:    11.9119

  Dipole Moment: [D]
     X:   -26.0584      Y:   -15.4161      Z:     0.0000     Total:    30.2769


*** tstop() called on g5 at Tue Nov 13 10:56:36 2018
Module time:
	user time   =     504.06 seconds =       8.40 minutes
	system time =       6.05 seconds =       0.10 minutes
	total time  =        130 seconds =       2.17 minutes
Total time:
	user time   =    2490.77 seconds =      41.51 minutes
	system time =      28.64 seconds =       0.48 minutes
	total time  =        670 seconds =      11.17 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:56:36 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.5948800733024200 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5571523447320526 [Eh]
	 Opposite-Spin Energy      =      -1.4183230916366156 [Eh]
	 Correlation Energy        =      -1.9754754363686682 [Eh]
	 Total Energy              =    -603.5703555096711170 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1857174482440175 [Eh]
	 SCS Opposite-Spin Energy  =      -1.7019877099639387 [Eh]
	 SCS Correlation Energy    =      -1.8877051582079563 [Eh]
	 SCS Total Energy          =    -603.4825852315103702 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:56:42 2018
Module time:
	user time   =      20.89 seconds =       0.35 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    2511.66 seconds =      41.86 minutes
	system time =      29.29 seconds =       0.49 minutes
	total time  =        676 seconds =      11.27 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.57035550967112)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.772743155434        0.000000000000        0.000000000000
        2     -603.570355509671      127.000170398701      127.000170398701

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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   127.000170
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 Nov 13 10:56:42 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.522926000000     1.991858428704     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14845  B =      0.00750  C =      0.00714 [cm^-1]
  Rotational constants: A =   4450.48362  B =    224.91420  C =    214.09450 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.6460797527E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.92710537865452    3.52927e+02   1.82974e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -32.92359185703543   -3.85851e+02   4.57173e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.60517598528568   -2.19682e+02   5.80303e-02 DIIS
   @DF-RHF iter   3:  -266.77967978590885   -1.41745e+01   5.18917e-02 DIIS
   @DF-RHF iter   4:  -269.19624899224311   -2.41657e+00   5.05985e-02 DIIS
   @DF-RHF iter   5:  -271.17189819273301   -1.97565e+00   5.05873e-02 DIIS
   @DF-RHF iter   6:  -271.14437527426622    2.75229e-02   5.05797e-02 DIIS
   @DF-RHF iter   7:  -284.82846142574618   -1.36841e+01   3.99952e-02 DIIS
   @DF-RHF iter   8:  -290.16648520828068   -5.33802e+00   2.93442e-02 DIIS
   @DF-RHF iter   9:  -293.56655643894572   -3.40007e+00   1.94220e-02 DIIS
   @DF-RHF iter  10:  -296.28193191894849   -2.71538e+00   6.93162e-03 DIIS
   @DF-RHF iter  11:  -296.72974659268681   -4.47815e-01   1.20969e-03 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74342553115025   -1.36789e-02   5.28468e-05 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358571609662   -1.60185e-04   9.02592e-07 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358577086889   -5.47723e-08   3.48189e-10 SOSCF, nmicro = 8
   @DF-RHF iter  15:  -296.74358577086883    5.68434e-14   8.00045e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464659     2Ap    -5.312842     3Ap    -5.312841  
       1App   -5.312839     4Ap    -2.006741     5Ap    -2.006740  
       2App   -2.006735     3App   -2.006731     6Ap    -2.006730  
       7Ap    -0.607692     4App   -0.126086     8Ap    -0.126060  
       9Ap    -0.126043  

    Virtual:                                                              

      10Ap     0.123115    11Ap     0.149018    12Ap     0.163157  
      13Ap     0.167408    14Ap     0.174423     5App    0.180236  
      15Ap     0.201577    16Ap     0.216495    17Ap     0.228725  
       6App    0.236104    18Ap     0.261782    19Ap     0.262430  
       7App    0.267065    20Ap     0.286302     8App    0.292497  
      21Ap     0.296398    22Ap     0.300273    23Ap     0.307587  
      24Ap     0.325567    25Ap     0.330579     9App    0.333038  
      26Ap     0.353521    27Ap     0.356806    10App    0.363052  
      28Ap     0.373489    11App    0.377217    29Ap     0.381078  
      30Ap     0.387903    12App    0.393210    31Ap     0.394282  
      32Ap     0.395290    33Ap     0.404277    34Ap     0.413670  
      13App    0.414801    35Ap     0.421465    36Ap     0.452037  
      14App    0.454021    37Ap     0.462701    15App    0.470331  
      38Ap     0.481181    16App    0.484540    39Ap     0.496366  
      17App    0.498595    40Ap     0.521077    41Ap     0.526731  
      18App    0.538449    42Ap     0.541844    43Ap     0.546230  
      19App    0.551120    20App    0.561389    44Ap     0.565479  
      45Ap     0.570718    46Ap     0.578605    47Ap     0.593593  
      48Ap     0.604003    21App    0.610360    49Ap     0.610702  
      50Ap     0.626004    22App    0.632150    51Ap     0.633995  
      23App    0.636690    52Ap     0.638952    53Ap     0.643588  
      24App    0.646594    54Ap     0.651956    55Ap     0.659989  
      56Ap     0.664425    25App    0.675146    57Ap     0.676727  
      58Ap     0.688971    59Ap     0.705682    26App    0.706242  
      60Ap     0.712234    27App    0.716316    61Ap     0.727627  
      28App    0.736002    62Ap     0.736039    63Ap     0.758182  
      29App    0.760282    64Ap     0.763200    65Ap     0.776108  
      66Ap     0.782304    30App    0.796405    67Ap     0.806447  
      31App    0.817185    32App    0.827630    33App    0.848445  
      68Ap     0.859166    69Ap     0.861534    70Ap     0.873130  
      34App    0.876116    71Ap     0.885084    72Ap     0.893539  
      35App    0.903551    73Ap     0.914757    74Ap     0.926522  
      75Ap     0.946205    76Ap     0.956424    77Ap     0.971000  
      78Ap     0.981654    36App    0.990568    37App    0.998935  
      79Ap     1.021446    80Ap     1.037102    81Ap     1.042313  
      38App    1.061816    82Ap     1.066986    83Ap     1.078223  
      84Ap     1.100191    85Ap     1.104108    86Ap     1.129612  
      87Ap     1.156689    88Ap     1.186274    89Ap     1.197784  
      39App    1.211884    40App    1.214811    90Ap     1.222390  
      91Ap     1.251251    92Ap     1.268192    41App    1.283432  
      93Ap     1.297464    94Ap     1.300426    95Ap     1.321649  
      42App    1.335667    96Ap     1.344974    43App    1.365512  
      97Ap     1.374582    98Ap     1.404054    44App    1.404899  
      45App    1.426345    99Ap     1.438164   100Ap     1.452422  
      46App    1.453283   101Ap     1.462188    47App    1.467448  
      48App    1.475042    49App    1.489186   102Ap     1.500995  
      50App    1.510845   103Ap     1.511422    51App    1.525766  
     104Ap     1.527140    52App    1.545467   105Ap     1.566999  
     106Ap     1.575025   107Ap     1.599239   108Ap     1.609421  
     109Ap     1.632504    53App    1.648037   110Ap     1.657868  
      54App    1.666894   111Ap     1.668316    55App    1.687659  
     112Ap     1.698115   113Ap     1.709657   114Ap     1.730155  
      56App    1.733670   115Ap     1.738432    57App    1.747042  
     116Ap     1.754141    58App    1.770486   117Ap     1.783538  
     118Ap     1.818336   119Ap     1.847480   120Ap     1.877915  
     121Ap     1.911461   122Ap     1.952933    59App    1.956167  
     123Ap     1.969669    60App    1.986510   124Ap     2.001981  
      61App    2.007170    62App    2.024165   125Ap     2.037361  
      63App    2.066504   126Ap     2.075615   127Ap     2.101577  
      64App    2.116276   128Ap     2.116963   129Ap     2.145375  
     130Ap     2.158090   131Ap     2.171586    65App    2.189396  
     132Ap     2.206796   133Ap     2.230797   134Ap     2.264852  
     135Ap     2.282143    66App    2.315188   136Ap     2.315498  
     137Ap     2.334710   138Ap     2.355149   139Ap     2.406403  
     140Ap     2.426248   141Ap     2.448232    67App    2.455659  
     142Ap     2.465672   143Ap     2.511633   144Ap     2.522636  
     145Ap     2.574917   146Ap     2.633516   147Ap     2.715471  
     148Ap     2.737623   149Ap     2.787405    68App    2.851745  
     150Ap     2.867543   151Ap     2.889567   152Ap     2.907892  
     153Ap     2.961077   154Ap     3.064157    69App    3.111470  
     155Ap     3.284682   156Ap     3.326559    70App    3.458840  
     157Ap     3.580601    71App    3.581934    72App    3.599912  
     158Ap     3.607560   159Ap     3.627618   160Ap     3.660260  
      73App    3.696056    74App    3.701658    75App    3.725430  
      76App    3.739365    77App    3.761522   161Ap     3.771163  
      78App    3.782051   162Ap     3.787977    79App    3.796644  
     163Ap     3.824897   164Ap     3.849446   165Ap     3.866340  
      80App    3.867827    81App    3.881676   166Ap     3.897863  
     167Ap     3.920421   168Ap     4.015062   169Ap     4.055900  
      82App    4.073844   170Ap     4.082264   171Ap     4.161144  
      83App    4.161344   172Ap     4.179250    84App    4.202018  
      85App    4.221830   173Ap     4.225345   174Ap     4.239154  
     175Ap     4.242448   176Ap     4.259753    86App    4.263426  
     177Ap     4.266330   178Ap     4.289262    87App    4.313460  
      88App    4.351323   179Ap     4.367974    89App    4.376084  
      90App    4.387716   180Ap     4.394736    91App    4.396426  
      92App    4.407880   181Ap     4.408102   182Ap     4.419826  
     183Ap     4.452025    93App    4.456394   184Ap     4.514127  
     185Ap     4.560135   186Ap     4.598551   187Ap     4.653160  
     188Ap     4.678878   189Ap     4.695278   190Ap     4.714991  
     191Ap     4.736924    94App    4.742916   192Ap     4.754095  
      95App    4.766143   193Ap     4.782434   194Ap     4.799024  
      96App    4.803045    97App    4.819270   195Ap     4.823796  
      98App    4.832523    99App    4.852499   196Ap     4.853308  
     100App    4.863335   101App    4.874735   197Ap     4.875926  
     198Ap     4.886700   102App    4.900768   199Ap     4.928963  
     200Ap     4.944767   103App    4.978110   201Ap     4.991859  
     104App    4.993315   202Ap     5.034886   203Ap     5.050217  
     105App    5.058212   204Ap     5.064742   205Ap     5.094999  
     106App    5.098901   206Ap     5.113672   107App    5.127435  
     207Ap     5.165984   108App    5.170882   109App    5.184172  
     208Ap     5.185697   209Ap     5.206951   210Ap     5.224923  
     110App    5.236165   111App    5.254592   211Ap     5.305061  
     212Ap     5.322031   213Ap     5.344934   214Ap     5.382715  
     112App    5.394068   113App    5.422955   114App    5.512410  
     115App    5.536200   116App    5.561353   215Ap     5.573761  
     216Ap     5.636058   217Ap     5.646181   218Ap     5.678445  
     117App    5.803780   118App    5.829894   219Ap     5.833163  
     220Ap     5.907368   119App    5.936971   221Ap     5.939963  
     222Ap     6.007660   120App    6.021534   121App    6.052211  
     122App    6.140184   223Ap     6.169438   224Ap     6.176752  
     225Ap     6.265991   226Ap     6.355639   227Ap     6.369258  
     123App    6.391177   228Ap     6.483737   229Ap     6.502888  
     230Ap     6.558123   231Ap     6.598658   124App    6.698524  
     232Ap     6.727967   233Ap     6.829116   234Ap     6.909523  
     235Ap     7.023745   125App    7.075130   236Ap     7.143278  
     237Ap     7.211785   238Ap     7.235307   239Ap     7.269111  
     240Ap     7.342897   241Ap     7.413411   242Ap     7.605427  
     243Ap     7.677734   244Ap     7.813250   126App    7.817764  
     245Ap     7.839295   246Ap     7.889485   247Ap     7.893955  
     248Ap     8.018995   249Ap     8.098179   250Ap     8.247080  
     251Ap     8.325855   252Ap     8.372516   253Ap     8.577550  
     127App    9.444602   254Ap     9.831950   128App    9.847615  
     255Ap    10.021824   256Ap    10.075594   129App   10.126382  
     257Ap    10.558987   258Ap    10.775934   259Ap    10.957006  
     260Ap    11.053177   261Ap    11.070853   262Ap    11.134869  
     263Ap    11.559865   264Ap    12.115057   265Ap    19.853488  
     130App   35.529879   266Ap    35.652770   267Ap    35.844889  
     268Ap    44.022987   269Ap    66.807353   270Ap    66.892375  
     271Ap    66.929315   272Ap    67.040176   273Ap    67.072802  
     274Ap    67.773887   275Ap   119.023024   276Ap   127.485465  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358577086883

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6416927074951673
    Two-Electron Energy =                 227.8981069366263341
    Total Energy =                       -296.7435857708688332



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   166.4341      Y:    94.1017      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -173.0909      Y:   -97.8643      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.6567      Y:    -3.7626      Z:     0.0000     Total:     7.6465

  Dipole Moment: [D]
     X:   -16.9197      Y:    -9.5637      Z:     0.0000     Total:    19.4355


*** tstop() called on g5 at Tue Nov 13 10:57:33 2018
Module time:
	user time   =     190.44 seconds =       3.17 minutes
	system time =       1.25 seconds =       0.02 minutes
	total time  =         51 seconds =       0.85 minutes
Total time:
	user time   =    2702.81 seconds =      45.05 minutes
	system time =      30.56 seconds =       0.51 minutes
	total time  =        727 seconds =      12.12 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:57:33 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435857708688332 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2133489612818026 [Eh]
	 Opposite-Spin Energy      =      -0.3855102007979915 [Eh]
	 Correlation Energy        =      -0.5988591620797941 [Eh]
	 Total Energy              =    -297.3424449329486379 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0711163204272675 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4626122409575897 [Eh]
	 SCS Correlation Energy    =      -0.5337285613848572 [Eh]
	 SCS Total Energy          =    -297.2773143322536953 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:57:37 2018
Module time:
	user time   =      13.81 seconds =       0.23 minutes
	system time =       0.40 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2716.63 seconds =      45.28 minutes
	system time =      30.96 seconds =       0.52 minutes
	total time  =        731 seconds =      12.18 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34244493294864)

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


*** tstart() called on g5
*** at Tue Nov 13 10:57:37 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.522926000000     1.991858428704     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14845  B =      0.00750  C =      0.00714 [cm^-1]
  Rotational constants: A =   4450.48362  B =    224.91420  C =    214.09450 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.6460797527E-07.
  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:  -311.02530970398357   -3.11025e+02   3.03592e-02 
   @DF-RHF iter   1:  -304.81834032176170    6.20697e+00   4.29318e-03 
   @DF-RHF iter   2:  -305.00068518299418   -1.82345e-01   2.94294e-03 DIIS
   @DF-RHF iter   3:  -305.08200674448682   -8.13216e-02   8.15195e-04 DIIS
   @DF-RHF iter   4:  -305.09094607905058   -8.93933e-03   2.02675e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09179537622998   -8.49297e-04   1.03490e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09179539658146   -2.03515e-08   1.01879e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09179539658123    2.27374e-13   4.39266e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.286119     2Ap   -11.109904     3Ap   -11.081095  
       4Ap   -11.081012     5Ap   -11.054368     6Ap   -11.044453  
       7Ap   -11.044278     8Ap    -1.105420     9Ap    -0.946440  
      10Ap    -0.830642    11Ap    -0.792528    12Ap    -0.642477  
      13Ap    -0.617502    14Ap    -0.508880    15Ap    -0.456680  
      16Ap    -0.448732    17Ap    -0.405462    18Ap    -0.386683  
       1App   -0.343763    19Ap    -0.333595    20Ap    -0.322836  
       2App   -0.265084    21Ap    -0.196597     3App   -0.170780  
       4App   -0.089080  

    Virtual:                                                              

      22Ap     0.121956    23Ap     0.140535     5App    0.148323  
      24Ap     0.184262    25Ap     0.195491    26Ap     0.200697  
      27Ap     0.219726    28Ap     0.234732    29Ap     0.260177  
      30Ap     0.267658     6App    0.276718    31Ap     0.277095  
       7App    0.286227    32Ap     0.302162    33Ap     0.304434  
       8App    0.310885     9App    0.317778    34Ap     0.322476  
      10App    0.324371    35Ap     0.325618    11App    0.336069  
      36Ap     0.339854    12App    0.357746    37Ap     0.362378  
      38Ap     0.380217    39Ap     0.389861    40Ap     0.393835  
      41Ap     0.404657    13App    0.415029    42Ap     0.416347  
      43Ap     0.434571    14App    0.435397    15App    0.437548  
      44Ap     0.438092    45Ap     0.448386    46Ap     0.456905  
      47Ap     0.465798    48Ap     0.477587    16App    0.478825  
      49Ap     0.498617    50Ap     0.504318    51Ap     0.512274  
      52Ap     0.528836    53Ap     0.539664    54Ap     0.543036  
      17App    0.543607    18App    0.549198    19App    0.559004  
      55Ap     0.563119    20App    0.566730    56Ap     0.572833  
      21App    0.580379    57Ap     0.590171    58Ap     0.600310  
      22App    0.609261    59Ap     0.609514    23App    0.618898  
      24App    0.627360    60Ap     0.627619    61Ap     0.631965  
      62Ap     0.645028    25App    0.654509    63Ap     0.661487  
      64Ap     0.669936    65Ap     0.682736    66Ap     0.688701  
      67Ap     0.695466    68Ap     0.697460    26App    0.703494  
      69Ap     0.709628    27App    0.719301    70Ap     0.728836  
      71Ap     0.735012    72Ap     0.743130    73Ap     0.755694  
      28App    0.756753    74Ap     0.761874    29App    0.769106  
      75Ap     0.775317    30App    0.806852    76Ap     0.827735  
      31App    0.828725    77Ap     0.833934    32App    0.836561  
      33App    0.843860    78Ap     0.856473    79Ap     0.878721  
      34App    0.886033    80Ap     0.897262    81Ap     0.913924  
      35App    0.923426    82Ap     0.923627    83Ap     0.930001  
      84Ap     0.935049    36App    0.942722    85Ap     0.942748  
      86Ap     0.961897    87Ap     0.968733    88Ap     0.978573  
      37App    0.989752    89Ap     0.992189    38App    0.998882  
      90Ap     1.010489    91Ap     1.013371    92Ap     1.028829  
      93Ap     1.037757    39App    1.044033    94Ap     1.045413  
      95Ap     1.052985    96Ap     1.063223    97Ap     1.078571  
      98Ap     1.084117    40App    1.090165    41App    1.092403  
      99Ap     1.105429   100Ap     1.128948   101Ap     1.131158  
     102Ap     1.141621   103Ap     1.169972    42App    1.171554  
     104Ap     1.175848   105Ap     1.209076   106Ap     1.224482  
      43App    1.234853    44App    1.244983   107Ap     1.254948  
      45App    1.274038   108Ap     1.283409   109Ap     1.299074  
     110Ap     1.303270    46App    1.311833   111Ap     1.328793  
      47App    1.348536   112Ap     1.406909    48App    1.407287  
      49App    1.425694    50App    1.443045   113Ap     1.452936  
     114Ap     1.489128    51App    1.523430   115Ap     1.528540  
      52App    1.548155   116Ap     1.571986   117Ap     1.576380  
     118Ap     1.593196   119Ap     1.622748   120Ap     1.643722  
      53App    1.650912   121Ap     1.661711   122Ap     1.725241  
      54App    1.727319   123Ap     1.737509    55App    1.784549  
     124Ap     1.791178   125Ap     1.799498   126Ap     1.817167  
      56App    1.831700   127Ap     1.843163   128Ap     1.853800  
     129Ap     1.864713   130Ap     1.883195   131Ap     1.920367  
      57App    1.987065   132Ap     1.990553    58App    2.004590  
     133Ap     2.007131    59App    2.025529   134Ap     2.067133  
     135Ap     2.106653   136Ap     2.131837    60App    2.151067  
      61App    2.167962   137Ap     2.170068    62App    2.195387  
     138Ap     2.195919   139Ap     2.200086   140Ap     2.217172  
     141Ap     2.227289    63App    2.234060   142Ap     2.239650  
      64App    2.242032   143Ap     2.260331   144Ap     2.269955  
     145Ap     2.306107    65App    2.326320    66App    2.337910  
     146Ap     2.342583    67App    2.371307   147Ap     2.378018  
     148Ap     2.385969   149Ap     2.450752   150Ap     2.476968  
      68App    2.496493    69App    2.516604   151Ap     2.523620  
     152Ap     2.532428   153Ap     2.541672    70App    2.560335  
     154Ap     2.562007   155Ap     2.575081    71App    2.596578  
     156Ap     2.633713   157Ap     2.654209   158Ap     2.673707  
     159Ap     2.705495    72App    2.706867   160Ap     2.741571  
     161Ap     2.761702   162Ap     2.812379   163Ap     2.820101  
     164Ap     2.885594    73App    2.887396   165Ap     2.916352  
     166Ap     2.919953   167Ap     2.972550   168Ap     3.027236  
      74App    3.049129   169Ap     3.115845   170Ap     3.161375  
      75App    3.182564    76App    3.190994    77App    3.210905  
      78App    3.235610   171Ap     3.269409    79App    3.273808  
      80App    3.316500   172Ap     3.352304   173Ap     3.354527  
      81App    3.398841   174Ap     3.402448   175Ap     3.423963  
     176Ap     3.435630    82App    3.531509    83App    3.555465  
      84App    3.556695   177Ap     3.565277   178Ap     3.569945  
     179Ap     3.588376   180Ap     3.610290    85App    3.623007  
     181Ap     3.623156    86App    3.627002   182Ap     3.635354  
     183Ap     3.668172    87App    3.697816    88App    3.708484  
      89App    3.722987   184Ap     3.739100   185Ap     3.769135  
      90App    3.803203   186Ap     3.818238   187Ap     3.843869  
      91App    3.847411    92App    3.858557   188Ap     3.882112  
      93App    3.905540   189Ap     3.914093   190Ap     3.921974  
      94App    3.928902   191Ap     3.945618   192Ap     3.969213  
      95App    3.988606   193Ap     3.991803    96App    3.995674  
     194Ap     4.001973   195Ap     4.018633   196Ap     4.095718  
     197Ap     4.118280   198Ap     4.133209    97App    4.167086  
     199Ap     4.168519   200Ap     4.192219    98App    4.211264  
      99App    4.216104   100App    4.218878   201Ap     4.228722  
     202Ap     4.270460   101App    4.302915   203Ap     4.342381  
     204Ap     4.348843   205Ap     4.355914   102App    4.373392  
     206Ap     4.424693   103App    4.430625   207Ap     4.444426  
     208Ap     4.488833   104App    4.509609   209Ap     4.525203  
     105App    4.571039   106App    4.574973   210Ap     4.620120  
     211Ap     4.625332   212Ap     4.655648   107App    4.674812  
     108App    4.685462   109App    4.699536   213Ap     4.717405  
     214Ap     4.745951   215Ap     4.758998   110App    4.782218  
     111App    4.799272   216Ap     4.813465   217Ap     4.820731  
     218Ap     4.849791   219Ap     4.885819   220Ap     4.917523  
     221Ap     4.982359   222Ap     5.000685   112App    5.056581  
     223Ap     5.091900   113App    5.134097   114App    5.185770  
     224Ap     5.185917   225Ap     5.237639   115App    5.253257  
     226Ap     5.301940   227Ap     5.316922   116App    5.341332  
     228Ap     5.341469   229Ap     5.363925   230Ap     5.483246  
     117App    5.490211   231Ap     5.516526   232Ap     5.559429  
     233Ap     5.590045   234Ap     5.723670   235Ap     5.753134  
     118App    5.776583   236Ap     5.845935   237Ap     5.851934  
     238Ap     5.894224   239Ap     5.903910   119App    5.927323  
     240Ap     5.950764   241Ap     5.990629   242Ap     6.133718  
     243Ap     6.210646   120App    6.232499   244Ap     6.240320  
     245Ap     6.271142   246Ap     6.376281   247Ap     6.461428  
     248Ap     6.517012   249Ap     6.724894   121App    6.772026  
     250Ap     6.948442   251Ap     7.195409   122App    7.315753  
     252Ap     7.522863   253Ap     7.548203   123App    7.630520  
     254Ap     7.996291   255Ap     8.033448   124App   10.348483  
     125App   10.382443   256Ap    10.392348   126App   10.399055  
     257Ap    10.423422   127App   10.442539   258Ap    10.451971  
     259Ap    10.488763   260Ap    10.568815   261Ap    10.860875  
     128App   12.875392   262Ap    12.906397   129App   12.921913  
     263Ap    13.002179   264Ap    13.035643   265Ap    17.479895  
     266Ap    24.330584   267Ap    24.409547   268Ap    24.451133  
     269Ap    24.498950   270Ap    24.567952   271Ap    25.228321  
     272Ap    46.246903   130App   84.346921   273Ap    84.491325  
     274Ap    84.716844   275Ap    88.723446   276Ap   289.434451  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09179539658123

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1773311999546650
    Two-Electron Energy =                 371.0242550546364555
    Total Energy =                       -305.0917953965812330



Properties 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:    -2.0320      Y:     0.0114      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0320      Y:     0.0114      Z:     0.0000     Total:     2.0320

  Dipole Moment: [D]
     X:    -5.1648      Y:     0.0290      Z:     0.0000     Total:     5.1649


*** tstop() called on g5 at Tue Nov 13 10:58:25 2018
Module time:
	user time   =     180.20 seconds =       3.00 minutes
	system time =       1.69 seconds =       0.03 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =    2896.86 seconds =      48.28 minutes
	system time =      32.66 seconds =       0.54 minutes
	total time  =        779 seconds =      12.98 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:58:25 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0917953965812330 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264754478103421 [Eh]
	 Opposite-Spin Energy      =      -1.0116974023254353 [Eh]
	 Correlation Energy        =      -1.3381728501357775 [Eh]
	 Total Energy              =    -306.4299682467170101 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088251492701140 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2140368827905224 [Eh]
	 SCS Correlation Energy    =      -1.3228620320606364 [Eh]
	 SCS Total Energy          =    -306.4146574286418740 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:58:29 2018
Module time:
	user time   =      16.66 seconds =       0.28 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2913.52 seconds =      48.56 minutes
	system time =      33.20 seconds =       0.55 minutes
	total time  =        783 seconds =      13.05 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.42996824671701)

   ==> 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 Nov 13 10:58:29 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.522926000000     1.991858428704     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14845  B =      0.00750  C =      0.00714 [cm^-1]
  Rotational constants: A =   4450.48362  B =    224.91420  C =    214.09450 [MHz]
  Nuclear repulsion =  428.544448684450629

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.6460797527E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    30.54462669896776    3.05446e+01   1.82938e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -377.12460379418616   -4.07669e+02   7.71520e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -96.70165895273722    2.80423e+02   1.05669e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -582.82588794408070   -4.86124e+02   3.84014e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -496.53956318965356    8.62863e+01   6.44047e-02 DIIS
   @DF-RHF iter   5:  -600.10619924157504   -1.03567e+02   1.18030e-02 DIIS
   @DF-RHF iter   6:  -601.19877736828460   -1.09258e+00   5.96725e-03 DIIS
   @DF-RHF iter   7:  -601.57845024084293   -3.79673e-01   1.64340e-03 SOSCF, nmicro = 12
   @DF-RHF iter   8:  -601.61631926502309   -3.78690e-02   5.46237e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.61642352175272   -1.04257e-04   2.41077e-07 SOSCF, nmicro = 14
   @DF-RHF iter  10:  -601.61642352401361   -2.26089e-09   2.57784e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.188051     2Ap   -11.017704     3Ap   -10.996447  
       4Ap   -10.989895     5Ap   -10.970548     6Ap   -10.958599  
       7Ap   -10.946631     8Ap    -7.344806     9Ap    -5.195436  
       1App   -5.191516    10Ap    -5.191343    11Ap    -1.890361  
       2App   -1.888361    12Ap    -1.888180    13Ap    -1.884287  
       3App   -1.884256    14Ap    -1.024551    15Ap    -0.859588  
      16Ap    -0.741832    17Ap    -0.706123    18Ap    -0.556843  
      19Ap    -0.534998    20Ap    -0.490808    21Ap    -0.423301  
      22Ap    -0.366329    23Ap    -0.359607    24Ap    -0.317202  
      25Ap    -0.305854     4App   -0.256344    26Ap    -0.249571  
      27Ap    -0.233939     5App   -0.182177    28Ap    -0.131624  
       6App   -0.081985     7App   -0.012811    29Ap    -0.001663  
       8App    0.011202    30Ap     0.090072  

    Virtual:                                                              

      31Ap     0.248010    32Ap     0.253034    33Ap     0.258892  
      34Ap     0.269543     9App    0.271223    35Ap     0.286002  
      36Ap     0.305997    37Ap     0.328959    38Ap     0.352136  
      10App    0.364788    39Ap     0.372100    11App    0.380638  
      12App    0.393705    40Ap     0.395647    41Ap     0.401286  
      13App    0.406368    42Ap     0.417402    14App    0.434315  
      43Ap     0.437187    44Ap     0.461457    15App    0.463539  
      45Ap     0.470111    46Ap     0.481934    47Ap     0.489081  
      48Ap     0.499061    49Ap     0.502591    50Ap     0.505691  
      51Ap     0.509632    16App    0.509884    17App    0.513655  
      18App    0.524890    52Ap     0.528113    53Ap     0.540458  
      54Ap     0.549588    55Ap     0.562377    56Ap     0.567785  
      19App    0.572719    57Ap     0.579920    58Ap     0.591377  
      59Ap     0.615793    20App    0.619272    60Ap     0.625585  
      21App    0.629231    61Ap     0.632588    22App    0.634770  
      23App    0.647838    62Ap     0.648820    24App    0.656393  
      63Ap     0.665702    64Ap     0.667707    25App    0.680104  
      65Ap     0.681652    66Ap     0.697344    26App    0.705630  
      27App    0.712681    67Ap     0.714236    68Ap     0.728830  
      28App    0.729219    69Ap     0.737238    70Ap     0.744588  
      29App    0.747866    71Ap     0.753973    72Ap     0.764666  
      73Ap     0.771578    74Ap     0.776001    75Ap     0.781022  
      30App    0.783257    76Ap     0.786336    31App    0.794508  
      77Ap     0.807662    78Ap     0.809911    79Ap     0.814855  
      80Ap     0.829858    32App    0.837500    81Ap     0.842130  
      33App    0.847352    82Ap     0.856761    34App    0.869840  
      83Ap     0.874831    35App    0.889159    84Ap     0.894355  
      36App    0.903083    85Ap     0.914580    86Ap     0.937840  
      37App    0.947120    87Ap     0.962881    38App    0.974525  
      88Ap     0.978068    89Ap     0.991453    90Ap     1.012358  
      91Ap     1.014937    39App    1.015770    92Ap     1.020452  
      93Ap     1.029983    94Ap     1.055081    95Ap     1.062055  
      40App    1.075431    41App    1.078058    96Ap     1.085420  
      97Ap     1.088025    98Ap     1.096219    99Ap     1.112967  
      42App    1.114944   100Ap     1.119772   101Ap     1.126561  
     102Ap     1.135364   103Ap     1.139463    43App    1.140360  
     104Ap     1.158471   105Ap     1.173045    44App    1.177952  
     106Ap     1.184710   107Ap     1.217050   108Ap     1.224167  
     109Ap     1.233214   110Ap     1.250787    45App    1.255392  
     111Ap     1.278056   112Ap     1.292022    46App    1.316870  
      47App    1.328615   113Ap     1.328766   114Ap     1.367477  
      48App    1.367691   115Ap     1.377320   116Ap     1.384354  
      49App    1.392030   117Ap     1.393745   118Ap     1.413554  
      50App    1.413786   119Ap     1.485253    51App    1.491056  
     120Ap     1.506956    52App    1.508420   121Ap     1.516259  
      53App    1.517433    54App    1.541849    55App    1.564792  
     122Ap     1.565032   123Ap     1.584876    56App    1.613794  
     124Ap     1.615286    57App    1.638115   125Ap     1.659278  
     126Ap     1.663676    58App    1.672433   127Ap     1.678381  
     128Ap     1.689156   129Ap     1.707420   130Ap     1.734155  
      59App    1.739749   131Ap     1.785400   132Ap     1.808934  
      60App    1.813251   133Ap     1.855225    61App    1.873364  
     134Ap     1.875034    62App    1.888032   135Ap     1.896223  
     136Ap     1.907691   137Ap     1.925852    63App    1.930971  
     138Ap     1.943261   139Ap     1.945767   140Ap     1.970029  
     141Ap     1.996866   142Ap     2.055137    64App    2.078135  
     143Ap     2.083222    65App    2.097280    66App    2.112657  
     144Ap     2.119069   145Ap     2.156012    67App    2.182742  
     146Ap     2.186332   147Ap     2.216202    68App    2.229532  
     148Ap     2.238677   149Ap     2.252287   150Ap     2.279122  
     151Ap     2.287316    69App    2.288240   152Ap     2.317996  
      70App    2.325491   153Ap     2.336629   154Ap     2.350906  
     155Ap     2.361796   156Ap     2.408985    71App    2.425562  
      72App    2.455779   157Ap     2.456340   158Ap     2.465458  
     159Ap     2.486648    73App    2.581396   160Ap     2.586815  
     161Ap     2.597967   162Ap     2.654206   163Ap     2.660363  
      74App    2.675111   164Ap     2.715150   165Ap     2.727055  
     166Ap     2.771113    75App    2.793300   167Ap     2.836189  
     168Ap     2.881954   169Ap     2.891803   170Ap     2.921969  
     171Ap     2.971887    76App    2.972147   172Ap     3.000096  
     173Ap     3.048074   174Ap     3.092715    77App    3.136796  
     175Ap     3.164848   176Ap     3.193482    78App    3.270713  
      79App    3.277968    80App    3.298831   177Ap     3.319664  
      81App    3.322214    82App    3.360192    83App    3.403413  
     178Ap     3.435022   179Ap     3.440252   180Ap     3.468742  
      84App    3.486168   181Ap     3.511387   182Ap     3.526652  
      85App    3.617044   183Ap     3.632140    86App    3.641899  
      87App    3.645419   184Ap     3.656945   185Ap     3.677805  
     186Ap     3.698318   187Ap     3.709102    88App    3.710496  
      89App    3.717202   188Ap     3.720137   189Ap     3.743614  
      90App    3.781650    91App    3.796218    92App    3.804461  
     190Ap     3.823250   191Ap     3.853627    93App    3.878128  
      94App    3.897787   192Ap     3.897938   193Ap     3.902036  
      95App    3.909125   194Ap     3.923735    96App    3.935599  
      97App    3.945162   195Ap     3.946107    98App    3.947767  
     196Ap     3.970458   197Ap     3.995173    99App    4.001154  
     198Ap     4.001416   199Ap     4.018593   100App    4.025180  
     200Ap     4.036265   201Ap     4.059569   101App    4.080292  
     102App    4.084340   202Ap     4.085643   203Ap     4.087558  
     204Ap     4.108714   205Ap     4.150236   206Ap     4.198634  
     207Ap     4.209442   208Ap     4.226459   209Ap     4.254068  
     103App    4.257436   210Ap     4.287900   104App    4.299432  
     105App    4.303901   106App    4.306518   211Ap     4.314413  
     212Ap     4.358168   107App    4.392118   213Ap     4.435129  
     214Ap     4.441397   215Ap     4.447416   108App    4.464298  
     109App    4.514115   216Ap     4.516269   217Ap     4.535509  
     218Ap     4.580714   110App    4.599193   219Ap     4.614981  
     111App    4.655641   112App    4.671715   220Ap     4.712856  
     221Ap     4.720771   113App    4.762270   114App    4.774111  
     115App    4.789107   222Ap     4.806351   223Ap     4.835042  
     224Ap     4.848105   116App    4.872211   117App    4.887893  
     225Ap     4.897899   226Ap     4.905615   227Ap     4.935721  
     228Ap     4.974058   229Ap     5.012120   230Ap     5.070592  
     231Ap     5.091876   118App    5.144850   232Ap     5.177863  
     119App    5.219811   233Ap     5.269973   120App    5.274094  
     234Ap     5.325387   121App    5.341859   235Ap     5.361991  
     236Ap     5.388692   237Ap     5.430241   122App    5.431388  
     238Ap     5.434946   239Ap     5.469531   240Ap     5.580907  
     123App    5.581868   241Ap     5.607205   242Ap     5.649592  
     243Ap     5.679466   244Ap     5.814016   245Ap     5.843611  
     124App    5.862897   246Ap     5.930094   247Ap     5.939509  
     248Ap     5.982259   249Ap     5.992404   125App    6.009141  
     250Ap     6.037317   251Ap     6.081446   252Ap     6.226538  
     253Ap     6.299311   126App    6.314289   254Ap     6.332690  
     255Ap     6.359255   256Ap     6.464219   257Ap     6.546975  
     258Ap     6.604572   259Ap     6.814707   127App    6.859418  
     260Ap     7.033417   261Ap     7.283226   128App    7.401522  
     262Ap     7.611940   263Ap     7.640706   129App    7.719066  
     264Ap     8.084364   265Ap     8.119924   266Ap    24.418151  
     267Ap    24.498828   268Ap    24.539810   269Ap    24.587835  
     270Ap    24.658410   271Ap    25.316909   130App   35.651261  
     272Ap    35.774138   273Ap    35.964125   274Ap    44.143597  
     275Ap    46.343633   276Ap   119.143995  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.61642352401361

   => Energetics <=

    Nuclear Repulsion Energy =            428.5444486844506287
    One-Electron Energy =               -1807.9971524898851385
    Two-Electron Energy =                 777.8362802814209545
    Total Energy =                       -601.6164235240136122



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   166.4341      Y:    94.1017      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -176.0971      Y:   -99.6207      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.6629      Y:    -5.5190      Z:     0.0000     Total:    11.1280

  Dipole Moment: [D]
     X:   -24.5607      Y:   -14.0280      Z:     0.0000     Total:    28.2845


*** tstop() called on g5 at Tue Nov 13 10:59:31 2018
Module time:
	user time   =     234.14 seconds =       3.90 minutes
	system time =       2.75 seconds =       0.05 minutes
	total time  =         62 seconds =       1.03 minutes
Total time:
	user time   =    3147.70 seconds =      52.46 minutes
	system time =      35.95 seconds =       0.60 minutes
	total time  =        845 seconds =      14.08 minutes

*** tstart() called on g5
*** at Tue Nov 13 10:59:31 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.6164235240136122 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5549462076102692 [Eh]
	 Opposite-Spin Energy      =      -1.4145072663942961 [Eh]
	 Correlation Energy        =      -1.9694534740045655 [Eh]
	 Total Energy              =    -603.5858769980181933 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1849820692034231 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6974087196731553 [Eh]
	 SCS Correlation Energy    =      -1.8823907888765783 [Eh]
	 SCS Total Energy          =    -603.4988143128902038 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 10:59:37 2018
Module time:
	user time   =      20.40 seconds =       0.34 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    3168.10 seconds =      52.80 minutes
	system time =      36.59 seconds =       0.61 minutes
	total time  =        851 seconds =      14.18 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.58587699801819)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.772413179666        0.000000000000        0.000000000000
        2     -603.585876998018      117.053226077468      117.053226077468

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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   117.053226
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 Nov 13 10:59:37 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.572926000000     2.078460969083     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14702  B =      0.00722  C =      0.00688 [cm^-1]
  Rotational constants: A =   4407.68798  B =    216.37693  C =    206.25186 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.7000006691E-07.
  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:   353.03227533924201    3.53032e+02   1.81937e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -32.52915796029292   -3.85561e+02   4.51728e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.62417958206123   -2.20095e+02   5.79295e-02 DIIS
   @DF-RHF iter   3:  -266.56359914463656   -1.39394e+01   5.19784e-02 DIIS
   @DF-RHF iter   4:  -268.89912717475084   -2.33553e+00   5.07496e-02 DIIS
   @DF-RHF iter   5:  -270.60343588208320   -1.70431e+00   5.07462e-02 DIIS
   @DF-RHF iter   6:  -270.47266874781576    1.30767e-01   5.07010e-02 DIIS
   @DF-RHF iter   7:  -286.71127870241378   -1.62386e+01   3.74847e-02 DIIS
   @DF-RHF iter   8:  -290.73468509726098   -4.02341e+00   2.77606e-02 DIIS
   @DF-RHF iter   9:  -293.96841098741919   -3.23373e+00   1.80654e-02 DIIS
   @DF-RHF iter  10:  -296.48869736396153   -2.52029e+00   5.10218e-03 DIIS
   @DF-RHF iter  11:  -296.72668363632670   -2.37986e-01   1.52959e-03 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74345462210380   -1.67710e-02   4.86362e-05 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358420903582   -1.29587e-04   7.17894e-07 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358424232344   -3.32876e-08   2.10221e-10 SOSCF, nmicro = 8
   @DF-RHF iter  15:  -296.74358424232372   -2.84217e-13   8.48342e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464654     2Ap    -5.312837     3Ap    -5.312836  
       1App   -5.312834     4Ap    -2.006736     5Ap    -2.006735  
       2App   -2.006731     3App   -2.006726     6Ap    -2.006725  
       7Ap    -0.607690     4App   -0.126085     8Ap    -0.126059  
       9Ap    -0.126040  

    Virtual:                                                              

      10Ap     0.122299    11Ap     0.148463    12Ap     0.163172  
      13Ap     0.167160    14Ap     0.174586     5App    0.180879  
      15Ap     0.200531    16Ap     0.215364    17Ap     0.227639  
       6App    0.234349    18Ap     0.259752    19Ap     0.261017  
       7App    0.265768    20Ap     0.284879     8App    0.291339  
      21Ap     0.295595    22Ap     0.299153    23Ap     0.306386  
      24Ap     0.324615    25Ap     0.330048     9App    0.332557  
      26Ap     0.350362    27Ap     0.356313    10App    0.361667  
      28Ap     0.372379    11App    0.375480    29Ap     0.380438  
      30Ap     0.386468    31Ap     0.390965    12App    0.391438  
      32Ap     0.393700    33Ap     0.404486    34Ap     0.409239  
      13App    0.414533    35Ap     0.418412    36Ap     0.449000  
      14App    0.452056    37Ap     0.461498    15App    0.468518  
      38Ap     0.479889    16App    0.483556    39Ap     0.494692  
      17App    0.497366    40Ap     0.519640    41Ap     0.521795  
      18App    0.535847    42Ap     0.541304    43Ap     0.544924  
      19App    0.550484    44Ap     0.559259    20App    0.559890  
      45Ap     0.569271    46Ap     0.571735    47Ap     0.583441  
      48Ap     0.592930    49Ap     0.606255    21App    0.607964  
      50Ap     0.615865    22App    0.631277    51Ap     0.631861  
      23App    0.635768    52Ap     0.640391    53Ap     0.643076  
      24App    0.646189    54Ap     0.650878    55Ap     0.652767  
      56Ap     0.664559    57Ap     0.670779    25App    0.673537  
      58Ap     0.681810    59Ap     0.701198    26App    0.703239  
      60Ap     0.710440    61Ap     0.712696    27App    0.714104  
      62Ap     0.726250    28App    0.732092    63Ap     0.755976  
      29App    0.759116    64Ap     0.760559    65Ap     0.773784  
      66Ap     0.781313    30App    0.791931    67Ap     0.800884  
      31App    0.813040    32App    0.825544    68Ap     0.840816  
      33App    0.847169    69Ap     0.859722    70Ap     0.871310  
      34App    0.874065    71Ap     0.882694    72Ap     0.890888  
      73Ap     0.895329    35App    0.900703    74Ap     0.918317  
      75Ap     0.940238    76Ap     0.955350    77Ap     0.964692  
      78Ap     0.984471    36App    0.986003    37App    0.992693  
      79Ap     1.018888    80Ap     1.026242    81Ap     1.041618  
      82Ap     1.057536    38App    1.057636    83Ap     1.073703  
      84Ap     1.092618    85Ap     1.097402    86Ap     1.117368  
      87Ap     1.156033    88Ap     1.172632    89Ap     1.181491  
      90Ap     1.195624    39App    1.209456    40App    1.212918  
      91Ap     1.235109    92Ap     1.252379    41App    1.281031  
      93Ap     1.293905    94Ap     1.296529    95Ap     1.312004  
      42App    1.333270    96Ap     1.340058    43App    1.364111  
      97Ap     1.373311    98Ap     1.401364    44App    1.402144  
      45App    1.420887    99Ap     1.434446   100Ap     1.449250  
      46App    1.451124   101Ap     1.458723    47App    1.464325  
      48App    1.472079    49App    1.484737   102Ap     1.498464  
     103Ap     1.507700    50App    1.508477    51App    1.516525  
     104Ap     1.525784   105Ap     1.528205    52App    1.544171  
     106Ap     1.572256   107Ap     1.587526   108Ap     1.604850  
     109Ap     1.628710    53App    1.645467   110Ap     1.649490  
      54App    1.663838   111Ap     1.679955    55App    1.686092  
     112Ap     1.695817   113Ap     1.704037   114Ap     1.725971  
      56App    1.730404   115Ap     1.731800    57App    1.741657  
     116Ap     1.752685    58App    1.764285   117Ap     1.780687  
     118Ap     1.817146   119Ap     1.842033   120Ap     1.874367  
     121Ap     1.904397   122Ap     1.939029    59App    1.951916  
     123Ap     1.960209    60App    1.983776   124Ap     1.991411  
      61App    2.005462    62App    2.021704   125Ap     2.036694  
      63App    2.062782   126Ap     2.068560   127Ap     2.096382  
      64App    2.112612   128Ap     2.115493   129Ap     2.137027  
     130Ap     2.153406   131Ap     2.169257    65App    2.187077  
     132Ap     2.201232   133Ap     2.220798   134Ap     2.257614  
     135Ap     2.274210   136Ap     2.304868    66App    2.310923  
     137Ap     2.321918   138Ap     2.345231   139Ap     2.398775  
     140Ap     2.419633   141Ap     2.441940    67App    2.453404  
     142Ap     2.462563   143Ap     2.511143   144Ap     2.517336  
     145Ap     2.577878   146Ap     2.631805   147Ap     2.712572  
     148Ap     2.733744   149Ap     2.774158    68App    2.852295  
     150Ap     2.860289   151Ap     2.884060   152Ap     2.906855  
     153Ap     2.959760   154Ap     3.056741    69App    3.109368  
     155Ap     3.267580   156Ap     3.324999    70App    3.456663  
     157Ap     3.575748    71App    3.579911    72App    3.598016  
     158Ap     3.604692   159Ap     3.622262   160Ap     3.662887  
      73App    3.693692    74App    3.700056    75App    3.723509  
      76App    3.737422    77App    3.759365   161Ap     3.769096  
      78App    3.780103   162Ap     3.785822    79App    3.793693  
     163Ap     3.817347   164Ap     3.848051    80App    3.853067  
     165Ap     3.856633    81App    3.878726   166Ap     3.888164  
     167Ap     3.914424   168Ap     3.996996   169Ap     4.029805  
     170Ap     4.065715    82App    4.071771   171Ap     4.158700  
      83App    4.158890   172Ap     4.177761    84App    4.200022  
      85App    4.219834   173Ap     4.223154   174Ap     4.237235  
     175Ap     4.239289   176Ap     4.256350    86App    4.261640  
     177Ap     4.263988   178Ap     4.283374    87App    4.311497  
      88App    4.349150   179Ap     4.362771    89App    4.374406  
      90App    4.386013   180Ap     4.389666    91App    4.394321  
      92App    4.405109   181Ap     4.405232   182Ap     4.416871  
     183Ap     4.451450    93App    4.453918   184Ap     4.509144  
     185Ap     4.555009   186Ap     4.596710   187Ap     4.650822  
     188Ap     4.676425   189Ap     4.692101   190Ap     4.713725  
     191Ap     4.735643    94App    4.740250   192Ap     4.750150  
      95App    4.764643   193Ap     4.779224   194Ap     4.796484  
      96App    4.801752    97App    4.817503   195Ap     4.821337  
      98App    4.829898   196Ap     4.849119    99App    4.850200  
     100App    4.860607   101App    4.871535   197Ap     4.872070  
     198Ap     4.882670   102App    4.896731   199Ap     4.926342  
     200Ap     4.942678   103App    4.976041   201Ap     4.988563  
     104App    4.990319   202Ap     5.033630   203Ap     5.046902  
     105App    5.055603   204Ap     5.063160   205Ap     5.092428  
     106App    5.095638   206Ap     5.108616   107App    5.125606  
     207Ap     5.160908   108App    5.168737   208Ap     5.179826  
     109App    5.181982   209Ap     5.194067   210Ap     5.219445  
     110App    5.233594   111App    5.250856   211Ap     5.292633  
     212Ap     5.310022   213Ap     5.341911   214Ap     5.379925  
     112App    5.391540   113App    5.420759   114App    5.510426  
     115App    5.533218   116App    5.558713   215Ap     5.567853  
     216Ap     5.633243   217Ap     5.640256   218Ap     5.675439  
     117App    5.801966   118App    5.826779   219Ap     5.829633  
     220Ap     5.900406   221Ap     5.934141   119App    5.934741  
     222Ap     6.004775   120App    6.019819   121App    6.050401  
     122App    6.138095   223Ap     6.163600   224Ap     6.174482  
     225Ap     6.258299   226Ap     6.352016   227Ap     6.365494  
     123App    6.389477   228Ap     6.478463   229Ap     6.499443  
     230Ap     6.554982   231Ap     6.594686   124App    6.688271  
     232Ap     6.713054   233Ap     6.825051   234Ap     6.897698  
     235Ap     7.020653   125App    7.070937   236Ap     7.140950  
     237Ap     7.208663   238Ap     7.228103   239Ap     7.266864  
     240Ap     7.339960   241Ap     7.410802   242Ap     7.603054  
     243Ap     7.674620   244Ap     7.810248   126App    7.813468  
     245Ap     7.836879   246Ap     7.887186   247Ap     7.891211  
     248Ap     8.017054   249Ap     8.096066   250Ap     8.244191  
     251Ap     8.321898   252Ap     8.369439   253Ap     8.573851  
     127App    9.439076   254Ap     9.822860   128App    9.843413  
     255Ap    10.000199   256Ap    10.065208   129App   10.121782  
     257Ap    10.549561   258Ap    10.770879   259Ap    10.954664  
     260Ap    11.051090   261Ap    11.069102   262Ap    11.131720  
     263Ap    11.557288   264Ap    12.108132   265Ap    19.847865  
     130App   35.524439   266Ap    35.638839   267Ap    35.820832  
     268Ap    44.000401   269Ap    66.805215   270Ap    66.889698  
     271Ap    66.926338   272Ap    67.034797   273Ap    67.069898  
     274Ap    67.769965   275Ap   119.017211   276Ap   127.479346  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358424232372

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6417913864693219
    Two-Electron Energy =                 227.8982071441456299
    Total Energy =                       -296.7435842423236636



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   168.7963      Y:    98.1931      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -175.5476      Y:  -102.1195      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.7513      Y:    -3.9264      Z:     0.0000     Total:     7.8100

  Dipole Moment: [D]
     X:   -17.1601      Y:    -9.9799      Z:     0.0000     Total:    19.8512


*** tstop() called on g5 at Tue Nov 13 11:00:28 2018
Module time:
	user time   =     191.26 seconds =       3.19 minutes
	system time =       1.18 seconds =       0.02 minutes
	total time  =         51 seconds =       0.85 minutes
Total time:
	user time   =    3360.08 seconds =      56.00 minutes
	system time =      37.79 seconds =       0.63 minutes
	total time  =        902 seconds =      15.03 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:00:28 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435842423237204 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2132070822116270 [Eh]
	 Opposite-Spin Energy      =      -0.3850203185919550 [Eh]
	 Correlation Energy        =      -0.5982274008035821 [Eh]
	 Total Energy              =    -297.3418116431273006 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710690274038757 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4620243823103460 [Eh]
	 SCS Correlation Energy    =      -0.5330934097142217 [Eh]
	 SCS Total Energy          =    -297.2766776520379608 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:00:32 2018
Module time:
	user time   =      13.72 seconds =       0.23 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3373.80 seconds =      56.23 minutes
	system time =      38.23 seconds =       0.64 minutes
	total time  =        906 seconds =      15.10 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34181164312730)

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


*** tstart() called on g5
*** at Tue Nov 13 11:00:32 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.572926000000     2.078460969083     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14702  B =      0.00722  C =      0.00688 [cm^-1]
  Rotational constants: A =   4407.68798  B =    216.37693  C =    206.25186 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.7000006691E-07.
  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:  -311.02624931767241   -3.11026e+02   3.03004e-02 
   @DF-RHF iter   1:  -304.81870642987735    6.20754e+00   4.29209e-03 
   @DF-RHF iter   2:  -305.00109308238166   -1.82387e-01   2.94085e-03 DIIS
   @DF-RHF iter   3:  -305.08230755070684   -8.12145e-02   8.15622e-04 DIIS
   @DF-RHF iter   4:  -305.09124725342429   -8.93970e-03   2.02940e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09209804520339   -8.50792e-04   1.03793e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09209806567958   -2.04762e-08   1.02286e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09209806567918    3.97904e-13   4.44819e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.286455     2Ap   -11.110007     3Ap   -11.081137  
       4Ap   -11.081073     5Ap   -11.054437     6Ap   -11.044509  
       7Ap   -11.044361     8Ap    -1.105586     9Ap    -0.946504  
      10Ap    -0.830700    11Ap    -0.792599    12Ap    -0.642537  
      13Ap    -0.617567    14Ap    -0.508938    15Ap    -0.456747  
      16Ap    -0.448799    17Ap    -0.405514    18Ap    -0.386783  
       1App   -0.343866    19Ap    -0.333690    20Ap    -0.322890  
       2App   -0.265213    21Ap    -0.196718     3App   -0.170831  
       4App   -0.089189  

    Virtual:                                                              

      22Ap     0.121215    23Ap     0.140344     5App    0.147841  
      24Ap     0.184611    25Ap     0.195294    26Ap     0.200652  
      27Ap     0.219241    28Ap     0.234031    29Ap     0.259480  
      30Ap     0.267431    31Ap     0.275955     6App    0.276577  
       7App    0.285323    32Ap     0.300818    33Ap     0.303578  
       8App    0.310678     9App    0.316932    34Ap     0.320173  
      10App    0.323742    35Ap     0.325413    11App    0.335609  
      36Ap     0.338690    12App    0.356704    37Ap     0.361547  
      38Ap     0.380380    39Ap     0.387468    40Ap     0.389190  
      41Ap     0.403513    13App    0.411138    42Ap     0.416501  
      43Ap     0.433930    14App    0.434164    44Ap     0.435958  
      15App    0.437435    45Ap     0.447516    46Ap     0.456168  
      47Ap     0.465753    48Ap     0.474006    16App    0.478308  
      49Ap     0.498204    50Ap     0.503584    51Ap     0.512205  
      52Ap     0.528209    53Ap     0.537016    17App    0.543458  
      54Ap     0.543622    18App    0.548974    19App    0.559023  
      55Ap     0.559878    20App    0.566764    56Ap     0.570889  
      21App    0.580364    57Ap     0.583759    58Ap     0.599368  
      59Ap     0.606322    22App    0.607365    23App    0.616593  
      60Ap     0.626009    24App    0.626855    61Ap     0.629491  
      62Ap     0.635324    63Ap     0.646775    25App    0.653875  
      64Ap     0.662726    65Ap     0.672355    66Ap     0.682623  
      67Ap     0.688353    68Ap     0.696627    69Ap     0.702847  
      26App    0.702870    27App    0.718848    70Ap     0.727604  
      71Ap     0.730168    72Ap     0.738916    73Ap     0.754145  
      28App    0.755986    74Ap     0.758393    29App    0.769611  
      75Ap     0.774097    30App    0.805854    76Ap     0.823034  
      31App    0.827657    77Ap     0.830023    32App    0.834382  
      33App    0.842298    78Ap     0.847854    79Ap     0.877238  
      34App    0.881171    80Ap     0.893892    81Ap     0.910633  
      82Ap     0.917887    35App    0.918354    83Ap     0.925094  
      84Ap     0.930607    36App    0.937322    85Ap     0.938678  
      86Ap     0.953783    87Ap     0.967660    88Ap     0.978129  
      37App    0.988807    89Ap     0.991802    38App    0.995912  
      90Ap     1.010564    91Ap     1.010696    92Ap     1.021250  
      93Ap     1.026272    94Ap     1.041098    39App    1.042966  
      95Ap     1.053759    96Ap     1.059186    97Ap     1.079588  
      98Ap     1.082156    40App    1.082446    41App    1.091271  
      99Ap     1.098075   100Ap     1.121083   101Ap     1.131487  
     102Ap     1.136959   103Ap     1.148500    42App    1.167841  
     104Ap     1.188806   105Ap     1.197046   106Ap     1.218100  
      43App    1.234417   107Ap     1.240688    44App    1.244817  
     108Ap     1.255144    45App    1.273893   109Ap     1.297863  
     110Ap     1.300915    46App    1.310936   111Ap     1.325640  
      47App    1.345440   112Ap     1.373647    48App    1.406952  
      49App    1.425325   113Ap     1.437529    50App    1.441629  
     114Ap     1.487568    51App    1.521997   115Ap     1.523546  
      52App    1.547585   116Ap     1.562839   117Ap     1.573720  
     118Ap     1.593642   119Ap     1.618268   120Ap     1.626910  
     121Ap     1.646728    53App    1.650831   122Ap     1.722154  
      54App    1.725911   123Ap     1.731932    55App    1.783952  
     124Ap     1.790523   125Ap     1.798852   126Ap     1.819202  
      56App    1.831392   127Ap     1.841210   128Ap     1.855369  
     129Ap     1.864814   130Ap     1.882924   131Ap     1.914818  
      57App    1.986093   132Ap     1.991703   133Ap     2.003998  
      58App    2.004186    59App    2.025280   134Ap     2.056829  
     135Ap     2.107954   136Ap     2.133250    60App    2.144219  
      61App    2.160444   137Ap     2.169590   138Ap     2.188872  
     139Ap     2.191770    62App    2.195832   140Ap     2.209143  
      63App    2.224073   141Ap     2.227411    64App    2.238097  
     142Ap     2.240897   143Ap     2.254113   144Ap     2.266657  
     145Ap     2.301319    65App    2.318684   146Ap     2.334827  
      66App    2.335722    67App    2.367284   147Ap     2.374111  
     148Ap     2.380171   149Ap     2.433107   150Ap     2.470518  
      68App    2.487168    69App    2.505861   151Ap     2.516671  
     152Ap     2.521897   153Ap     2.533064    70App    2.550661  
     154Ap     2.554802   155Ap     2.574385    71App    2.593772  
     156Ap     2.622826   157Ap     2.641679   158Ap     2.672124  
     159Ap     2.693006    72App    2.706816   160Ap     2.736102  
     161Ap     2.756753   162Ap     2.804246   163Ap     2.813270  
     164Ap     2.879027    73App    2.885633   165Ap     2.902563  
     166Ap     2.915280   167Ap     2.967300   168Ap     3.021915  
      74App    3.048991   169Ap     3.113560   170Ap     3.129730  
      75App    3.182379    76App    3.190673    77App    3.210579  
      78App    3.235255   171Ap     3.253616    79App    3.272880  
      80App    3.315093   172Ap     3.351015   173Ap     3.353927  
     174Ap     3.394300    81App    3.398106   175Ap     3.421734  
     176Ap     3.435219    82App    3.531215    83App    3.555264  
      84App    3.556238   177Ap     3.556679   178Ap     3.567620  
     179Ap     3.581912   180Ap     3.610394    85App    3.622867  
     181Ap     3.623084    86App    3.626856   182Ap     3.636011  
     183Ap     3.664387    87App    3.697233    88App    3.707540  
      89App    3.721991   184Ap     3.736177   185Ap     3.766466  
      90App    3.802871   186Ap     3.817519   187Ap     3.843429  
      91App    3.847229    92App    3.858268   188Ap     3.880786  
      93App    3.904609   189Ap     3.913777   190Ap     3.921161  
      94App    3.928268   191Ap     3.944903   192Ap     3.964840  
      95App    3.987484   193Ap     3.990896    96App    3.995585  
     194Ap     4.000095   195Ap     4.017399   196Ap     4.092257  
     197Ap     4.118207   198Ap     4.125444    97App    4.166822  
     199Ap     4.171027   200Ap     4.190372    98App    4.211011  
      99App    4.215950   100App    4.218600   201Ap     4.228581  
     202Ap     4.269529   101App    4.302521   203Ap     4.340021  
     204Ap     4.347209   205Ap     4.355085   102App    4.373089  
     206Ap     4.425371   103App    4.430226   207Ap     4.443530  
     208Ap     4.486116   104App    4.509497   209Ap     4.522349  
     105App    4.570904   106App    4.574480   210Ap     4.606199  
     211Ap     4.625131   212Ap     4.645757   107App    4.674711  
     108App    4.685301   109App    4.699263   213Ap     4.716380  
     214Ap     4.742379   215Ap     4.757563   110App    4.781936  
     111App    4.799083   216Ap     4.813235   217Ap     4.820197  
     218Ap     4.848074   219Ap     4.883712   220Ap     4.912168  
     221Ap     4.981769   222Ap     4.997092   112App    5.056121  
     223Ap     5.091088   113App    5.134026   224Ap     5.184526  
     114App    5.185643   225Ap     5.236705   115App    5.253148  
     226Ap     5.301407   227Ap     5.313577   228Ap     5.339940  
     116App    5.341263   229Ap     5.358877   230Ap     5.480100  
     117App    5.490122   231Ap     5.514335   232Ap     5.554769  
     233Ap     5.588637   234Ap     5.723426   235Ap     5.752622  
     118App    5.776341   236Ap     5.845158   237Ap     5.851606  
     238Ap     5.893139   239Ap     5.903380   119App    5.919985  
     240Ap     5.940849   241Ap     5.987967   242Ap     6.128776  
     243Ap     6.210268   120App    6.230766   244Ap     6.239935  
     245Ap     6.269199   246Ap     6.375931   247Ap     6.458191  
     248Ap     6.513026   249Ap     6.720867   121App    6.771495  
     250Ap     6.948004   251Ap     7.192733   122App    7.314721  
     252Ap     7.514126   253Ap     7.536666   123App    7.630319  
     254Ap     7.985272   255Ap     8.030666   124App   10.338271  
     125App   10.374975   256Ap    10.383941   126App   10.390486  
     257Ap    10.412481   127App   10.424317   258Ap    10.435018  
     259Ap    10.467684   260Ap    10.537337   261Ap    10.810335  
     128App   12.866798   262Ap    12.894481   129App   12.913179  
     263Ap    12.987879   264Ap    13.009740   265Ap    17.451204  
     266Ap    24.330132   267Ap    24.408657   268Ap    24.450292  
     269Ap    24.496751   270Ap    24.567791   271Ap    25.226893  
     272Ap    46.245531   130App   84.334192   273Ap    84.468692  
     274Ap    84.682142   275Ap    88.689471   276Ap   289.408132  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09209806567918

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1734570066513470
    Two-Electron Energy =                 371.0200781922351894
    Total Energy =                       -305.0920980656791812



Properties 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:    -2.0358      Y:     0.0086      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0358      Y:     0.0086      Z:     0.0000     Total:     2.0358

  Dipole Moment: [D]
     X:    -5.1745      Y:     0.0217      Z:     0.0000     Total:     5.1745


*** tstop() called on g5 at Tue Nov 13 11:01:21 2018
Module time:
	user time   =     182.29 seconds =       3.04 minutes
	system time =       1.73 seconds =       0.03 minutes
	total time  =         49 seconds =       0.82 minutes
Total time:
	user time   =    3556.12 seconds =      59.27 minutes
	system time =      39.96 seconds =       0.67 minutes
	total time  =        955 seconds =      15.92 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:01:21 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0920980656791812 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264828190670727 [Eh]
	 Opposite-Spin Energy      =      -1.0116672673272658 [Eh]
	 Correlation Energy        =      -1.3381500863943385 [Eh]
	 Total Energy              =    -306.4302481520735455 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088276063556909 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2140007207927188 [Eh]
	 SCS Correlation Energy    =      -1.3228283271484096 [Eh]
	 SCS Total Energy          =    -306.4149263928275673 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:01:26 2018
Module time:
	user time   =      16.42 seconds =       0.27 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3572.54 seconds =      59.54 minutes
	system time =      40.47 seconds =       0.67 minutes
	total time  =        960 seconds =      16.00 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43024815207355)

   ==> 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 Nov 13 11:01:26 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.572926000000     2.078460969083     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14702  B =      0.00722  C =      0.00688 [cm^-1]
  Rotational constants: A =   4407.68798  B =    216.37693  C =    206.25186 [MHz]
  Nuclear repulsion =  424.203010267843865

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.7000006691E-07.
  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:    30.64578153637713    3.06458e+01   1.81937e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -376.89165840145938   -4.07537e+02   7.67645e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -92.61267054136924    2.84279e+02   1.04467e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -582.65027695923425   -4.90038e+02   3.80136e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -493.33325258010166    8.93170e+01   6.13659e-02 DIIS
   @DF-RHF iter   5:  -600.18119586290641   -1.06848e+02   1.15494e-02 DIIS
   @DF-RHF iter   6:  -601.22229127902585   -1.04110e+00   6.06035e-03 DIIS
   @DF-RHF iter   7:  -601.60529692623300   -3.83006e-01   1.46573e-03 SOSCF, nmicro = 13
   @DF-RHF iter   8:  -601.63526349202414   -2.99666e-02   4.29651e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.63532881702713   -6.53250e-05   1.69965e-07 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.63532881786182   -8.34689e-10   1.35256e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.178994     2Ap   -11.011389     3Ap   -10.992372  
       4Ap   -10.985747     5Ap   -10.965621     6Ap   -10.953268  
       7Ap   -10.941852     8Ap    -7.337944     9Ap    -5.187547  
       1App   -5.185222    10Ap    -5.185057    11Ap    -1.882096  
       2App   -1.880915    12Ap    -1.880750    13Ap    -1.878532  
       3App   -1.878507    14Ap    -1.012376    15Ap    -0.854691  
      16Ap    -0.737315    17Ap    -0.700345    18Ap    -0.550892  
      19Ap    -0.528317    20Ap    -0.484138    21Ap    -0.418325  
      22Ap    -0.361716    23Ap    -0.354549    24Ap    -0.312902  
      25Ap    -0.297155     4App   -0.249370    26Ap    -0.243081  
      27Ap    -0.228129     5App   -0.173385    28Ap    -0.120366  
       6App   -0.077921     7App   -0.005664    29Ap     0.002212  
       8App    0.015002    30Ap     0.075636  

    Virtual:                                                              

      31Ap     0.247943    32Ap     0.253440    33Ap     0.259346  
      34Ap     0.271203     9App    0.272076    35Ap     0.287982  
      36Ap     0.307195    37Ap     0.331304    38Ap     0.353221  
      10App    0.368634    39Ap     0.373291    11App    0.382931  
      40Ap     0.398150    12App    0.398187    41Ap     0.403028  
      13App    0.409045    42Ap     0.419521    14App    0.436215  
      43Ap     0.437738    44Ap     0.461724    15App    0.464374  
      45Ap     0.470270    46Ap     0.483016    47Ap     0.490063  
      48Ap     0.497091    49Ap     0.501661    50Ap     0.507575  
      16App    0.509901    51Ap     0.510497    17App    0.517049  
      18App    0.526447    52Ap     0.530559    53Ap     0.542896  
      54Ap     0.550434    55Ap     0.562026    56Ap     0.569697  
      19App    0.575197    57Ap     0.580988    58Ap     0.592057  
      59Ap     0.617805    20App    0.622168    60Ap     0.628985  
      21App    0.632326    61Ap     0.635285    22App    0.638166  
      23App    0.650709    62Ap     0.652110    63Ap     0.659463  
      24App    0.659545    64Ap     0.671073    25App    0.682944  
      65Ap     0.683618    66Ap     0.699498    26App    0.707334  
      27App    0.715203    67Ap     0.715905    68Ap     0.722128  
      28App    0.731311    69Ap     0.731723    70Ap     0.740447  
      29App    0.751423    71Ap     0.754260    72Ap     0.757442  
      73Ap     0.770150    74Ap     0.777693    75Ap     0.780732  
      30App    0.787098    76Ap     0.788173    31App    0.797388  
      77Ap     0.809409    78Ap     0.810529    79Ap     0.819098  
      80Ap     0.833248    81Ap     0.837188    32App    0.839704  
      33App    0.849132    82Ap     0.852257    83Ap     0.870424  
      34App    0.872731    35App    0.888919    84Ap     0.895155  
      36App    0.906447    85Ap     0.917903    86Ap     0.930338  
      37App    0.949842    87Ap     0.966058    88Ap     0.971778  
      38App    0.976277    89Ap     0.996494    90Ap     1.010034  
      91Ap     1.016353    39App    1.018738    92Ap     1.018887  
      93Ap     1.031399    94Ap     1.055528    95Ap     1.063470  
      40App    1.078460    41App    1.080670    96Ap     1.084508  
      97Ap     1.091642    98Ap     1.098747    99Ap     1.105193  
      42App    1.115241   100Ap     1.120998   101Ap     1.131772  
     102Ap     1.134592    43App    1.141904   103Ap     1.144613  
     104Ap     1.160883   105Ap     1.173140    44App    1.181581  
     106Ap     1.186917   107Ap     1.221455   108Ap     1.226375  
     109Ap     1.229724    45App    1.256246   110Ap     1.257649  
     111Ap     1.279013   112Ap     1.285172    46App    1.320285  
     113Ap     1.326908    47App    1.332820   114Ap     1.334215  
      48App    1.372005   115Ap     1.380180   116Ap     1.386072  
     117Ap     1.392689    49App    1.396647   118Ap     1.413478  
      50App    1.423128   119Ap     1.462678   120Ap     1.481166  
      51App    1.495237    52App    1.512765    53App    1.518616  
     121Ap     1.522821    54App    1.541487   122Ap     1.564453  
      55App    1.568505   123Ap     1.592815   124Ap     1.608913  
      56App    1.615606    57App    1.641038   125Ap     1.656307  
     126Ap     1.659281    58App    1.670430   127Ap     1.673879  
     128Ap     1.694318   129Ap     1.708130   130Ap     1.730033  
      59App    1.743936   131Ap     1.790710   132Ap     1.812122  
      60App    1.816084   133Ap     1.867037   134Ap     1.876941  
      61App    1.876979    62App    1.885622   135Ap     1.903881  
     136Ap     1.910593   137Ap     1.929198    63App    1.933193  
     138Ap     1.947120   139Ap     1.950735   140Ap     1.973338  
     141Ap     1.997502   142Ap     2.054316    64App    2.083019  
     143Ap     2.086854    65App    2.101632   144Ap     2.109233  
      66App    2.117577   145Ap     2.157419    67App    2.184348  
     146Ap     2.192195   147Ap     2.214848    68App    2.231299  
     148Ap     2.242502   149Ap     2.253152   150Ap     2.270617  
     151Ap     2.285493    69App    2.292675   152Ap     2.319169  
      70App    2.329898   153Ap     2.339974   154Ap     2.342178  
     155Ap     2.365657   156Ap     2.409209    71App    2.430359  
     157Ap     2.452630    72App    2.460295   158Ap     2.461902  
     159Ap     2.489603   160Ap     2.586978    73App    2.592722  
     161Ap     2.598159   162Ap     2.652055   163Ap     2.661048  
      74App    2.682879   164Ap     2.712842   165Ap     2.730515  
     166Ap     2.774051    75App    2.799749   167Ap     2.840568  
     168Ap     2.884603   169Ap     2.896104   170Ap     2.917317  
      76App    2.976118   171Ap     2.976339   172Ap     3.002569  
     173Ap     3.052401   174Ap     3.096927    77App    3.141639  
     175Ap     3.171509   176Ap     3.197404    78App    3.275486  
      79App    3.282528    80App    3.303426   177Ap     3.325506  
      81App    3.326497    82App    3.364554    83App    3.407990  
     178Ap     3.438945   179Ap     3.444282   180Ap     3.470433  
      84App    3.491584   181Ap     3.514951   182Ap     3.530237  
      85App    3.621471   183Ap     3.638877    86App    3.645972  
      87App    3.650017   184Ap     3.660141   185Ap     3.676050  
     186Ap     3.704084   187Ap     3.713969    88App    3.716804  
      89App    3.721557   188Ap     3.724593   189Ap     3.747593  
      90App    3.785477    91App    3.800114    92App    3.807204  
     190Ap     3.827127   191Ap     3.855639    93App    3.883060  
      94App    3.900340   192Ap     3.902905   193Ap     3.905131  
      95App    3.911934   194Ap     3.927678    96App    3.940318  
     195Ap     3.942544    97App    3.946005    98App    3.953799  
     196Ap     3.973455   197Ap     3.998643    99App    4.005471  
     198Ap     4.005764   199Ap     4.024728   100App    4.027141  
     200Ap     4.038653   201Ap     4.062250   101App    4.084035  
     202Ap     4.086349   102App    4.090581   203Ap     4.090877  
     204Ap     4.112489   205Ap     4.122506   206Ap     4.193777  
     207Ap     4.213650   208Ap     4.223454   103App    4.261537  
     209Ap     4.265515   210Ap     4.288443   104App    4.303902  
     105App    4.308334   106App    4.311945   211Ap     4.320280  
     212Ap     4.361364   107App    4.396482   213Ap     4.438850  
     214Ap     4.442475   215Ap     4.450721   108App    4.468530  
     109App    4.518184   216Ap     4.521741   217Ap     4.540488  
     218Ap     4.583289   110App    4.603111   219Ap     4.617166  
     111App    4.660337   112App    4.675811   220Ap     4.717593  
     221Ap     4.724901   113App    4.766911   114App    4.778275  
     115App    4.793933   222Ap     4.810359   223Ap     4.836872  
     224Ap     4.851518   116App    4.876668   117App    4.892297  
     225Ap     4.902441   226Ap     4.910205   227Ap     4.939611  
     228Ap     4.976806   229Ap     5.011708   230Ap     5.074155  
     231Ap     5.093248   118App    5.149295   232Ap     5.181880  
     119App    5.223950   233Ap     5.273426   120App    5.278855  
     234Ap     5.329107   121App    5.346154   235Ap     5.352832  
     236Ap     5.392694   237Ap     5.433529   238Ap     5.434955  
     122App    5.435987   239Ap     5.460738   240Ap     5.580730  
     123App    5.586098   241Ap     5.612495   242Ap     5.650696  
     243Ap     5.682487   244Ap     5.818005   245Ap     5.847958  
     124App    5.867643   246Ap     5.933921   247Ap     5.944291  
     248Ap     5.985566   249Ap     5.997839   125App    6.014020  
     250Ap     6.038218   251Ap     6.083620   252Ap     6.227317  
     253Ap     6.304047   126App    6.324947   254Ap     6.337643  
     255Ap     6.362357   256Ap     6.468981   257Ap     6.550034  
     258Ap     6.607269   259Ap     6.816319   127App    6.869213  
     260Ap     7.039652   261Ap     7.290229   128App    7.412332  
     262Ap     7.615520   263Ap     7.634378   129App    7.730055  
     264Ap     8.083480   265Ap     8.129382   266Ap    24.422272  
     267Ap    24.502497   268Ap    24.544148   269Ap    24.591559  
     270Ap    24.662976   271Ap    25.320536   130App   35.652178  
     272Ap    35.766588   273Ap    35.947316   274Ap    44.127700  
     275Ap    46.351825   276Ap   119.144814  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.63532881786182

   => Energetics <=

    Nuclear Repulsion Energy =            424.2030102678438652
    One-Electron Energy =               -1799.7894759372450153
    Two-Electron Energy =                 773.9511368515393315
    Total Energy =                       -601.6353288178618186



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   168.7963      Y:    98.1930      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -178.1458      Y:  -103.4414      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.3495      Y:    -5.2483      Z:     0.0000     Total:    10.7219

  Dipole Moment: [D]
     X:   -23.7641      Y:   -13.3399      Z:     0.0000     Total:    27.2523


*** tstop() called on g5 at Tue Nov 13 11:02:27 2018
Module time:
	user time   =     233.20 seconds =       3.89 minutes
	system time =       2.71 seconds =       0.05 minutes
	total time  =         61 seconds =       1.02 minutes
Total time:
	user time   =    3805.77 seconds =      63.43 minutes
	system time =      43.18 seconds =       0.72 minutes
	total time  =       1021 seconds =      17.02 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:02:27 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.6353288178618186 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5527869930185099 [Eh]
	 Opposite-Spin Energy      =      -1.4114416640361145 [Eh]
	 Correlation Energy        =      -1.9642286570546243 [Eh]
	 Total Energy              =    -603.5995574749164234 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1842623310061700 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6937299968433372 [Eh]
	 SCS Correlation Energy    =      -1.8779923278495072 [Eh]
	 SCS Total Energy          =    -603.5133211457113021 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:02:33 2018
Module time:
	user time   =      20.48 seconds =       0.34 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    3826.26 seconds =      63.77 minutes
	system time =      43.82 seconds =       0.73 minutes
	total time  =       1027 seconds =      17.12 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.59955747491642)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.772059795201        0.000000000000        0.000000000000
        2     -603.599557474916      108.246844750554      108.246844750554

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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   108.246845
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 Nov 13 11:02:33 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.622926000000     2.165063509461     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14566  B =      0.00695  C =      0.00663 [cm^-1]
  Rotational constants: A =   4366.78541  B =    208.24360  C =    198.76488 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.7454793599E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.94575654500346    3.52946e+02   1.81016e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -32.29294615594604   -3.85239e+02   4.63381e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.63484082538997   -2.20342e+02   5.78724e-02 DIIS
   @DF-RHF iter   3:  -267.09062345947962   -1.44558e+01   5.15971e-02 DIIS
   @DF-RHF iter   4:  -269.65241895871452   -2.56180e+00   5.02946e-02 DIIS
   @DF-RHF iter   5:  -272.92214975587717   -3.26973e+00   5.05056e-02 DIIS
   @DF-RHF iter   6:  -274.38893116008217   -1.46678e+00   5.01299e-02 DIIS
   @DF-RHF iter   7:  -290.13135877072369   -1.57424e+01   2.94585e-02 DIIS
   @DF-RHF iter   8:  -293.01554258856788   -2.88418e+00   2.11729e-02 DIIS
   @DF-RHF iter   9:  -296.07889690269991   -3.06335e+00   8.33809e-03 DIIS
   @DF-RHF iter  10:  -296.72343521699338   -6.44538e-01   1.55092e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74329626647659   -1.98610e-02   7.15684e-05 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74358271843727   -2.86452e-04   1.58403e-06 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358288795906   -1.69522e-07   1.07879e-09 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358288795895    1.13687e-13   5.87714e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464648     2Ap    -5.312832     3Ap    -5.312831  
       1App   -5.312828     4Ap    -2.006731     5Ap    -2.006730  
       2App   -2.006726     3App   -2.006720     6Ap    -2.006720  
       7Ap    -0.607688     4App   -0.126085     8Ap    -0.126058  
       9Ap    -0.126038  

    Virtual:                                                              

      10Ap     0.121423    11Ap     0.147816    12Ap     0.163163  
      13Ap     0.167040    14Ap     0.174821     5App    0.181449  
      15Ap     0.200091    16Ap     0.214236    17Ap     0.226864  
       6App    0.232625    18Ap     0.259409    19Ap     0.259921  
       7App    0.264514    20Ap     0.283081     8App    0.290185  
      21Ap     0.294852    22Ap     0.298652    23Ap     0.305314  
      24Ap     0.323507    25Ap     0.331023     9App    0.332080  
      26Ap     0.350952    27Ap     0.356044    10App    0.360242  
      28Ap     0.370982    11App    0.373768    29Ap     0.379836  
      30Ap     0.384999    31Ap     0.389286    12App    0.389687  
      32Ap     0.392551    33Ap     0.404686    34Ap     0.411698  
      13App    0.413994    35Ap     0.418019    36Ap     0.447408  
      14App    0.450054    37Ap     0.459639    15App    0.466742  
      38Ap     0.478769    16App    0.482567    39Ap     0.493733  
      17App    0.496102    40Ap     0.518590    41Ap     0.524089  
      18App    0.533507    42Ap     0.538380    43Ap     0.543656  
      19App    0.549781    20App    0.558406    44Ap     0.560358  
      45Ap     0.567977    46Ap     0.574763    47Ap     0.591408  
      48Ap     0.600211    21App    0.605467    49Ap     0.610384  
      50Ap     0.624058    22App    0.630387    51Ap     0.631360  
      23App    0.634807    52Ap     0.638094    53Ap     0.639298  
      24App    0.645924    54Ap     0.649327    55Ap     0.660099  
      56Ap     0.661669    25App    0.671909    57Ap     0.673469  
      58Ap     0.686633    59Ap     0.700157    26App    0.700338  
      27App    0.711871    60Ap     0.712043    61Ap     0.723440  
      28App    0.728600    62Ap     0.731197    63Ap     0.753779  
      29App    0.757926    64Ap     0.758357    65Ap     0.769153  
      66Ap     0.776739    30App    0.786878    67Ap     0.801035  
      31App    0.809124    32App    0.823378    33App    0.846222  
      68Ap     0.848994    69Ap     0.858529    70Ap     0.871296  
      34App    0.872000    71Ap     0.879939    72Ap     0.887997  
      35App    0.897774    73Ap     0.907347    74Ap     0.922129  
      75Ap     0.937937    76Ap     0.951423    77Ap     0.960750  
      78Ap     0.971968    36App    0.979045    37App    0.988723  
      79Ap     1.022227    80Ap     1.029569    81Ap     1.040027  
      38App    1.053620    82Ap     1.065963    83Ap     1.070176  
      84Ap     1.090297    85Ap     1.096774    86Ap     1.126021  
      87Ap     1.144739    88Ap     1.174080    89Ap     1.193223  
      39App    1.206943    40App    1.211027    90Ap     1.215334  
      91Ap     1.243821    92Ap     1.253684    41App    1.278725  
      93Ap     1.286236    94Ap     1.293714    95Ap     1.312287  
      42App    1.331040    96Ap     1.334360    43App    1.362607  
      97Ap     1.370581    98Ap     1.399229    44App    1.399489  
      45App    1.416353    99Ap     1.430434   100Ap     1.446429  
      46App    1.448938   101Ap     1.459327    47App    1.460435  
      48App    1.469091    49App    1.480269   102Ap     1.495505  
     103Ap     1.501835    50App    1.505119    51App    1.508445  
     104Ap     1.524444    52App    1.542904   105Ap     1.553360  
     106Ap     1.568898   107Ap     1.581877   108Ap     1.602023  
     109Ap     1.626396    53App    1.642902   110Ap     1.651787  
      54App    1.660929   111Ap     1.663935    55App    1.684589  
     112Ap     1.694189   113Ap     1.701705   114Ap     1.722142  
      56App    1.727049   115Ap     1.732736    57App    1.736574  
     116Ap     1.751511    58App    1.758738   117Ap     1.776676  
     118Ap     1.815305   119Ap     1.835946   120Ap     1.869910  
     121Ap     1.901555   122Ap     1.928434    59App    1.948332  
     123Ap     1.964046    60App    1.980983   124Ap     1.983118  
      61App    2.003025    62App    2.019342   125Ap     2.036968  
      63App    2.059136   126Ap     2.063626   127Ap     2.090339  
      64App    2.109117   128Ap     2.111951   129Ap     2.131577  
     130Ap     2.151306   131Ap     2.166522    65App    2.184651  
     132Ap     2.194262   133Ap     2.216801   134Ap     2.249968  
     135Ap     2.265732    66App    2.305868   136Ap     2.308754  
     137Ap     2.318184   138Ap     2.347371   139Ap     2.392892  
     140Ap     2.418795   141Ap     2.442472    67App    2.450517  
     142Ap     2.459645   143Ap     2.506455   144Ap     2.512603  
     145Ap     2.581707   146Ap     2.629490   147Ap     2.708577  
     148Ap     2.731574   149Ap     2.766238    68App    2.852343  
     150Ap     2.858139   151Ap     2.881758   152Ap     2.906129  
     153Ap     2.958424   154Ap     3.049645    69App    3.106420  
     155Ap     3.258232   156Ap     3.324490    70App    3.454579  
     157Ap     3.571615    71App    3.577909    72App    3.596163  
     158Ap     3.601782   159Ap     3.617931   160Ap     3.664918  
      73App    3.691375    74App    3.698419    75App    3.721627  
      76App    3.735482    77App    3.757471   161Ap     3.767068  
      78App    3.778085   162Ap     3.784029    79App    3.791784  
     163Ap     3.810162    80App    3.840831   164Ap     3.845695  
     165Ap     3.850526    81App    3.875816   166Ap     3.878605  
     167Ap     3.909658   168Ap     3.963346   169Ap     4.019657  
     170Ap     4.060527    82App    4.069761    83App    4.156560  
     171Ap     4.157011   172Ap     4.176179    84App    4.198116  
      85App    4.217738   173Ap     4.220603   174Ap     4.235364  
     175Ap     4.239008   176Ap     4.252349    86App    4.259976  
     177Ap     4.262680   178Ap     4.278281    87App    4.309576  
      88App    4.347072   179Ap     4.360819    89App    4.372781  
      90App    4.384359   180Ap     4.385886    91App    4.392233  
      92App    4.402354   181Ap     4.402857   182Ap     4.413774  
     183Ap     4.448281    93App    4.451244   184Ap     4.507866  
     185Ap     4.551177   186Ap     4.595655   187Ap     4.648978  
     188Ap     4.673795   189Ap     4.689366   190Ap     4.712562  
     191Ap     4.734695    94App    4.737601   192Ap     4.746614  
      95App    4.763157   193Ap     4.775972   194Ap     4.795282  
      96App    4.800491    97App    4.815776   195Ap     4.819235  
      98App    4.827293   196Ap     4.845800    99App    4.847877  
     100App    4.857832   101App    4.868331   197Ap     4.868512  
     198Ap     4.878359   102App    4.892882   199Ap     4.923717  
     200Ap     4.940568   103App    4.973946   201Ap     4.986756  
     104App    4.987523   202Ap     5.031584   203Ap     5.044419  
     105App    5.053178   204Ap     5.060740   205Ap     5.089365  
     106App    5.092458   206Ap     5.102834   107App    5.123827  
     207Ap     5.158852   108App    5.166624   208Ap     5.175771  
     109App    5.179804   209Ap     5.184284   210Ap     5.216880  
     110App    5.231020   111App    5.247197   211Ap     5.272358  
     212Ap     5.306106   213Ap     5.339373   214Ap     5.377816  
     112App    5.389160   113App    5.418581   114App    5.508432  
     115App    5.530307   116App    5.556119   215Ap     5.561967  
     216Ap     5.630537   217Ap     5.635703   218Ap     5.672361  
     117App    5.800172   118App    5.823812   219Ap     5.826465  
     220Ap     5.894839   221Ap     5.928740   119App    5.932616  
     222Ap     6.001832   120App    6.018153   121App    6.048620  
     122App    6.136030   223Ap     6.161244   224Ap     6.173471  
     225Ap     6.253125   226Ap     6.350497   227Ap     6.361770  
     123App    6.387768   228Ap     6.474415   229Ap     6.496172  
     230Ap     6.553555   231Ap     6.591182   124App    6.679928  
     232Ap     6.698974   233Ap     6.821114   234Ap     6.888439  
     235Ap     7.017987   125App    7.066790   236Ap     7.138595  
     237Ap     7.205885   238Ap     7.225129   239Ap     7.264708  
     240Ap     7.336957   241Ap     7.408564   242Ap     7.600790  
     243Ap     7.672217   244Ap     7.808053   126App    7.808749  
     245Ap     7.834634   246Ap     7.885083   247Ap     7.889332  
     248Ap     8.015131   249Ap     8.093987   250Ap     8.241862  
     251Ap     8.317923   252Ap     8.365845   253Ap     8.569923  
     127App    9.432433   254Ap     9.818597   128App    9.839678  
     255Ap     9.983736   256Ap    10.056061   129App   10.116967  
     257Ap    10.541700   258Ap    10.765347   259Ap    10.952390  
     260Ap    11.049411   261Ap    11.067392   262Ap    11.128672  
     263Ap    11.554585   264Ap    12.101095   265Ap    19.841152  
     130App   35.519760   266Ap    35.625623   267Ap    35.797006  
     268Ap    43.978114   269Ap    66.802936   270Ap    66.887076  
     271Ap    66.923506   272Ap    67.029709   273Ap    67.067206  
     274Ap    67.766585   275Ap   119.011457   276Ap   127.470828  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358288795895

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6418952332273875
    Two-Electron Energy =                 227.8983123452684936
    Total Energy =                       -296.7435828879588939



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   171.1584      Y:   102.2844      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -178.0043      Y:  -106.3746      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.8459      Y:    -4.0902      Z:     0.0000     Total:     7.9747

  Dipole Moment: [D]
     X:   -17.4005      Y:   -10.3962      Z:     0.0000     Total:    20.2696


*** tstop() called on g5 at Tue Nov 13 11:03:22 2018
Module time:
	user time   =     184.29 seconds =       3.07 minutes
	system time =       1.28 seconds =       0.02 minutes
	total time  =         49 seconds =       0.82 minutes
Total time:
	user time   =    4011.25 seconds =      66.85 minutes
	system time =      45.12 seconds =       0.75 minutes
	total time  =       1076 seconds =      17.93 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:03:22 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435828879589508 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2130753154028237 [Eh]
	 Opposite-Spin Energy      =      -0.3845757415944072 [Eh]
	 Correlation Energy        =      -0.5976510569972309 [Eh]
	 Total Energy              =    -297.3412339449561728 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710251051342746 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4614908899132886 [Eh]
	 SCS Correlation Energy    =      -0.5325159950475632 [Eh]
	 SCS Total Energy          =    -297.2760988830065116 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:03:26 2018
Module time:
	user time   =      13.96 seconds =       0.23 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4025.21 seconds =      67.09 minutes
	system time =      45.49 seconds =       0.76 minutes
	total time  =       1080 seconds =      18.00 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34123394495617)

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


*** tstart() called on g5
*** at Tue Nov 13 11:03:26 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.622926000000     2.165063509461     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14566  B =      0.00695  C =      0.00663 [cm^-1]
  Rotational constants: A =   4366.78541  B =    208.24360  C =    198.76488 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.7454793599E-07.
  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:  -311.02686990593133   -3.11027e+02   3.02617e-02 
   @DF-RHF iter   1:  -304.81896041757915    6.20791e+00   4.29126e-03 
   @DF-RHF iter   2:  -305.00137651545282   -1.82416e-01   2.93932e-03 DIIS
   @DF-RHF iter   3:  -305.08251330528549   -8.11368e-02   8.15989e-04 DIIS
   @DF-RHF iter   4:  -305.09145375454727   -8.94045e-03   2.03167e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09230584978877   -8.52095e-04   1.04065e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09230587037950   -2.05907e-08   1.02751e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09230587037950    0.00000e+00   4.11491e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.286709     2Ap   -11.110086     3Ap   -11.081170  
       4Ap   -11.081120     5Ap   -11.054490     6Ap   -11.044551  
       7Ap   -11.044428     8Ap    -1.105715     9Ap    -0.946554  
      10Ap    -0.830744    11Ap    -0.792653    12Ap    -0.642583  
      13Ap    -0.617617    14Ap    -0.508983    15Ap    -0.456798  
      16Ap    -0.448849    17Ap    -0.405555    18Ap    -0.386860  
       1App   -0.343945    19Ap    -0.333762    20Ap    -0.322930  
       2App   -0.265314    21Ap    -0.196803     3App   -0.170870  
       4App   -0.089274  

    Virtual:                                                              

      22Ap     0.120504    23Ap     0.140138     5App    0.147308  
      24Ap     0.184771    25Ap     0.195332    26Ap     0.200550  
      27Ap     0.219412    28Ap     0.233693    29Ap     0.259196  
      30Ap     0.267670    31Ap     0.275361     6App    0.276437  
       7App    0.284441    32Ap     0.299244    33Ap     0.303508  
       8App    0.310443     9App    0.316059    34Ap     0.318911  
      10App    0.323044    35Ap     0.325346    11App    0.335208  
      36Ap     0.337662    12App    0.355630    37Ap     0.360566  
      38Ap     0.380121    39Ap     0.388418    40Ap     0.393478  
      41Ap     0.404065    13App    0.407197    42Ap     0.417519  
      43Ap     0.431363    14App    0.433115    44Ap     0.436232  
      15App    0.437320    45Ap     0.446958    46Ap     0.455420  
      47Ap     0.465656    48Ap     0.477313    16App    0.477721  
      49Ap     0.497922    50Ap     0.503848    51Ap     0.511052  
      52Ap     0.527053    53Ap     0.534375    54Ap     0.542775  
      17App    0.543326    18App    0.548739    55Ap     0.558425  
      19App    0.559044    20App    0.566783    56Ap     0.569825  
      21App    0.580321    57Ap     0.589702    58Ap     0.599222  
      22App    0.605281    59Ap     0.606402    23App    0.614505  
      60Ap     0.624908    24App    0.626414    61Ap     0.631514  
      62Ap     0.645598    25App    0.653292    63Ap     0.658746  
      64Ap     0.665754    65Ap     0.677100    66Ap     0.687895  
      67Ap     0.695837    68Ap     0.697100    26App    0.702344  
      69Ap     0.707505    27App    0.718430    70Ap     0.728306  
      71Ap     0.734281    72Ap     0.740929    73Ap     0.751455  
      28App    0.755254    74Ap     0.761485    29App    0.770027  
      75Ap     0.774520    30App    0.804839    76Ap     0.822162  
      31App    0.826247    32App    0.832582    77Ap     0.834799  
      33App    0.840531    78Ap     0.855549    79Ap     0.874833  
      34App    0.875989    80Ap     0.893889    81Ap     0.909326  
      35App    0.913541    82Ap     0.917948    83Ap     0.924022  
      84Ap     0.929128    36App    0.932463    85Ap     0.939031  
      86Ap     0.949344    87Ap     0.966754    88Ap     0.977493  
      37App    0.987832    89Ap     0.991383    38App    0.993064  
      90Ap     1.009240    91Ap     1.010243    92Ap     1.022729  
      93Ap     1.036029    39App    1.041773    94Ap     1.043864  
      95Ap     1.053189    96Ap     1.058654    97Ap     1.073856  
      40App    1.073871    98Ap     1.084083    41App    1.090846  
      99Ap     1.100382   100Ap     1.112337   101Ap     1.130840  
     102Ap     1.139163   103Ap     1.160004    42App    1.164215  
     104Ap     1.174384   105Ap     1.205694   106Ap     1.215385  
      43App    1.234028    44App    1.244683   107Ap     1.248341  
      45App    1.273750   108Ap     1.283082   109Ap     1.298098  
     110Ap     1.299465    46App    1.310069   111Ap     1.324271  
      47App    1.343341   112Ap     1.399017    48App    1.406630  
      49App    1.424968   113Ap     1.437181    50App    1.440233  
     114Ap     1.485695   115Ap     1.515861    51App    1.520887  
      52App    1.546991   116Ap     1.564673   117Ap     1.575997  
     118Ap     1.592613   119Ap     1.612141   120Ap     1.626825  
     121Ap     1.636072    53App    1.650785   122Ap     1.721860  
      54App    1.724407   123Ap     1.728757    55App    1.783333  
     124Ap     1.789979   125Ap     1.798197   126Ap     1.817027  
      56App    1.831063   127Ap     1.842021   128Ap     1.850152  
     129Ap     1.863736   130Ap     1.880925   131Ap     1.917593  
      57App    1.985316   132Ap     1.992245    58App    2.003009  
     133Ap     2.004536    59App    2.024632   134Ap     2.065186  
     135Ap     2.105950   136Ap     2.135553    60App    2.137639  
      61App    2.152725   137Ap     2.170161   138Ap     2.180014  
     139Ap     2.190703    62App    2.195490    63App    2.211655  
     140Ap     2.222236   141Ap     2.228267    64App    2.236753  
     142Ap     2.243699   143Ap     2.257045   144Ap     2.267141  
      65App    2.295351   145Ap     2.297867   146Ap     2.332460  
      66App    2.335291    67App    2.368749   147Ap     2.369198  
     148Ap     2.378770   149Ap     2.420908   150Ap     2.458014  
      68App    2.480851    69App    2.504643   151Ap     2.506128  
     152Ap     2.515857   153Ap     2.529872    70App    2.540651  
     154Ap     2.543357   155Ap     2.575210    71App    2.592024  
     156Ap     2.604944   157Ap     2.639582   158Ap     2.671164  
     159Ap     2.678559    72App    2.706999   160Ap     2.729912  
     161Ap     2.751678   162Ap     2.797418   163Ap     2.807044  
     164Ap     2.866682    73App    2.884157   165Ap     2.890834  
     166Ap     2.912326   167Ap     2.964073   168Ap     3.017987  
      74App    3.048869   169Ap     3.103595   170Ap     3.111642  
      75App    3.182260    76App    3.190457    77App    3.210292  
      78App    3.234967   171Ap     3.245783    79App    3.272124  
      80App    3.314076   172Ap     3.350056   173Ap     3.353759  
     174Ap     3.387638    81App    3.397218   175Ap     3.420667  
     176Ap     3.434801    82App    3.530950   177Ap     3.553352  
      83App    3.554977    84App    3.555854   178Ap     3.568500  
     179Ap     3.587215   180Ap     3.610897   181Ap     3.622208  
      85App    3.622683    86App    3.626625   182Ap     3.636896  
     183Ap     3.661798    87App    3.696684    88App    3.706667  
      89App    3.720689   184Ap     3.734976   185Ap     3.766789  
      90App    3.802577   186Ap     3.817691   187Ap     3.842781  
      91App    3.847076    92App    3.858044   188Ap     3.881674  
      93App    3.903644   189Ap     3.913921   190Ap     3.920609  
      94App    3.927883   191Ap     3.945318   192Ap     3.966424  
      95App    3.986496   193Ap     3.990154    96App    3.995462  
     194Ap     4.001216   195Ap     4.015890   196Ap     4.090126  
     197Ap     4.118314   198Ap     4.131327    97App    4.166598  
     199Ap     4.172875   200Ap     4.188970    98App    4.210806  
      99App    4.215778   100App    4.218344   201Ap     4.228491  
     202Ap     4.268703   101App    4.302193   203Ap     4.337370  
     204Ap     4.346533   205Ap     4.355865   102App    4.372819  
     206Ap     4.425006   103App    4.429816   207Ap     4.442691  
     208Ap     4.482484   104App    4.509391   209Ap     4.519827  
     105App    4.570794   106App    4.574163   210Ap     4.589140  
     211Ap     4.625140   212Ap     4.640260   107App    4.674652  
     108App    4.685177   109App    4.699035   213Ap     4.715976  
     214Ap     4.739190   215Ap     4.756330   110App    4.781666  
     111App    4.798931   216Ap     4.812704   217Ap     4.819740  
     218Ap     4.847270   219Ap     4.882300   220Ap     4.906470  
     221Ap     4.980889   222Ap     4.994115   112App    5.055762  
     223Ap     5.090571   113App    5.133967   224Ap     5.183347  
     114App    5.185613   225Ap     5.236962   115App    5.253060  
     226Ap     5.300964   227Ap     5.310369   228Ap     5.338947  
     116App    5.341197   229Ap     5.355858   230Ap     5.477240  
     117App    5.490038   231Ap     5.512737   232Ap     5.551063  
     233Ap     5.587396   234Ap     5.723222   235Ap     5.752329  
     118App    5.776137   236Ap     5.844554   237Ap     5.851200  
     238Ap     5.892954   239Ap     5.902839   119App    5.915232  
     240Ap     5.931451   241Ap     5.987163   242Ap     6.125554  
     243Ap     6.210045   120App    6.230058   244Ap     6.239432  
     245Ap     6.267886   246Ap     6.375614   247Ap     6.457832  
     248Ap     6.510024   249Ap     6.720160   121App    6.771013  
     250Ap     6.947686   251Ap     7.191569   122App    7.314839  
     252Ap     7.503179   253Ap     7.533825   123App    7.630272  
     254Ap     7.979026   255Ap     8.027583   124App   10.328582  
     125App   10.367950   256Ap    10.376058   126App   10.382546  
     257Ap    10.402570   127App   10.409227   258Ap    10.420645  
     259Ap    10.451137   260Ap    10.508943   261Ap    10.759581  
     128App   12.858635   262Ap    12.884157   129App   12.904388  
     263Ap    12.974538   264Ap    12.992059   265Ap    17.423304  
     266Ap    24.329530   267Ap    24.407750   268Ap    24.449644  
     269Ap    24.495031   270Ap    24.567735   271Ap    25.226290  
     272Ap    46.242505   130App   84.322706   273Ap    84.447239  
     274Ap    84.648184   275Ap    88.656120   276Ap   289.382327  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09230587037950

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1704398250836903
    Two-Electron Energy =                 371.0168532059672089
    Total Energy =                       -305.0923058703795050



Properties 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:    -2.0387      Y:     0.0063      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0388      Y:     0.0063      Z:     0.0000     Total:     2.0388

  Dipole Moment: [D]
     X:    -5.1820      Y:     0.0160      Z:     0.0000     Total:     5.1821


*** tstop() called on g5 at Tue Nov 13 11:04:14 2018
Module time:
	user time   =     178.03 seconds =       2.97 minutes
	system time =       1.74 seconds =       0.03 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =    4203.27 seconds =      70.05 minutes
	system time =      47.23 seconds =       0.79 minutes
	total time  =       1128 seconds =      18.80 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:04:14 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0923058703795050 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264877162162949 [Eh]
	 Opposite-Spin Energy      =      -1.0116359890062709 [Eh]
	 Correlation Energy        =      -1.3381237052225659 [Eh]
	 Total Energy              =    -306.4304295756020906 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088292387387650 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2139631868075251 [Eh]
	 SCS Correlation Energy    =      -1.3227924255462902 [Eh]
	 SCS Total Energy          =    -306.4150982959258158 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:04:19 2018
Module time:
	user time   =      17.26 seconds =       0.29 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4220.53 seconds =      70.34 minutes
	system time =      47.81 seconds =       0.80 minutes
	total time  =       1133 seconds =      18.88 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43042957560209)

   ==> 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 Nov 13 11:04:19 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.622926000000     2.165063509461     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14566  B =      0.00695  C =      0.00663 [cm^-1]
  Rotational constants: A =   4366.78541  B =    208.24360  C =    198.76488 [MHz]
  Nuclear repulsion =  420.089491047607623

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.7454793599E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    30.56085705746385    3.05609e+01   1.81050e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -376.47529608448627   -4.07036e+02   7.64511e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -88.76171302923528    2.87714e+02   1.03638e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -582.52745087697247   -4.93766e+02   3.77838e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -491.83804784893857    9.06894e+01   6.16625e-02 DIIS
   @DF-RHF iter   5:  -600.21993736362958   -1.08382e+02   1.14764e-02 DIIS
   @DF-RHF iter   6:  -601.24397393482820   -1.02404e+00   5.97500e-03 DIIS
   @DF-RHF iter   7:  -601.62110997564605   -3.77136e-01   1.46218e-03 SOSCF, nmicro = 13
   @DF-RHF iter   8:  -601.65123592738405   -3.01260e-02   4.32115e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.65130290527259   -6.69779e-05   1.62987e-07 SOSCF, nmicro = 12
   @DF-RHF iter  10:  -601.65130290604702   -7.74435e-10   1.29196e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.174723     2Ap   -11.008053     3Ap   -10.990305  
       4Ap   -10.983656     5Ap   -10.962984     6Ap   -10.950439  
       7Ap   -10.939533     8Ap    -7.335782     9Ap    -5.184722  
       1App   -5.183430    10Ap    -5.183282    11Ap    -1.879028  
       2App   -1.878370    12Ap    -1.878227    13Ap    -1.877073  
       3App   -1.877054    14Ap    -1.005224    15Ap    -0.852101  
      16Ap    -0.734992    17Ap    -0.697204    18Ap    -0.547687  
      19Ap    -0.524625    20Ap    -0.481448    21Ap    -0.415635  
      22Ap    -0.359433    23Ap    -0.351843    24Ap    -0.310705  
      25Ap    -0.291914     4App   -0.245676    26Ap    -0.239081  
      27Ap    -0.225014     5App   -0.168244    28Ap    -0.112701  
       6App   -0.075875     7App   -0.002335    29Ap     0.002734  
       8App    0.016135    30Ap     0.062440  

    Virtual:                                                              

      31Ap     0.246978    32Ap     0.253820    33Ap     0.259826  
      34Ap     0.272142     9App    0.272349    35Ap     0.289004  
      36Ap     0.308303    37Ap     0.332608    38Ap     0.355357  
      10App    0.370566    39Ap     0.373634    11App    0.383713  
      40Ap     0.398918    12App    0.400644    41Ap     0.404702  
      13App    0.410377    42Ap     0.420507    14App    0.436800  
      43Ap     0.439438    15App    0.463938    44Ap     0.464503  
      45Ap     0.469714    46Ap     0.485359    47Ap     0.489895  
      48Ap     0.496108    49Ap     0.504959    50Ap     0.508384  
      16App    0.508523    51Ap     0.510377    17App    0.518823  
      18App    0.526868    52Ap     0.531744    53Ap     0.544217  
      54Ap     0.550075    55Ap     0.565344    56Ap     0.570205  
      19App    0.576092    57Ap     0.583679    58Ap     0.593739  
      59Ap     0.618450    20App    0.623639    60Ap     0.628906  
      21App    0.633736    61Ap     0.635740    22App    0.639925  
      23App    0.651772    62Ap     0.653365    24App    0.660808  
      63Ap     0.669879    64Ap     0.670796    25App    0.684216  
      65Ap     0.685794    66Ap     0.702179    26App    0.707248  
      27App    0.716202    67Ap     0.718259    28App    0.731471  
      68Ap     0.732048    69Ap     0.738461    70Ap     0.749773  
      29App    0.753100    71Ap     0.755572    72Ap     0.769165  
      73Ap     0.780106    74Ap     0.782516    75Ap     0.787807  
      30App    0.789277    76Ap     0.791398    31App    0.798648  
      77Ap     0.810642    78Ap     0.814540    79Ap     0.821504  
      80Ap     0.833775    32App    0.839981    81Ap     0.845060  
      33App    0.848987    82Ap     0.855412    34App    0.872970  
      83Ap     0.875544    35App    0.887340    84Ap     0.893532  
      36App    0.908256    85Ap     0.912027    86Ap     0.939652  
      37App    0.950352    87Ap     0.966793    38App    0.976044  
      88Ap     0.980316    89Ap     0.996050    90Ap     1.012353  
      39App    1.019624    91Ap     1.019701    92Ap     1.023807  
      93Ap     1.032172    94Ap     1.058167    95Ap     1.066363  
      40App    1.079422    41App    1.081403    96Ap     1.083660  
      97Ap     1.092997    98Ap     1.100728    42App    1.112825  
      99Ap     1.115530   100Ap     1.123388   101Ap     1.133369  
     102Ap     1.135899    43App    1.141826   103Ap     1.145214  
     104Ap     1.159601   105Ap     1.181274    44App    1.183316  
     106Ap     1.191594   107Ap     1.222958   108Ap     1.229328  
     109Ap     1.238045   110Ap     1.254074    45App    1.255189  
     111Ap     1.277620   112Ap     1.298846    46App    1.321987  
     113Ap     1.325198    47App    1.335038   114Ap     1.370904  
      48App    1.374182   115Ap     1.379080   116Ap     1.389859  
     117Ap     1.394656    49App    1.399151   118Ap     1.414531  
      50App    1.430100   119Ap     1.459788    51App    1.497237  
     120Ap     1.506721    52App    1.514481    53App    1.517928  
     121Ap     1.522214    54App    1.537920   122Ap     1.562551  
      55App    1.568987   123Ap     1.594734   124Ap     1.610219  
      56App    1.613736    57App    1.640932   125Ap     1.655130  
      58App    1.663858   126Ap     1.674075   127Ap     1.682838  
     128Ap     1.695195   129Ap     1.705950   130Ap     1.723544  
      59App    1.746269   131Ap     1.789366   132Ap     1.812036  
      60App    1.816256   133Ap     1.871091    61App    1.875911  
     134Ap     1.878434    62App    1.883097   135Ap     1.906266  
     136Ap     1.908364   137Ap     1.931169    63App    1.933480  
     138Ap     1.946152   139Ap     1.951051   140Ap     1.974627  
     141Ap     1.995892   142Ap     2.055841    64App    2.084961  
     143Ap     2.089286    65App    2.103975   144Ap     2.118211  
      66App    2.120044   145Ap     2.160145    67App    2.182489  
     146Ap     2.192366   147Ap     2.211055    68App    2.230050  
     148Ap     2.243520   149Ap     2.257974   150Ap     2.269014  
     151Ap     2.294070    69App    2.294515   152Ap     2.306603  
      70App    2.332128   153Ap     2.342253   154Ap     2.344476  
     155Ap     2.369574   156Ap     2.414024    71App    2.432712  
     157Ap     2.444298    72App    2.462393   158Ap     2.463554  
     159Ap     2.491965   160Ap     2.580813   161Ap     2.598684  
      73App    2.600603   162Ap     2.645965   163Ap     2.663233  
      74App    2.687070   164Ap     2.711003   165Ap     2.732903  
     166Ap     2.775552    75App    2.803283   167Ap     2.842423  
     168Ap     2.886025   169Ap     2.898325   170Ap     2.913798  
      76App    2.977869   171Ap     2.979095   172Ap     3.004293  
     173Ap     3.055128   174Ap     3.098344    77App    3.144118  
     175Ap     3.178284   176Ap     3.198827    78App    3.277950  
      79App    3.284915    80App    3.305749    81App    3.328655  
     177Ap     3.328849    82App    3.366751    83App    3.410288  
     178Ap     3.440995   179Ap     3.446435   180Ap     3.470411  
      84App    3.494046   181Ap     3.516940   182Ap     3.531963  
      85App    3.623699   183Ap     3.644227    86App    3.647862  
      87App    3.652405   184Ap     3.663988   185Ap     3.684167  
     186Ap     3.705928   187Ap     3.715077    88App    3.719799  
      89App    3.723427   188Ap     3.725282   189Ap     3.750862  
      90App    3.787247    91App    3.801269    92App    3.808302  
     190Ap     3.829137   191Ap     3.857701    93App    3.884519  
     192Ap     3.900108    94App    3.900214   193Ap     3.905908  
      95App    3.910756   194Ap     3.928349   195Ap     3.936118  
      96App    3.941888    97App    3.943829    98App    3.957329  
     196Ap     3.973929   197Ap     3.993381    99App    4.006910  
     198Ap     4.010850   100App    4.027527   199Ap     4.029753  
     200Ap     4.040020   201Ap     4.066854   202Ap     4.079890  
     101App    4.085478   203Ap     4.088489   102App    4.093865  
     204Ap     4.099169   205Ap     4.114364   206Ap     4.193182  
     207Ap     4.216584   208Ap     4.230054   103App    4.263537  
     209Ap     4.281616   210Ap     4.288320   104App    4.306165  
     105App    4.310579   106App    4.314720   211Ap     4.325960  
     212Ap     4.362466   107App    4.398684   213Ap     4.438387  
     214Ap     4.443658   215Ap     4.454179   108App    4.470596  
     109App    4.520148   216Ap     4.524372   217Ap     4.542815  
     218Ap     4.584445   110App    4.605069   219Ap     4.617061  
     111App    4.662812   112App    4.677834   220Ap     4.719868  
     221Ap     4.728459   113App    4.769376   114App    4.780379  
     115App    4.796393   222Ap     4.812626   223Ap     4.836300  
     224Ap     4.852033   116App    4.878862   117App    4.894534  
     225Ap     4.904241   226Ap     4.912672   227Ap     4.941645  
     228Ap     4.977933   229Ap     5.008266   230Ap     5.075613  
     231Ap     5.093745   118App    5.151521   232Ap     5.183723  
     119App    5.226072   233Ap     5.275017   120App    5.281421  
     234Ap     5.329209   235Ap     5.343883   121App    5.348342  
     236Ap     5.394575   237Ap     5.428170   238Ap     5.436904  
     122App    5.438336   239Ap     5.453151   240Ap     5.578766  
     123App    5.588199   241Ap     5.615187   242Ap     5.649997  
     243Ap     5.683264   244Ap     5.819882   245Ap     5.850168  
     124App    5.870106   246Ap     5.935725   247Ap     5.946682  
     248Ap     5.987671   249Ap     6.000763   125App    6.016590  
     250Ap     6.034689   251Ap     6.085200   252Ap     6.227168  
     253Ap     6.306554   126App    6.331640   254Ap     6.339926  
     255Ap     6.363703   256Ap     6.471390   257Ap     6.553343  
     258Ap     6.607778   259Ap     6.818466   127App    6.874620  
     260Ap     7.043076   261Ap     7.294490   128App    7.419381  
     262Ap     7.610701   263Ap     7.634843   129App    7.736357  
     264Ap     8.083281   265Ap     8.133361   266Ap    24.424053  
     267Ap    24.503940   268Ap    24.546249   269Ap    24.592969  
     270Ap    24.665326   271Ap    25.322572   130App   35.649309  
     272Ap    35.755201   273Ap    35.925874   274Ap    44.107378  
     275Ap    46.353599   276Ap   119.141034  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.65130290604702

   => Energetics <=

    Nuclear Repulsion Energy =            420.0894910476076234
    One-Electron Energy =               -1791.7874091383332598
    Two-Electron Energy =                 770.0466151846785579
    Total Energy =                       -601.6513029060470217



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   171.1584      Y:   102.2844      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -180.3477      Y:  -107.4179      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.1893      Y:    -5.1335      Z:     0.0000     Total:    10.5260

  Dipole Moment: [D]
     X:   -23.3568      Y:   -13.0481      Z:     0.0000     Total:    26.7543


*** tstop() called on g5 at Tue Nov 13 11:05:17 2018
Module time:
	user time   =     221.28 seconds =       3.69 minutes
	system time =       2.54 seconds =       0.04 minutes
	total time  =         58 seconds =       0.97 minutes
Total time:
	user time   =    4441.85 seconds =      74.03 minutes
	system time =      50.35 seconds =       0.84 minutes
	total time  =       1191 seconds =      19.85 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:05:17 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.6513029060470217 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5509129941468975 [Eh]
	 Opposite-Spin Energy      =      -1.4089983880270713 [Eh]
	 Correlation Energy        =      -1.9599113821739689 [Eh]
	 Total Energy              =    -603.6112142882209355 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1836376647156325 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6907980656324855 [Eh]
	 SCS Correlation Energy    =      -1.8744357303481181 [Eh]
	 SCS Total Energy          =    -603.5257386363950900 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:05:23 2018
Module time:
	user time   =      21.13 seconds =       0.35 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    4462.98 seconds =      74.38 minutes
	system time =      51.05 seconds =       0.85 minutes
	total time  =       1197 seconds =      19.95 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.61121428822094)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.771663520558        0.000000000000        0.000000000000
        2     -603.611214288221      100.683417559380      100.683417559380

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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   100.683418
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 Nov 13 11:05:24 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.672926000000     2.251666049840     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14436  B =      0.00669  C =      0.00639 [cm^-1]
  Rotational constants: A =   4327.70060  B =    200.49518  C =    191.61785 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.7835040779E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.99584212821037    3.52996e+02   1.80080e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -31.90587722569130   -3.84902e+02   4.59125e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.65305574359840   -2.20747e+02   5.78094e-02 DIIS
   @DF-RHF iter   3:  -266.92181099485958   -1.42688e+01   5.16785e-02 DIIS
   @DF-RHF iter   4:  -269.43836211471410   -2.51655e+00   5.04387e-02 DIIS
   @DF-RHF iter   5:  -272.08239360786558   -2.64403e+00   5.07173e-02 DIIS
   @DF-RHF iter   6:  -272.41600083049576   -3.33607e-01   5.07074e-02 DIIS
   @DF-RHF iter   7:  -289.77018956745172   -1.73542e+01   3.04280e-02 DIIS
   @DF-RHF iter   8:  -292.72542153196929   -2.95523e+00   2.20172e-02 DIIS
   @DF-RHF iter   9:  -296.05088996330915   -3.32547e+00   8.49663e-03 DIIS
   @DF-RHF iter  10:  -296.71575355847665   -6.64864e-01   1.89260e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74308573963327   -2.73322e-02   9.52063e-05 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74358120999227   -4.95470e-04   2.67938e-06 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358169458600   -4.84594e-07   3.07865e-09 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358169458645   -4.54747e-13   7.55799e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464642     2Ap    -5.312827     3Ap    -5.312825  
       1App   -5.312822     4Ap    -2.006726     5Ap    -2.006725  
       2App   -2.006720     3App   -2.006715     6Ap    -2.006715  
       7Ap    -0.607687     4App   -0.126084     8Ap    -0.126058  
       9Ap    -0.126037  

    Virtual:                                                              

      10Ap     0.120578    11Ap     0.147173    12Ap     0.162931  
      13Ap     0.167084    14Ap     0.175071     5App    0.181951  
      15Ap     0.199413    16Ap     0.213061    17Ap     0.225965  
       6App    0.230933    18Ap     0.258060    19Ap     0.258865  
       7App    0.263302    20Ap     0.281388     8App    0.289032  
      21Ap     0.294023    22Ap     0.297838    23Ap     0.304228  
      24Ap     0.322301    25Ap     0.331229     9App    0.331608  
      26Ap     0.349580    27Ap     0.355892    10App    0.358782  
      28Ap     0.369659    11App    0.372092    29Ap     0.378476  
      30Ap     0.382806    12App    0.387966    31Ap     0.388202  
      32Ap     0.391127    33Ap     0.405070    34Ap     0.410780  
      13App    0.413209    35Ap     0.416727    36Ap     0.445115  
      14App    0.448021    37Ap     0.458119    15App    0.465000  
      38Ap     0.477617    16App    0.481566    39Ap     0.492403  
      17App    0.494825    40Ap     0.517194    41Ap     0.522718  
      18App    0.531424    42Ap     0.536533    43Ap     0.542259  
      19App    0.549002    20App    0.556927    44Ap     0.557506  
      45Ap     0.566650    46Ap     0.573019    47Ap     0.589887  
      48Ap     0.598469    21App    0.602882    49Ap     0.610450  
      50Ap     0.622851    22App    0.629476    51Ap     0.629880  
      23App    0.633809    52Ap     0.636192    53Ap     0.638106  
      24App    0.645765    54Ap     0.648237    55Ap     0.659310  
      56Ap     0.660719    25App    0.670201    57Ap     0.671979  
      58Ap     0.686008    59Ap     0.697430    26App    0.697677  
      27App    0.709618    60Ap     0.711633    61Ap     0.721456  
      28App    0.725544    62Ap     0.728132    63Ap     0.753105  
      64Ap     0.756196    29App    0.756702    65Ap     0.765330  
      66Ap     0.774144    30App    0.781348    67Ap     0.798926  
      31App    0.805557    32App    0.821175    68Ap     0.843004  
      33App    0.845354    69Ap     0.856763    34App    0.869931  
      70Ap     0.870381    71Ap     0.877138    72Ap     0.884573  
      35App    0.894803    73Ap     0.904481    74Ap     0.919704  
      75Ap     0.930997    76Ap     0.950691    77Ap     0.956607  
      78Ap     0.967568    36App    0.970982    37App    0.985748  
      79Ap     1.022496    80Ap     1.025093    81Ap     1.039537  
      38App    1.049763    82Ap     1.064151    83Ap     1.066863  
      84Ap     1.082570    85Ap     1.096282    86Ap     1.123837  
      87Ap     1.139902    88Ap     1.167559    89Ap     1.191588  
      39App    1.204372    40App    1.209133    90Ap     1.211474  
      91Ap     1.237062    92Ap     1.250862    41App    1.276529  
      93Ap     1.279233    94Ap     1.291346    95Ap     1.307490  
      42App    1.328984    96Ap     1.329602    43App    1.360950  
      97Ap     1.368977    44App    1.397074    98Ap     1.397829  
      45App    1.412606    99Ap     1.426143   100Ap     1.443779  
      46App    1.446730    47App    1.455360   101Ap     1.458647  
      48App    1.466259    49App    1.476104   102Ap     1.491064  
      50App    1.497614   103Ap     1.498239    51App    1.505033  
     104Ap     1.521617    52App    1.541614   105Ap     1.546605  
     106Ap     1.564356   107Ap     1.572403   108Ap     1.598816  
     109Ap     1.623684    53App    1.640359   110Ap     1.648843  
      54App    1.658237   111Ap     1.662468    55App    1.683157  
     112Ap     1.691629   113Ap     1.698760   114Ap     1.718631  
      56App    1.723632   115Ap     1.731055    57App    1.732092  
     116Ap     1.748660    58App    1.753359   117Ap     1.772225  
     118Ap     1.812405   119Ap     1.832334   120Ap     1.865167  
     121Ap     1.895224   122Ap     1.918297    59App    1.945327  
     123Ap     1.956681   124Ap     1.977756    60App    1.978122  
      61App    1.999944    62App    2.017219   125Ap     2.036849  
      63App    2.055607   126Ap     2.057130   127Ap     2.084274  
      64App    2.105637   128Ap     2.108330   129Ap     2.126620  
     130Ap     2.148863   131Ap     2.162280    65App    2.182071  
     132Ap     2.186253   133Ap     2.209113   134Ap     2.241250  
     135Ap     2.259112    66App    2.300578   136Ap     2.304876  
     137Ap     2.314239   138Ap     2.343182   139Ap     2.388306  
     140Ap     2.415846   141Ap     2.439754    67App    2.447221  
     142Ap     2.456307   143Ap     2.498233   144Ap     2.507366  
     145Ap     2.581768   146Ap     2.626271   147Ap     2.703807  
     148Ap     2.727828   149Ap     2.760008    68App    2.851018  
     150Ap     2.854939   151Ap     2.880364   152Ap     2.905286  
     153Ap     2.956719   154Ap     3.043085    69App    3.102774  
     155Ap     3.253444   156Ap     3.323966    70App    3.452543  
     157Ap     3.567512    71App    3.575937    72App    3.594358  
     158Ap     3.597511   159Ap     3.613197   160Ap     3.665318  
      73App    3.689102    74App    3.696768    75App    3.719783  
      76App    3.733538    77App    3.755811   161Ap     3.765023  
      78App    3.776045   162Ap     3.782722    79App    3.789965  
     163Ap     3.803856    80App    3.830791   164Ap     3.841854  
     165Ap     3.844263   166Ap     3.868964    81App    3.872919  
     167Ap     3.901004   168Ap     3.937907   169Ap     4.014220  
     170Ap     4.055026    82App    4.067826    83App    4.154325  
     171Ap     4.155281   172Ap     4.174718    84App    4.196283  
      85App    4.215561   173Ap     4.217968   174Ap     4.233564  
     175Ap     4.237197   176Ap     4.248736    86App    4.258370  
     177Ap     4.260968   178Ap     4.274244    87App    4.307700  
      88App    4.345079   179Ap     4.357161    89App    4.371207  
      90App    4.382744   180Ap     4.383008    91App    4.390169  
      92App    4.399635   181Ap     4.400782   182Ap     4.410934  
     183Ap     4.446516    93App    4.448326   184Ap     4.505220  
     185Ap     4.546680   186Ap     4.593654   187Ap     4.646399  
     188Ap     4.671121   189Ap     4.687146   190Ap     4.710501  
     191Ap     4.733034    94App    4.734973   192Ap     4.743004  
      95App    4.761681   193Ap     4.772062   194Ap     4.793327  
      96App    4.799260    97App    4.814087   195Ap     4.817177  
      98App    4.824727   196Ap     4.841885    99App    4.845475  
     100App    4.855081   197Ap     4.864872   101App    4.865124  
     198Ap     4.873694   102App    4.889194   199Ap     4.921084  
     200Ap     4.937953   103App    4.971802   201Ap     4.984432  
     104App    4.984890   202Ap     5.028859   203Ap     5.041794  
     105App    5.050905   204Ap     5.058091   205Ap     5.085720  
     106App    5.089386   206Ap     5.097313   107App    5.122099  
     207Ap     5.154234   108App    5.164536   208Ap     5.170050  
     209Ap     5.177497   109App    5.177645   210Ap     5.215091  
     110App    5.228411   111App    5.243613   211Ap     5.250789  
     212Ap     5.302903   213Ap     5.337018   214Ap     5.375821  
     112App    5.386900   113App    5.416434   114App    5.506437  
     115App    5.527478   116App    5.553571   215Ap     5.556281  
     216Ap     5.627418   217Ap     5.632309   218Ap     5.668837  
     117App    5.798408   118App    5.820993   219Ap     5.823319  
     220Ap     5.888992   221Ap     5.923455   119App    5.930547  
     222Ap     5.998980   120App    6.016528   121App    6.046855  
     122App    6.133990   223Ap     6.158383   224Ap     6.171998  
     225Ap     6.248021   226Ap     6.348066   227Ap     6.357927  
     123App    6.386061   228Ap     6.470616   229Ap     6.493159  
     230Ap     6.551410   231Ap     6.588615   124App    6.672899  
     232Ap     6.686148   233Ap     6.817414   234Ap     6.881196  
     235Ap     7.015701   125App    7.062538   236Ap     7.136198  
     237Ap     7.203442   238Ap     7.221155   239Ap     7.262605  
     240Ap     7.333896   241Ap     7.406324   242Ap     7.598597  
     243Ap     7.669837   126App    7.803833   244Ap     7.805407  
     245Ap     7.832404   246Ap     7.882759   247Ap     7.887235  
     248Ap     8.013325   249Ap     8.091883   250Ap     8.239702  
     251Ap     8.313740   252Ap     8.362086   253Ap     8.565382  
     127App    9.425127   254Ap     9.815256   128App    9.835556  
     255Ap     9.972097   256Ap    10.046736   129App   10.111950  
     257Ap    10.535306   258Ap    10.759635   259Ap    10.950128  
     260Ap    11.047693   261Ap    11.065677   262Ap    11.125732  
     263Ap    11.551842   264Ap    12.093406   265Ap    19.832727  
     130App   35.515764   266Ap    35.613240   267Ap    35.774297  
     268Ap    43.956601   269Ap    66.800437   270Ap    66.884562  
     271Ap    66.920732   272Ap    67.025023   273Ap    67.064587  
     274Ap    67.763256   275Ap   119.005899   276Ap   127.459839  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358169458645

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6419988404502419
    Two-Electron Energy =                 227.8984171458638173
    Total Energy =                       -296.7435816945863962



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   173.5206      Y:   106.3758      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -180.4611      Y:  -110.6297      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.9405      Y:    -4.2539      Z:     0.0000     Total:     8.1404

  Dipole Moment: [D]
     X:   -17.6409      Y:   -10.8124      Z:     0.0000     Total:    20.6908


*** tstop() called on g5 at Tue Nov 13 11:06:10 2018
Module time:
	user time   =     173.94 seconds =       2.90 minutes
	system time =       1.20 seconds =       0.02 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =    4637.72 seconds =      77.30 minutes
	system time =      52.28 seconds =       0.87 minutes
	total time  =       1244 seconds =      20.73 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:06:10 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435816945864531 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2129538701798705 [Eh]
	 Opposite-Spin Energy      =      -0.3841734305694879 [Eh]
	 Correlation Energy        =      -0.5971273007493585 [Eh]
	 Total Energy              =    -297.3407089953358309 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709846233932902 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4610081166833855 [Eh]
	 SCS Correlation Energy    =      -0.5319927400766756 [Eh]
	 SCS Total Energy          =    -297.2755744346631559 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:06:14 2018
Module time:
	user time   =      14.70 seconds =       0.24 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4652.43 seconds =      77.54 minutes
	system time =      52.75 seconds =       0.88 minutes
	total time  =       1248 seconds =      20.80 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34070899533583)

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


*** tstart() called on g5
*** at Tue Nov 13 11:06:14 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.672926000000     2.251666049840     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14436  B =      0.00669  C =      0.00639 [cm^-1]
  Rotational constants: A =   4327.70060  B =    200.49518  C =    191.61785 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.7835040779E-07.
  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:  -311.02727862015968   -3.11027e+02   3.02361e-02 
   @DF-RHF iter   1:  -304.81913761523299    6.20814e+00   4.29062e-03 
   @DF-RHF iter   2:  -305.00157506717471   -1.82437e-01   2.93821e-03 DIIS
   @DF-RHF iter   3:  -305.08265568082925   -8.10806e-02   8.16302e-04 DIIS
   @DF-RHF iter   4:  -305.09159712734498   -8.94145e-03   2.03360e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09245035719681   -8.53230e-04   1.04310e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09245037789299   -2.06962e-08   1.03045e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09245037789236    6.25278e-13   3.48863e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.286902     2Ap   -11.110146     3Ap   -11.081195  
       4Ap   -11.081157     5Ap   -11.054531     6Ap   -11.044583  
       7Ap   -11.044479     8Ap    -1.105815     9Ap    -0.946592  
      10Ap    -0.830778    11Ap    -0.792695    12Ap    -0.642618  
      13Ap    -0.617656    14Ap    -0.509018    15Ap    -0.456838  
      16Ap    -0.448888    17Ap    -0.405586    18Ap    -0.386919  
       1App   -0.344007    19Ap    -0.333818    20Ap    -0.322961  
       2App   -0.265392    21Ap    -0.196863     3App   -0.170901  
       4App   -0.089340  

    Virtual:                                                              

      22Ap     0.119814    23Ap     0.139911     5App    0.146729  
      24Ap     0.184984    25Ap     0.195268    26Ap     0.200496  
      27Ap     0.219224    28Ap     0.233210    29Ap     0.258746  
      30Ap     0.267527    31Ap     0.274598     6App    0.276296  
       7App    0.283580    32Ap     0.297582    33Ap     0.303323  
       8App    0.310155     9App    0.315197    34Ap     0.317298  
      10App    0.322286    35Ap     0.325177    11App    0.334858  
      36Ap     0.336577    12App    0.354517    37Ap     0.359490  
      38Ap     0.379488    39Ap     0.387595    40Ap     0.393713  
      13App    0.403296    41Ap     0.403698    42Ap     0.418334  
      43Ap     0.428850    14App    0.432182    44Ap     0.436517  
      15App    0.437205    45Ap     0.446158    46Ap     0.454825  
      47Ap     0.465487    16App    0.477063    48Ap     0.477482  
      49Ap     0.497530    50Ap     0.503460    51Ap     0.510135  
      52Ap     0.525189    53Ap     0.532164    54Ap     0.542770  
      17App    0.543205    18App    0.548489    55Ap     0.555575  
      19App    0.559066    20App    0.566787    56Ap     0.569352  
      21App    0.580244    57Ap     0.589466    58Ap     0.598538  
      22App    0.603079    59Ap     0.605025    23App    0.612611  
      60Ap     0.623275    24App    0.626016    61Ap     0.631467  
      62Ap     0.645915    25App    0.652754    63Ap     0.655923  
      64Ap     0.664307    65Ap     0.675787    66Ap     0.687393  
      67Ap     0.696114    68Ap     0.697016    26App    0.701925  
      69Ap     0.706765    27App    0.718044    70Ap     0.727969  
      71Ap     0.733782    72Ap     0.739897    73Ap     0.749487  
      28App    0.754557    74Ap     0.761007    29App    0.770322  
      75Ap     0.773991    30App    0.803854    76Ap     0.819082  
      31App    0.824488    32App    0.831216    77Ap     0.834744  
      33App    0.838504    78Ap     0.855511    34App    0.870703  
      79Ap     0.871911    80Ap     0.889375    81Ap     0.906807  
      35App    0.909056    82Ap     0.914084    83Ap     0.921380  
      36App    0.928055    84Ap     0.928363    85Ap     0.937828  
      86Ap     0.944021    87Ap     0.965881    88Ap     0.976934  
      37App    0.986848    38App    0.990339    89Ap     0.991030  
      90Ap     1.006771    91Ap     1.009616    92Ap     1.019986  
      93Ap     1.034562    39App    1.040218    94Ap     1.042206  
      95Ap     1.053230    96Ap     1.056546    40App    1.065304  
      97Ap     1.070654    98Ap     1.085205    41App    1.090508  
      99Ap     1.098745   100Ap     1.104943   101Ap     1.130932  
     102Ap     1.138858   103Ap     1.156477    42App    1.160748  
     104Ap     1.172864   105Ap     1.203076   106Ap     1.212562  
      43App    1.233693    44App    1.244573   107Ap     1.244960  
      45App    1.273606   108Ap     1.282796   109Ap     1.296199  
     110Ap     1.299750    46App    1.309275   111Ap     1.323271  
      47App    1.342092   112Ap     1.390763    48App    1.406329  
      49App    1.424606   113Ap     1.430159    50App    1.438892  
     114Ap     1.483368   115Ap     1.506742    51App    1.520081  
      52App    1.546402   116Ap     1.559682   117Ap     1.574841  
     118Ap     1.591693   119Ap     1.606549   120Ap     1.619798  
     121Ap     1.628620    53App    1.650751   122Ap     1.720459  
      54App    1.722898   123Ap     1.727025    55App    1.782717  
     124Ap     1.788180   125Ap     1.797323   126Ap     1.816598  
      56App    1.830736   127Ap     1.840036   128Ap     1.848293  
     129Ap     1.863921   130Ap     1.879949   131Ap     1.916270  
      57App    1.984745   132Ap     1.992483    58App    2.001243  
     133Ap     2.001453    59App    2.023855   134Ap     2.066452  
     135Ap     2.105283    60App    2.131320   136Ap     2.136733  
      61App    2.145121   137Ap     2.166202   138Ap     2.174507  
     139Ap     2.191935    62App    2.193329    63App    2.200585  
     140Ap     2.217555   141Ap     2.226549    64App    2.234607  
     142Ap     2.243341   143Ap     2.250185    65App    2.269695  
     144Ap     2.277822   145Ap     2.295192   146Ap     2.325526  
      66App    2.335146   147Ap     2.362416    67App    2.370063  
     148Ap     2.378418   149Ap     2.409135   150Ap     2.442744  
      68App    2.475105   151Ap     2.494015    69App    2.507722  
     152Ap     2.511265   153Ap     2.525268   154Ap     2.529736  
      70App    2.531335   155Ap     2.573214    71App    2.590665  
     156Ap     2.594450   157Ap     2.638751   158Ap     2.662051  
     159Ap     2.671373    72App    2.707034   160Ap     2.717812  
     161Ap     2.747788   162Ap     2.792932   163Ap     2.802706  
     164Ap     2.845145    73App    2.882890   165Ap     2.886311  
     166Ap     2.909762   167Ap     2.962385   168Ap     3.010124  
      74App    3.048723   169Ap     3.091676   170Ap     3.109167  
      75App    3.182159    76App    3.190321    77App    3.210049  
      78App    3.234739   171Ap     3.241860    79App    3.271531  
      80App    3.313350   172Ap     3.349322   173Ap     3.353733  
     174Ap     3.382311    81App    3.396194   175Ap     3.420091  
     176Ap     3.434339    82App    3.530704   177Ap     3.551435  
      83App    3.554615    84App    3.555550   178Ap     3.568157  
     179Ap     3.586755   180Ap     3.611145   181Ap     3.621775  
      85App    3.622420    86App    3.626269   182Ap     3.636597  
     183Ap     3.660085    87App    3.696170    88App    3.705807  
      89App    3.719195   184Ap     3.733783   185Ap     3.765642  
      90App    3.802331   186Ap     3.817883   187Ap     3.841465  
      91App    3.846941    92App    3.857842   188Ap     3.881362  
      93App    3.902677   189Ap     3.914207   190Ap     3.919908  
      94App    3.927687   191Ap     3.945376   192Ap     3.965332  
      95App    3.985694   193Ap     3.989677    96App    3.995274  
     194Ap     4.001200   195Ap     4.014428   196Ap     4.088317  
     197Ap     4.118289   198Ap     4.130870    97App    4.166407  
     199Ap     4.171739   200Ap     4.187951    98App    4.210645  
      99App    4.215592   100App    4.218119   201Ap     4.227933  
     202Ap     4.267924   101App    4.301888   203Ap     4.334935  
     204Ap     4.346138   205Ap     4.356053   102App    4.372569  
     206Ap     4.423379   103App    4.429401   207Ap     4.441282  
     208Ap     4.477004   104App    4.509287   209Ap     4.518395  
     105App    4.570687   210Ap     4.571836   106App    4.573956  
     211Ap     4.624762   212Ap     4.636049   107App    4.674600  
     108App    4.685081   109App    4.698846   213Ap     4.715689  
     214Ap     4.736544   215Ap     4.754842   110App    4.781399  
     111App    4.798808   216Ap     4.812423   217Ap     4.819337  
     218Ap     4.845799   219Ap     4.880330   220Ap     4.901563  
     221Ap     4.980241   222Ap     4.991127   112App    5.055484  
     223Ap     5.090198   113App    5.133920   224Ap     5.182420  
     114App    5.185610   225Ap     5.236884   115App    5.252985  
     226Ap     5.300495   227Ap     5.307982   228Ap     5.338136  
     116App    5.341135   229Ap     5.354271   230Ap     5.474734  
     117App    5.489958   231Ap     5.510192   232Ap     5.547824  
     233Ap     5.586597   234Ap     5.723106   235Ap     5.752227  
     118App    5.775967   236Ap     5.844115   237Ap     5.850686  
     238Ap     5.892564   239Ap     5.902084   119App    5.912275  
     240Ap     5.923781   241Ap     5.986220   242Ap     6.123475  
     243Ap     6.209905   120App    6.229836   244Ap     6.239003  
     245Ap     6.266751   246Ap     6.375390   247Ap     6.456583  
     248Ap     6.507856   249Ap     6.719023   121App    6.770552  
     250Ap     6.947525   251Ap     7.190182   122App    7.315123  
     252Ap     7.495294   253Ap     7.533550   123App    7.630154  
     254Ap     7.975858   255Ap     8.024438   124App   10.319409  
     125App   10.361387   256Ap    10.368660   126App   10.375159  
     257Ap    10.393421   127App   10.396281   258Ap    10.408000  
     259Ap    10.436696   260Ap    10.484146   261Ap    10.711703  
     128App   12.850923   262Ap    12.874495   129App   12.895573  
     263Ap    12.962322   264Ap    12.977230   265Ap    17.396397  
     266Ap    24.328704   267Ap    24.406905   268Ap    24.449065  
     269Ap    24.493465   270Ap    24.567635   271Ap    25.225452  
     272Ap    46.237234   130App   84.312367   273Ap    84.427088  
     274Ap    84.615925   275Ap    88.624091   276Ap   289.357554  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09245037789236

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1681077093710428
    Two-Electron Energy =                 371.0143765827418179
    Total Energy =                       -305.0924503778923622



Properties 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:    -2.0411      Y:     0.0045      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0411      Y:     0.0045      Z:     0.0000     Total:     2.0411

  Dipole Moment: [D]
     X:    -5.1879      Y:     0.0115      Z:     0.0000     Total:     5.1879


*** tstop() called on g5 at Tue Nov 13 11:07:06 2018
Module time:
	user time   =     165.90 seconds =       2.76 minutes
	system time =       1.66 seconds =       0.03 minutes
	total time  =         52 seconds =       0.87 minutes
Total time:
	user time   =    4818.36 seconds =      80.31 minutes
	system time =      54.41 seconds =       0.91 minutes
	total time  =       1300 seconds =      21.67 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:07:06 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0924503778923622 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264914298218352 [Eh]
	 Opposite-Spin Energy      =      -1.0116105982346668 [Eh]
	 Correlation Energy        =      -1.3381020280565021 [Eh]
	 Total Energy              =    -306.4305524059488448 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088304766072784 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2139327178816002 [Eh]
	 SCS Correlation Energy    =      -1.3227631944888785 [Eh]
	 SCS Total Energy          =    -306.4152135723812194 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:07:11 2018
Module time:
	user time   =      17.62 seconds =       0.29 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4835.98 seconds =      80.60 minutes
	system time =      55.00 seconds =       0.92 minutes
	total time  =       1305 seconds =      21.75 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43055240594884)

   ==> 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 Nov 13 11:07:11 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.672926000000     2.251666049840     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14436  B =      0.00669  C =      0.00639 [cm^-1]
  Rotational constants: A =   4327.70060  B =    200.49518  C =    191.61785 [MHz]
  Nuclear repulsion =  416.183779215310722

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.7835040779E-07.
  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:    30.60835869679055    3.06084e+01   1.80147e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -376.09926997802950   -4.06708e+02   7.62670e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -85.12315994386461    2.90976e+02   1.02990e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -582.42889409695090   -4.97306e+02   3.75645e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -490.52476357598778    9.19041e+01   6.19737e-02 DIIS
   @DF-RHF iter   5:  -600.25808580799821   -1.09733e+02   1.13771e-02 DIIS
   @DF-RHF iter   6:  -601.26352023356412   -1.00543e+00   5.89260e-03 DIIS
   @DF-RHF iter   7:  -601.63436240637702   -3.70842e-01   1.45617e-03 SOSCF, nmicro = 13
   @DF-RHF iter   8:  -601.66451011264098   -3.01477e-02   4.32799e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.66457769539863   -6.75828e-05   1.56350e-07 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.66457769610577   -7.07132e-10   8.81201e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.172940     2Ap   -11.006356     3Ap   -10.989334  
       4Ap   -10.982688     5Ap   -10.961620     6Ap   -10.948993  
       7Ap   -10.938541     8Ap    -7.335930     9Ap    -5.184440  
       1App   -5.183822    10Ap    -5.183693    11Ap    -1.878590  
       2App   -1.878267    12Ap    -1.878145    13Ap    -1.877667  
       3App   -1.877654    14Ap    -1.000969    15Ap    -0.850790  
      16Ap    -0.733871    17Ap    -0.695538    18Ap    -0.545972  
      19Ap    -0.522592    20Ap    -0.480923    21Ap    -0.414218  
      22Ap    -0.358351    23Ap    -0.350434    24Ap    -0.309649  
      25Ap    -0.288713     4App   -0.243732    26Ap    -0.236554  
      27Ap    -0.223374     5App   -0.165245    28Ap    -0.107174  
       6App   -0.074928     7App   -0.001302    29Ap     0.001714  
       8App    0.016241    30Ap     0.050726  

    Virtual:                                                              

      31Ap     0.246076    32Ap     0.254243    33Ap     0.260067  
       9App    0.272353    34Ap     0.272538    35Ap     0.289522  
      36Ap     0.308500    37Ap     0.333371    38Ap     0.355809  
      10App    0.371464    39Ap     0.373331    11App    0.383715  
      40Ap     0.399236    12App    0.401959    41Ap     0.405260  
      13App    0.410973    42Ap     0.420927    14App    0.436711  
      43Ap     0.439543    15App    0.462926    44Ap     0.464658  
      45Ap     0.469029    46Ap     0.485462    47Ap     0.489320  
      48Ap     0.494353    49Ap     0.505003    16App    0.506555  
      50Ap     0.508021    51Ap     0.510651    17App    0.519653  
      18App    0.526676    52Ap     0.532296    53Ap     0.544644  
      54Ap     0.549190    55Ap     0.565133    56Ap     0.570272  
      19App    0.576129    57Ap     0.584192    58Ap     0.593542  
      59Ap     0.618363    20App    0.624328    60Ap     0.628857  
      21App    0.634228    61Ap     0.636044    22App    0.640764  
      23App    0.651826    62Ap     0.654108    24App    0.661111  
      63Ap     0.670290    64Ap     0.670561    25App    0.684716  
      65Ap     0.686184    66Ap     0.703052    26App    0.706289  
      27App    0.716424    67Ap     0.718656    28App    0.730598  
      68Ap     0.731690    69Ap     0.737684    70Ap     0.750515  
      29App    0.753824    71Ap     0.755063    72Ap     0.769426  
      73Ap     0.781426    74Ap     0.784468    75Ap     0.788905  
      30App    0.790628    76Ap     0.793541    31App    0.799073  
      77Ap     0.809544    78Ap     0.815077    79Ap     0.823185  
      80Ap     0.833636    32App    0.839172    81Ap     0.844396  
      33App    0.848061    82Ap     0.853104    34App    0.870917  
      83Ap     0.874083    35App    0.886075    84Ap     0.891884  
      85Ap     0.908997    36App    0.909209    86Ap     0.938913  
      37App    0.949732    87Ap     0.965378    38App    0.974706  
      88Ap     0.979382    89Ap     0.996962    90Ap     1.009602  
      39App    1.019391    91Ap     1.020362    92Ap     1.024244  
      93Ap     1.031478    94Ap     1.057350    95Ap     1.066253  
      40App    1.079176    96Ap     1.080617    41App    1.081240  
      97Ap     1.093332    98Ap     1.100870    42App    1.108823  
      99Ap     1.114808   100Ap     1.123153   101Ap     1.132234  
     102Ap     1.135699    43App    1.141118   103Ap     1.146317  
     104Ap     1.159123   105Ap     1.182584    44App    1.184041  
     106Ap     1.192579   107Ap     1.224307   108Ap     1.229833  
     109Ap     1.238967   110Ap     1.252031    45App    1.253254  
     111Ap     1.274874   112Ap     1.300238   113Ap     1.320915  
      46App    1.322786    47App    1.336158   114Ap     1.366880  
      48App    1.375208   115Ap     1.378981   116Ap     1.387910  
     117Ap     1.397183    49App    1.400557   118Ap     1.413791  
      50App    1.435757   119Ap     1.447667    51App    1.498046  
     120Ap     1.505933    52App    1.513516    53App    1.517595  
     121Ap     1.524362    54App    1.533154   122Ap     1.558016  
      55App    1.567289   123Ap     1.595554   124Ap     1.604449  
      56App    1.609647    57App    1.637911   125Ap     1.651516  
      58App    1.657134   126Ap     1.677966   127Ap     1.683088  
     128Ap     1.695505   129Ap     1.699086   130Ap     1.718994  
      59App    1.747548   131Ap     1.788407   132Ap     1.812111  
      60App    1.815054   133Ap     1.865816    61App    1.870569  
     134Ap     1.877745    62App    1.882647   135Ap     1.904484  
     136Ap     1.909503   137Ap     1.929425    63App    1.932933  
     138Ap     1.943199   139Ap     1.953552   140Ap     1.974955  
     141Ap     1.992141   142Ap     2.054702    64App    2.085337  
     143Ap     2.089699    65App    2.104995   144Ap     2.112170  
      66App    2.121012   145Ap     2.162588    67App    2.179080  
     146Ap     2.192388   147Ap     2.205902    68App    2.227397  
     148Ap     2.243181   149Ap     2.259238   150Ap     2.264669  
     151Ap     2.283989    69App    2.294822   152Ap     2.297427  
      70App    2.333141   153Ap     2.340316   154Ap     2.343538  
     155Ap     2.369897   156Ap     2.413033    71App    2.433720  
     157Ap     2.439644    72App    2.462971   158Ap     2.464207  
     159Ap     2.492907   160Ap     2.570660   161Ap     2.599960  
      73App    2.605843   162Ap     2.641214   163Ap     2.664501  
      74App    2.689205   164Ap     2.709226   165Ap     2.733980  
     166Ap     2.776384    75App    2.805057   167Ap     2.843143  
     168Ap     2.886564   169Ap     2.899408   170Ap     2.910603  
      76App    2.978403   171Ap     2.980684   172Ap     3.004219  
     173Ap     3.056773   174Ap     3.096274    77App    3.145279  
     175Ap     3.183013   176Ap     3.199070    78App    3.279144  
      79App    3.286103    80App    3.306832    81App    3.329658  
     177Ap     3.329940    82App    3.367757    83App    3.411338  
     178Ap     3.441943   179Ap     3.447568   180Ap     3.469325  
      84App    3.494978   181Ap     3.517741   182Ap     3.532481  
      85App    3.624738   183Ap     3.647168    86App    3.648585  
      87App    3.653629   184Ap     3.664460   185Ap     3.685091  
     186Ap     3.704091   187Ap     3.715661    88App    3.721124  
     188Ap     3.723492    89App    3.723979   189Ap     3.753257  
      90App    3.787946    91App    3.801007    92App    3.808842  
     190Ap     3.829216   191Ap     3.856619    93App    3.883856  
     192Ap     3.895708    94App    3.899162   193Ap     3.901484  
      95App    3.907820   194Ap     3.925799   195Ap     3.932263  
      96App    3.937470    97App    3.944224    98App    3.958702  
     196Ap     3.967760   197Ap     3.988296    99App    4.006465  
     198Ap     4.012667   100App    4.027502   199Ap     4.030327  
     200Ap     4.040710   201Ap     4.054746   202Ap     4.069658  
     101App    4.085915   203Ap     4.086449   102App    4.095294  
     204Ap     4.100374   205Ap     4.114708   206Ap     4.191913  
     207Ap     4.218154   208Ap     4.230573   103App    4.264406  
     209Ap     4.286603   210Ap     4.291885   104App    4.307206  
     105App    4.311626   106App    4.316037   211Ap     4.330762  
     212Ap     4.362242   107App    4.399671   213Ap     4.436290  
     214Ap     4.444544   215Ap     4.456324   108App    4.471485  
     109App    4.520937   216Ap     4.525182   217Ap     4.543054  
     218Ap     4.583432   110App    4.605947   219Ap     4.616361  
     111App    4.664037   112App    4.678755   220Ap     4.720663  
     221Ap     4.730427   113App    4.770621   114App    4.781361  
     115App    4.797561   222Ap     4.813633   223Ap     4.834489  
     224Ap     4.850949   116App    4.879808   117App    4.895590  
     225Ap     4.905146   226Ap     4.913747   227Ap     4.941284  
     228Ap     4.977273   229Ap     5.004577   230Ap     5.076250  
     231Ap     5.092973   118App    5.152548   232Ap     5.184438  
     119App    5.227090   233Ap     5.275638   120App    5.282742  
     234Ap     5.318988   235Ap     5.340991   121App    5.349375  
     236Ap     5.395204   237Ap     5.418824   238Ap     5.438485  
     122App    5.439454   239Ap     5.450292   240Ap     5.576334  
     123App    5.589141   241Ap     5.615184   242Ap     5.647982  
     243Ap     5.683244   244Ap     5.820674   245Ap     5.851353  
     124App    5.871310   246Ap     5.936477   247Ap     5.947732  
     248Ap     5.988404   249Ap     6.002212   125App    6.018119  
     250Ap     6.029610   251Ap     6.085427   252Ap     6.226665  
     253Ap     6.307828   126App    6.335908   254Ap     6.340890  
     255Ap     6.363846   256Ap     6.472555   257Ap     6.554138  
     258Ap     6.607396   259Ap     6.818749   127App    6.877535  
     260Ap     7.045005   261Ap     7.296144   128App    7.423797  
     262Ap     7.605332   263Ap     7.637214   129App    7.739851  
     264Ap     8.083901   265Ap     8.134360   266Ap    24.424409  
     267Ap    24.504241   268Ap    24.547037   269Ap    24.593037  
     270Ap    24.666366   271Ap    25.323049   130App   35.644919  
     272Ap    35.742435   273Ap    35.903092   274Ap    44.085465  
     275Ap    46.350701   276Ap   119.135179  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.66457769610577

   => Energetics <=

    Nuclear Repulsion Energy =            416.1837792153107216
    One-Electron Energy =               -1784.0680573122790520
    Two-Electron Energy =                 766.2197004008625072
    Total Energy =                       -601.6645776961057663



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   173.5206      Y:   106.3758      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -182.6349      Y:  -111.4809      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.1144      Y:    -5.1051      Z:     0.0000     Total:    10.4467

  Dipole Moment: [D]
     X:   -23.1664      Y:   -12.9759      Z:     0.0000     Total:    26.5529


*** tstop() called on g5 at Tue Nov 13 11:08:11 2018
Module time:
	user time   =     217.68 seconds =       3.63 minutes
	system time =       2.67 seconds =       0.04 minutes
	total time  =         60 seconds =       1.00 minutes
Total time:
	user time   =    5053.69 seconds =      84.23 minutes
	system time =      57.67 seconds =       0.96 minutes
	total time  =       1365 seconds =      22.75 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:08:11 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.6645776961057663 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5493214775844926 [Eh]
	 Opposite-Spin Energy      =      -1.4069963277860795 [Eh]
	 Correlation Energy        =      -1.9563178053705721 [Eh]
	 Total Energy              =    -603.6208955014762978 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1831071591948308 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6883955933432955 [Eh]
	 SCS Correlation Energy    =      -1.8715027525381263 [Eh]
	 SCS Total Energy          =    -603.5360804486439292 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:08:17 2018
Module time:
	user time   =      21.34 seconds =       0.36 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    5075.03 seconds =      84.58 minutes
	system time =      58.32 seconds =       0.97 minutes
	total time  =       1371 seconds =      22.85 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.62089550147630)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.771261401285        0.000000000000        0.000000000000
        2     -603.620895501476       94.356030605770       94.356030605770

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    94.356031
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 Nov 13 11:08:17 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.722926000000     2.338268590218     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14311  B =      0.00644  C =      0.00616 [cm^-1]
  Rotational constants: A =   4290.35590  B =    193.11310  C =    184.79528 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8151712327E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.98977449944834    3.52990e+02   1.79251e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -31.68378115308718   -3.84674e+02   4.67134e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.66727004275165   -2.20983e+02   5.77577e-02 DIIS
   @DF-RHF iter   3:  -267.30161284678098   -1.46343e+01   5.14124e-02 DIIS
   @DF-RHF iter   4:  -270.13477886013760   -2.83317e+00   5.02014e-02 DIIS
   @DF-RHF iter   5:  -274.06133693875415   -3.92656e+00   5.01123e-02 DIIS
   @DF-RHF iter   6:  -279.12628035975445   -5.06494e+00   4.57557e-02 DIIS
   @DF-RHF iter   7:  -290.31150011563784   -1.11852e+01   2.89546e-02 DIIS
   @DF-RHF iter   8:  -293.19206532622388   -2.88057e+00   2.05935e-02 DIIS
   @DF-RHF iter   9:  -296.11261717178115   -2.92055e+00   8.09901e-03 DIIS
   @DF-RHF iter  10:  -296.73125647220758   -6.18639e-01   1.04560e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74341902021712   -1.21625e-02   5.25948e-05 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74358063670877   -1.61616e-04   9.20291e-07 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358069461846   -5.79097e-08   3.68991e-10 SOSCF, nmicro = 8
   @DF-RHF iter  14:  -296.74358069461806    3.97904e-13   7.70518e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464637     2Ap    -5.312822     3Ap    -5.312820  
       1App   -5.312817     4Ap    -2.006721     5Ap    -2.006720  
       2App   -2.006716     3App   -2.006710     6Ap    -2.006710  
       7Ap    -0.607685     4App   -0.126084     8Ap    -0.126058  
       9Ap    -0.126035  

    Virtual:                                                              

      10Ap     0.119734    11Ap     0.146506    12Ap     0.162497  
      13Ap     0.167325    14Ap     0.175320     5App    0.182388  
      15Ap     0.198781    16Ap     0.211860    17Ap     0.225068  
       6App    0.229274    18Ap     0.256742    19Ap     0.257810  
       7App    0.262127    20Ap     0.279689     8App    0.287879  
      21Ap     0.293135    22Ap     0.296990    23Ap     0.303173  
      24Ap     0.320997     9App    0.331136    25Ap     0.331245  
      26Ap     0.348207    27Ap     0.355782    10App    0.357290  
      28Ap     0.368434    11App    0.370461    29Ap     0.376798  
      30Ap     0.380038    12App    0.386280    31Ap     0.388009  
      32Ap     0.389726    33Ap     0.405423    34Ap     0.410031  
      13App    0.412208    35Ap     0.415598    36Ap     0.442834  
      14App    0.445964    37Ap     0.456601    15App    0.463285  
      38Ap     0.476523    16App    0.480544    39Ap     0.491058  
      17App    0.493552    40Ap     0.515683    41Ap     0.521307  
      18App    0.529577    42Ap     0.534647    43Ap     0.540768  
      19App    0.548147    44Ap     0.554608    20App    0.555444  
      45Ap     0.565370    46Ap     0.571374    47Ap     0.588191  
      48Ap     0.596788    21App    0.600218    49Ap     0.610582  
      50Ap     0.621468    51Ap     0.628286    22App    0.628544  
      23App    0.632776    52Ap     0.633445    53Ap     0.637467  
      24App    0.645680    54Ap     0.647285    55Ap     0.658070  
      56Ap     0.659865    25App    0.668356    57Ap     0.670533  
      58Ap     0.685640    59Ap     0.694844    26App    0.695403  
      27App    0.707354    60Ap     0.710893    61Ap     0.719176  
      28App    0.722928    62Ap     0.724955    63Ap     0.753473  
      64Ap     0.753979    29App    0.755428    65Ap     0.761524  
      66Ap     0.771698    30App    0.775511    67Ap     0.797109  
      31App    0.802338    32App    0.818956    68Ap     0.837008  
      33App    0.844418    69Ap     0.854661    34App    0.867869  
      70Ap     0.868859    71Ap     0.874477    72Ap     0.880818  
      35App    0.891823    73Ap     0.902127    74Ap     0.917183  
      75Ap     0.923999    76Ap     0.949831    77Ap     0.952334  
      36App    0.962571    78Ap     0.963748    37App    0.983035  
      79Ap     1.019716    80Ap     1.023025    81Ap     1.039080  
      38App    1.046060    82Ap     1.061420    83Ap     1.064157  
      84Ap     1.074707    85Ap     1.096498    86Ap     1.121857  
      87Ap     1.135499    88Ap     1.161184    89Ap     1.190162  
      39App    1.201776    40App    1.207233    90Ap     1.207380  
      91Ap     1.230490    92Ap     1.248274    93Ap     1.272021  
      41App    1.274451    94Ap     1.289228    95Ap     1.302995  
      96Ap     1.325220    42App    1.327096    43App    1.359110  
      97Ap     1.367682    44App    1.395010    98Ap     1.397011  
      45App    1.409473    99Ap     1.421779   100Ap     1.441158  
      46App    1.444454    47App    1.449064   101Ap     1.458529  
      48App    1.463772    49App    1.472227   102Ap     1.484991  
      50App    1.489789   103Ap     1.496180    51App    1.502863  
     104Ap     1.517069    52App    1.540255   105Ap     1.540981  
     106Ap     1.555860   107Ap     1.566742   108Ap     1.594922  
     109Ap     1.620713    53App    1.637856   110Ap     1.645928  
      54App    1.655792   111Ap     1.661131    55App    1.681786  
     112Ap     1.688589   113Ap     1.696333   114Ap     1.715497  
      56App    1.720235    57App    1.728250   115Ap     1.729927  
     116Ap     1.745126    58App    1.747993   117Ap     1.767222  
     118Ap     1.808153   119Ap     1.830941   120Ap     1.859675  
     121Ap     1.888880   122Ap     1.910036    59App    1.942787  
     123Ap     1.946892    60App    1.975183   124Ap     1.975896  
      61App    1.996442    62App    2.015376   125Ap     2.035686  
     126Ap     2.050068    63App    2.052226   127Ap     2.078277  
      64App    2.101954   128Ap     2.104978   129Ap     2.119932  
     130Ap     2.146886   131Ap     2.154810    65App    2.179330  
     132Ap     2.179803   133Ap     2.202259   134Ap     2.235091  
     135Ap     2.252647    66App    2.295367   136Ap     2.301642  
     137Ap     2.311152   138Ap     2.339318   139Ap     2.384565  
     140Ap     2.413280   141Ap     2.437123    67App    2.443727  
     142Ap     2.452991   143Ap     2.489645   144Ap     2.501764  
     145Ap     2.577520   146Ap     2.622651   147Ap     2.699590  
     148Ap     2.723781   149Ap     2.754075    68App    2.848220  
     150Ap     2.852237   151Ap     2.879182   152Ap     2.903953  
     153Ap     2.954339   154Ap     3.037696    69App    3.098675  
     155Ap     3.250731   156Ap     3.322871    70App    3.450537  
     157Ap     3.563926    71App    3.573997   158Ap     3.592559  
      72App    3.592608   159Ap     3.609205   160Ap     3.662646  
      73App    3.686872    74App    3.695121    75App    3.717982  
      76App    3.731592    77App    3.754385   161Ap     3.763040  
      78App    3.774002   162Ap     3.781060    79App    3.787475  
     163Ap     3.799152    80App    3.822772   164Ap     3.833362  
     165Ap     3.842156   166Ap     3.860155    81App    3.870056  
     167Ap     3.887345   168Ap     3.927569   169Ap     4.009643  
     170Ap     4.049122    82App    4.065971    83App    4.152165  
     171Ap     4.153567   172Ap     4.173283    84App    4.194512  
      85App    4.213338   173Ap     4.215280   174Ap     4.231798  
     175Ap     4.235332   176Ap     4.245338    86App    4.256775  
     177Ap     4.259316   178Ap     4.271046    87App    4.305873  
      88App    4.343163   179Ap     4.353780    89App    4.369684  
     180Ap     4.380403    90App    4.381156    91App    4.388137  
      92App    4.396973   181Ap     4.398817   182Ap     4.408300  
     183Ap     4.444708    93App    4.445196   184Ap     4.502534  
     185Ap     4.542195   186Ap     4.590971   187Ap     4.643439  
     188Ap     4.668377   189Ap     4.685383   190Ap     4.707723  
     191Ap     4.730725    94App    4.732374   192Ap     4.739421  
      95App    4.760214   193Ap     4.768243   194Ap     4.791231  
      96App    4.798058    97App    4.812436   195Ap     4.815121  
      98App    4.822216   196Ap     4.837875    99App    4.842959  
     100App    4.852422   197Ap     4.861386   101App    4.861937  
     198Ap     4.869060   102App    4.885661   199Ap     4.918541  
     200Ap     4.935163   103App    4.969587   201Ap     4.981135  
     104App    4.982371   202Ap     5.025414   203Ap     5.039072  
     105App    5.048752   204Ap     5.054888   205Ap     5.081576  
     106App    5.086437   206Ap     5.093146   107App    5.120416  
     207Ap     5.149219   108App    5.162476   208Ap     5.163597  
     209Ap     5.174195   109App    5.175513   210Ap     5.213235  
     110App    5.225741   211Ap     5.230942   111App    5.240113  
     212Ap     5.299908   213Ap     5.334627   214Ap     5.373984  
     112App    5.384729   113App    5.414329   114App    5.504449  
     115App    5.524733   116App    5.551072   215Ap     5.551173  
     216Ap     5.624257   217Ap     5.629507   218Ap     5.664996  
     117App    5.796678   118App    5.818321   219Ap     5.820309  
     220Ap     5.883983   221Ap     5.918576   119App    5.928508  
     222Ap     5.996375   120App    6.014940   121App    6.045103  
     122App    6.131975   223Ap     6.156022   224Ap     6.170344  
     225Ap     6.243836   226Ap     6.345640   227Ap     6.354333  
     123App    6.384365   228Ap     6.467469   229Ap     6.490387  
     230Ap     6.549339   231Ap     6.586602   124App    6.666735  
     232Ap     6.674973   233Ap     6.813982   234Ap     6.875483  
     235Ap     7.013409   125App    7.058147   236Ap     7.133773  
     237Ap     7.201178   238Ap     7.217710   239Ap     7.260562  
     240Ap     7.330890   241Ap     7.404143   242Ap     7.596440  
     243Ap     7.667629   126App    7.798879   244Ap     7.802759  
     245Ap     7.830222   246Ap     7.880410   247Ap     7.885109  
     248Ap     8.011589   249Ap     8.089793   250Ap     8.237695  
     251Ap     8.309471   252Ap     8.358077   253Ap     8.559845  
     127App    9.417641   254Ap     9.809590   128App    9.830624  
     255Ap     9.964513   256Ap    10.037030   129App   10.106771  
     257Ap    10.529996   258Ap    10.754081   259Ap    10.947798  
     260Ap    11.046055   261Ap    11.063995   262Ap    11.122876  
     263Ap    11.549155   264Ap    12.085822   265Ap    19.823400  
     130App   35.512371   266Ap    35.601739   267Ap    35.752963  
     268Ap    43.936424   269Ap    66.797679   270Ap    66.882197  
     271Ap    66.918095   272Ap    67.020747   273Ap    67.062072  
     274Ap    67.760158   275Ap   119.000675   276Ap   127.447509  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358069461806

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6420946423596661
    Two-Electron Energy =                 227.8985139477416055
    Total Energy =                       -296.7435806946180605



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   175.8828      Y:   110.4672      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -182.9178      Y:  -114.8848      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.0351      Y:    -4.4177      Z:     0.0000     Total:     8.3071

  Dipole Moment: [D]
     X:   -17.8813      Y:   -11.2286      Z:     0.0000     Total:    21.1145


*** tstop() called on g5 at Tue Nov 13 11:09:05 2018
Module time:
	user time   =     181.14 seconds =       3.02 minutes
	system time =       1.32 seconds =       0.02 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =    5256.94 seconds =      87.62 minutes
	system time =      59.65 seconds =       0.99 minutes
	total time  =       1419 seconds =      23.65 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:09:05 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435806946180605 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2128407798104410 [Eh]
	 Opposite-Spin Energy      =      -0.3838023016089275 [Eh]
	 Correlation Energy        =      -0.5966430814193685 [Eh]
	 Total Energy              =    -297.3402237760374192 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709469266034803 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4605627619307129 [Eh]
	 SCS Correlation Energy    =      -0.5315096885341932 [Eh]
	 SCS Total Energy          =    -297.2750903831522464 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:09:09 2018
Module time:
	user time   =      14.25 seconds =       0.24 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5271.19 seconds =      87.85 minutes
	system time =      60.07 seconds =       1.00 minutes
	total time  =       1423 seconds =      23.72 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34022377603742)

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


*** tstart() called on g5
*** at Tue Nov 13 11:09:09 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.722926000000     2.338268590218     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14311  B =      0.00644  C =      0.00616 [cm^-1]
  Rotational constants: A =   4290.35590  B =    193.11310  C =    184.79528 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8151712327E-07.
  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:  -311.02754744833101   -3.11028e+02   3.02194e-02 
   @DF-RHF iter   1:  -304.81926079240310    6.20829e+00   4.29014e-03 
   @DF-RHF iter   2:  -305.00171372988234   -1.82453e-01   2.93740e-03 DIIS
   @DF-RHF iter   3:  -305.08275418809984   -8.10405e-02   8.16565e-04 DIIS
   @DF-RHF iter   4:  -305.09169672511274   -8.94254e-03   2.03523e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09255092546812   -8.54200e-04   1.04526e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09255094625968   -2.07916e-08   1.03387e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09255094625922    4.54747e-13   3.93690e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287048     2Ap   -11.110192     3Ap   -11.081213  
       4Ap   -11.081184     5Ap   -11.054563     6Ap   -11.044607  
       7Ap   -11.044517     8Ap    -1.105891     9Ap    -0.946621  
      10Ap    -0.830804    11Ap    -0.792727    12Ap    -0.642645  
      13Ap    -0.617685    14Ap    -0.509044    15Ap    -0.456868  
      16Ap    -0.448917    17Ap    -0.405609    18Ap    -0.386965  
       1App   -0.344055    19Ap    -0.333860    20Ap    -0.322983  
       2App   -0.265452    21Ap    -0.196905     3App   -0.170924  
       4App   -0.089391  

    Virtual:                                                              

      22Ap     0.119147    23Ap     0.139661     5App    0.146109  
      24Ap     0.185149    25Ap     0.195169    26Ap     0.200451  
      27Ap     0.218999    28Ap     0.232746    29Ap     0.258314  
      30Ap     0.267286    31Ap     0.273934     6App    0.276147  
       7App    0.282740    32Ap     0.295949    33Ap     0.303202  
       8App    0.309784     9App    0.314389    34Ap     0.315769  
      10App    0.321475    35Ap     0.324980    11App    0.334552  
      36Ap     0.335503    12App    0.353361    37Ap     0.358343  
      38Ap     0.378454    39Ap     0.386495    40Ap     0.394200  
      13App    0.399495    41Ap     0.403285    42Ap     0.419207  
      43Ap     0.426460    14App    0.431322    44Ap     0.436920  
      15App    0.437091    45Ap     0.445301    46Ap     0.454309  
      47Ap     0.465228    16App    0.476336    48Ap     0.477863  
      49Ap     0.497078    50Ap     0.502869    51Ap     0.508972  
      52Ap     0.522415    53Ap     0.530858    54Ap     0.542805  
      17App    0.543091    18App    0.548226    55Ap     0.552945  
      19App    0.559085    20App    0.566777    56Ap     0.569186  
      21App    0.580133    57Ap     0.589232    58Ap     0.597635  
      22App    0.600845    59Ap     0.603788    23App    0.610854  
      60Ap     0.621428    24App    0.625650    61Ap     0.631504  
      62Ap     0.646217    25App    0.652253    63Ap     0.652648  
      64Ap     0.663508    65Ap     0.674955    66Ap     0.686768  
      67Ap     0.696260    68Ap     0.697154    26App    0.701614  
      69Ap     0.706185    27App    0.717687    70Ap     0.727530  
      71Ap     0.733084    72Ap     0.738935    73Ap     0.747732  
      28App    0.753893    74Ap     0.760284    29App    0.770468  
      75Ap     0.773396    30App    0.802947    76Ap     0.815932  
      31App    0.822567    32App    0.830042    77Ap     0.834400  
      33App    0.836254    78Ap     0.855604    34App    0.865640  
      79Ap     0.868236    80Ap     0.883186    81Ap     0.903848  
      35App    0.904811    82Ap     0.911292    83Ap     0.919297  
      36App    0.924067    84Ap     0.927409    85Ap     0.936776  
      86Ap     0.940064    87Ap     0.964905    88Ap     0.976338  
      37App    0.985870    38App    0.987745    89Ap     0.990529  
      90Ap     1.003787    91Ap     1.008461    92Ap     1.017792  
      93Ap     1.032295    39App    1.037748    94Ap     1.040417  
      95Ap     1.053212    96Ap     1.054640    40App    1.057383  
      97Ap     1.068454    98Ap     1.085433    41App    1.090227  
      99Ap     1.096315   100Ap     1.100411   101Ap     1.131058  
     102Ap     1.138737   103Ap     1.153470    42App    1.157501  
     104Ap     1.170199   105Ap     1.200296   106Ap     1.210986  
      43App    1.233416   107Ap     1.241465    44App    1.244481  
      45App    1.273463   108Ap     1.282405   109Ap     1.294527  
     110Ap     1.300184    46App    1.308588   111Ap     1.322718  
      47App    1.341476   112Ap     1.378336    48App    1.406049  
      49App    1.424224   113Ap     1.425124    50App    1.437636  
     114Ap     1.480212   115Ap     1.498598    51App    1.519534  
      52App    1.545840   116Ap     1.553592   117Ap     1.572354  
     118Ap     1.590926   119Ap     1.602984   120Ap     1.613142  
     121Ap     1.624144    53App    1.650716   122Ap     1.719447  
      54App    1.721457   123Ap     1.726742    55App    1.782121  
     124Ap     1.785894   125Ap     1.796509   126Ap     1.816107  
      56App    1.830431   127Ap     1.837455   128Ap     1.846612  
     129Ap     1.864431   130Ap     1.878857   131Ap     1.914998  
      57App    1.984356   132Ap     1.992225   133Ap     1.998618  
      58App    1.999126    59App    2.023131   134Ap     2.068136  
     135Ap     2.104438    60App    2.125205   136Ap     2.137471  
      61App    2.137779   137Ap     2.157579   138Ap     2.173591  
      62App    2.184683   139Ap     2.193444    63App    2.196043  
     140Ap     2.212324   141Ap     2.225713    64App    2.227594  
     142Ap     2.242262   143Ap     2.244302    65App    2.250924  
     144Ap     2.278502   145Ap     2.297136   146Ap     2.320746  
      66App    2.335011   147Ap     2.354839    67App    2.370036  
     148Ap     2.378434   149Ap     2.391329   150Ap     2.432069  
      68App    2.469274   151Ap     2.472373   152Ap     2.503961  
      69App    2.507678   153Ap     2.514085    70App    2.526122  
     154Ap     2.530336   155Ap     2.569681    71App    2.589472  
     156Ap     2.593250   157Ap     2.637979   158Ap     2.644494  
     159Ap     2.670866   160Ap     2.698714    72App    2.706774  
     161Ap     2.745580   162Ap     2.790713   163Ap     2.800150  
     164Ap     2.826012    73App    2.881790   165Ap     2.885208  
     166Ap     2.907781   167Ap     2.961630   168Ap     3.001724  
      74App    3.048542   169Ap     3.088917   170Ap     3.106889  
      75App    3.182059    76App    3.190238    77App    3.209849  
      78App    3.234562   171Ap     3.239409    79App    3.271083  
      80App    3.312834   172Ap     3.348654   173Ap     3.353793  
     174Ap     3.377989    81App    3.395122   175Ap     3.419993  
     176Ap     3.433829    82App    3.530476   177Ap     3.550731  
      83App    3.554206    84App    3.555331   178Ap     3.567760  
     179Ap     3.586366   180Ap     3.610637   181Ap     3.621383  
      85App    3.622076    86App    3.625836   182Ap     3.634782  
     183Ap     3.659207    87App    3.695696    88App    3.704911  
      89App    3.717668   184Ap     3.732867   185Ap     3.764411  
      90App    3.802137   186Ap     3.817340   187Ap     3.839486  
      91App    3.846816    92App    3.857644   188Ap     3.880949  
      93App    3.901748   189Ap     3.914064   190Ap     3.919338  
      94App    3.927614   191Ap     3.945463   192Ap     3.964286  
      95App    3.985087   193Ap     3.989355    96App    3.995023  
     194Ap     4.001205   195Ap     4.012933   196Ap     4.086877  
     197Ap     4.118023   198Ap     4.130590    97App    4.166247  
     199Ap     4.166964   200Ap     4.187172    98App    4.210522  
      99App    4.215397   100App    4.217930   201Ap     4.226722  
     202Ap     4.267316   101App    4.301585   203Ap     4.332755  
     204Ap     4.345876   205Ap     4.355508   102App    4.372335  
     206Ap     4.419342   103App    4.428989   207Ap     4.439931  
     208Ap     4.471802   104App    4.509179   209Ap     4.518025  
     210Ap     4.556145   105App    4.570572   106App    4.573805  
     211Ap     4.624064   212Ap     4.633304   107App    4.674539  
     108App    4.685003   109App    4.698689   213Ap     4.715482  
     214Ap     4.734014   215Ap     4.753080   110App    4.781129  
     111App    4.798706   216Ap     4.812159   217Ap     4.818789  
     218Ap     4.844212   219Ap     4.878401   220Ap     4.897471  
     221Ap     4.979676   222Ap     4.988498   112App    5.055271  
     223Ap     5.089971   113App    5.133886   224Ap     5.181778  
     114App    5.185593   225Ap     5.236581   115App    5.252919  
     226Ap     5.300068   227Ap     5.306556   228Ap     5.337522  
     116App    5.341080   229Ap     5.353591   230Ap     5.472635  
     117App    5.489883   231Ap     5.507544   232Ap     5.545106  
     233Ap     5.586187   234Ap     5.723074   235Ap     5.752213  
     118App    5.775827   236Ap     5.843795   237Ap     5.850081  
     238Ap     5.892262   239Ap     5.901056   119App    5.910490  
     240Ap     5.918453   241Ap     5.985544   242Ap     6.122366  
     243Ap     6.209699   120App    6.229796   244Ap     6.238655  
     245Ap     6.265930   246Ap     6.375186   247Ap     6.455730  
     248Ap     6.506437   249Ap     6.718500   121App    6.770097  
     250Ap     6.947323   251Ap     7.189138   122App    7.314989  
     252Ap     7.491147   253Ap     7.533817   123App    7.629892  
     254Ap     7.974263   255Ap     8.021341   124App   10.310811  
     125App   10.355288   256Ap    10.361734   126App   10.368266  
     127App   10.384790   257Ap    10.384971   258Ap    10.396405  
     259Ap    10.422824   260Ap    10.463115   261Ap    10.667770  
     128App   12.843675   262Ap    12.865419   129App   12.886848  
     263Ap    12.951294   264Ap    12.963765   265Ap    17.371079  
     266Ap    24.327605   267Ap    24.406189   268Ap    24.448593  
     269Ap    24.492167   270Ap    24.567533   271Ap    25.224737  
     272Ap    46.230692   130App   84.303072   273Ap    84.408289  
     274Ap    84.585566   275Ap    88.594048   276Ap   289.334281  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09255094625922

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1663185621804359
    Two-Electron Energy =                 371.0124868671842364
    Total Energy =                       -305.0925509462592231



Properties 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:    -2.0428      Y:     0.0031      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0429      Y:     0.0031      Z:     0.0000     Total:     2.0429

  Dipole Moment: [D]
     X:    -5.1924      Y:     0.0079      Z:     0.0000     Total:     5.1924


*** tstop() called on g5 at Tue Nov 13 11:09:56 2018
Module time:
	user time   =     174.89 seconds =       2.91 minutes
	system time =       1.81 seconds =       0.03 minutes
	total time  =         47 seconds =       0.78 minutes
Total time:
	user time   =    5446.11 seconds =      90.77 minutes
	system time =      61.89 seconds =       1.03 minutes
	total time  =       1470 seconds =      24.50 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:09:56 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0925509462592231 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264935061248603 [Eh]
	 Opposite-Spin Energy      =      -1.0115866721393667 [Eh]
	 Correlation Energy        =      -1.3380801782642271 [Eh]
	 Total Energy              =    -306.4306311245234724 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088311687082868 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2139040065672400 [Eh]
	 SCS Correlation Energy    =      -1.3227351752755268 [Eh]
	 SCS Total Energy          =    -306.4152861215347343 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:10:01 2018
Module time:
	user time   =      17.11 seconds =       0.29 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5463.23 seconds =      91.05 minutes
	system time =      62.44 seconds =       1.04 minutes
	total time  =       1475 seconds =      24.58 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43063112452347)

   ==> 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 Nov 13 11:10:01 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.722926000000     2.338268590218     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14311  B =      0.00644  C =      0.00616 [cm^-1]
  Rotational constants: A =   4290.35590  B =    193.11310  C =    184.79528 [MHz]
  Nuclear repulsion =  412.468440455180541

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8151712327E-07.
  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:    30.60149698133927    3.06015e+01   1.79347e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -375.71356753566067   -4.06315e+02   7.60694e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -81.62958123599351    2.94084e+02   1.02456e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   3:  -582.33442630512604   -5.00705e+02   3.74012e-02 DIIS
   @DF-RHF iter   4:  -475.77304425436648    1.06561e+02   6.42164e-02 DIIS
   @DF-RHF iter   5:  -600.17157903007262   -1.24399e+02   1.16310e-02 DIIS
   @DF-RHF iter   6:  -601.22440771820925   -1.05283e+00   6.08648e-03 DIIS
   @DF-RHF iter   7:  -601.63946647424598   -4.15059e-01   1.54404e-03 SOSCF, nmicro = 12
   @DF-RHF iter   8:  -601.67544687101645   -3.59804e-02   5.62307e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.67555053537615   -1.03664e-04   1.87233e-07 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.67555053674550   -1.36936e-09   1.33146e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.172525     2Ap   -11.005633     3Ap   -10.989009  
       4Ap   -10.982383     5Ap   -10.961023     6Ap   -10.948374  
       7Ap   -10.938324     8Ap    -7.337239     9Ap    -5.185474  
       1App   -5.185292    10Ap    -5.185177    11Ap    -1.879532  
       2App   -1.879424    12Ap    -1.879317     3App   -1.879238  
      13Ap    -1.879236    14Ap    -0.998504    15Ap    -0.850247  
      16Ap    -0.733463    17Ap    -0.694761    18Ap    -0.545145  
      19Ap    -0.521557    20Ap    -0.481601    21Ap    -0.413573  
      22Ap    -0.357955    23Ap    -0.349808    24Ap    -0.309266  
      25Ap    -0.286812     4App   -0.242814    26Ap    -0.234996  
      27Ap    -0.222610     5App   -0.163584    28Ap    -0.103075  
       6App   -0.074628     7App   -0.001681    29Ap    -0.000021  
       8App    0.015951    30Ap     0.040464  

    Virtual:                                                              

      31Ap     0.245365    32Ap     0.254608    33Ap     0.260124  
       9App    0.272219    34Ap     0.272641    35Ap     0.289740  
      36Ap     0.308403    37Ap     0.333814    38Ap     0.355950  
      10App    0.371753    39Ap     0.372712    11App    0.383280  
      40Ap     0.399167    12App    0.402582    41Ap     0.405455  
      13App    0.411134    42Ap     0.420935    14App    0.436256  
      43Ap     0.439287    15App    0.461644    44Ap     0.464236  
      45Ap     0.468575    46Ap     0.484886    47Ap     0.488654  
      48Ap     0.492732    16App    0.504318    49Ap     0.504771  
      50Ap     0.507380    51Ap     0.510735    17App    0.519903  
      18App    0.526126    52Ap     0.532449    53Ap     0.544537  
      54Ap     0.548078    55Ap     0.564361    56Ap     0.570039  
      19App    0.575653    57Ap     0.584273    58Ap     0.593010  
      59Ap     0.617874    20App    0.624552    60Ap     0.628242  
      21App    0.634172    61Ap     0.636003    22App    0.641043  
      23App    0.651298    62Ap     0.654370    24App    0.660892  
      63Ap     0.669400    64Ap     0.670519    25App    0.684813  
      65Ap     0.686063    66Ap     0.703392    26App    0.704881  
      27App    0.716203    67Ap     0.718733    28App    0.729125  
      68Ap     0.730624    69Ap     0.736715    70Ap     0.750537  
      29App    0.754024    71Ap     0.754415    72Ap     0.769116  
      73Ap     0.781384    74Ap     0.786147    75Ap     0.789177  
      30App    0.791543    76Ap     0.795708    31App    0.799043  
      77Ap     0.807566    78Ap     0.815220    79Ap     0.824145  
      80Ap     0.832799    32App    0.837727    81Ap     0.842792  
      33App    0.846855    82Ap     0.850906    34App    0.867196  
      83Ap     0.872214    35App    0.885492    84Ap     0.889956  
      85Ap     0.905743    36App    0.909643    86Ap     0.937601  
      37App    0.948486    87Ap     0.962472    38App    0.972686  
      88Ap     0.978215    89Ap     0.997495    90Ap     1.006253  
      39App    1.018493    91Ap     1.020100    92Ap     1.024303  
      93Ap     1.030224    94Ap     1.055629    95Ap     1.065006  
      96Ap     1.077324    40App    1.078210    41App    1.080598  
      97Ap     1.092927    98Ap     1.100249    42App    1.103895  
      99Ap     1.113640   100Ap     1.121675   101Ap     1.129801  
     102Ap     1.135845    43App    1.140166   103Ap     1.146795  
     104Ap     1.158589   105Ap     1.182590    44App    1.184187  
     106Ap     1.192694   107Ap     1.225424   108Ap     1.230265  
     109Ap     1.239318   110Ap     1.248878    45App    1.250940  
     111Ap     1.270273   112Ap     1.301317   113Ap     1.316784  
      46App    1.323067    47App    1.336617   114Ap     1.362411  
      48App    1.375562   115Ap     1.379112   116Ap     1.385773  
     117Ap     1.398535    49App    1.401321   118Ap     1.411586  
     119Ap     1.439061    50App    1.440408    51App    1.498152  
     120Ap     1.504793    52App    1.510949    53App    1.517639  
     121Ap     1.525976    54App    1.528134   122Ap     1.552577  
      55App    1.563843   123Ap     1.593252   124Ap     1.600105  
      56App    1.603811    57App    1.632510   125Ap     1.647320  
      58App    1.652750   126Ap     1.679569   127Ap     1.683551  
     128Ap     1.688753   129Ap     1.697638   130Ap     1.715954  
      59App    1.748123   131Ap     1.784316   132Ap     1.811858  
      60App    1.813201   133Ap     1.854361    61App    1.864092  
     134Ap     1.876971    62App    1.882371   135Ap     1.902276  
     136Ap     1.909948   137Ap     1.926168    63App    1.932033  
     138Ap     1.939086   139Ap     1.955859   140Ap     1.973421  
     141Ap     1.988067   142Ap     2.052694    64App    2.084897  
     143Ap     2.088827   144Ap     2.103703    65App    2.105000  
      66App    2.121025   145Ap     2.165155    67App    2.175012  
     146Ap     2.189985   147Ap     2.201588    68App    2.223686  
     148Ap     2.239306   149Ap     2.246902   150Ap     2.265618  
     151Ap     2.274419    69App    2.294240   152Ap     2.298795  
      70App    2.333397   153Ap     2.336983   154Ap     2.343905  
     155Ap     2.369057   156Ap     2.410280    71App    2.433939  
     157Ap     2.437022    72App    2.462486   158Ap     2.463561  
     159Ap     2.492332   160Ap     2.560047   161Ap     2.600851  
      73App    2.608977   162Ap     2.637944   163Ap     2.664989  
      74App    2.690099   164Ap     2.708223   165Ap     2.734368  
     166Ap     2.776657    75App    2.805727   167Ap     2.843238  
     168Ap     2.886277   169Ap     2.899633   170Ap     2.908598  
      76App    2.978220   171Ap     2.981404   172Ap     3.003625  
     173Ap     3.057638   174Ap     3.093341    77App    3.145651  
     175Ap     3.185249   176Ap     3.198659    78App    3.279590  
      79App    3.286569    80App    3.307179   177Ap     3.328689  
      81App    3.329984    82App    3.368057    83App    3.411645  
     178Ap     3.442182   179Ap     3.448082   180Ap     3.467632  
      84App    3.495114   181Ap     3.517988   182Ap     3.532412  
      85App    3.625089   183Ap     3.648417    86App    3.648646  
      87App    3.654191   184Ap     3.663346   185Ap     3.685344  
     186Ap     3.698821   187Ap     3.715617    88App    3.721571  
     188Ap     3.721697    89App    3.723892   189Ap     3.754722  
      90App    3.788054    91App    3.800138    92App    3.809103  
     190Ap     3.828416   191Ap     3.854816    93App    3.881858  
     192Ap     3.890668   193Ap     3.895572    94App    3.897599  
      95App    3.904395   194Ap     3.921445    96App    3.930580  
     195Ap     3.931132    97App    3.944539   196Ap     3.958066  
      98App    3.958769   197Ap     3.985074    99App    4.004918  
     198Ap     4.012063   199Ap     4.025510   100App    4.027401  
     200Ap     4.039325   201Ap     4.045764   202Ap     4.069832  
     203Ap     4.085191   101App    4.085869   102App    4.095591  
     204Ap     4.101883   205Ap     4.114140   206Ap     4.190635  
     207Ap     4.218618   208Ap     4.230749   103App    4.264620  
     209Ap     4.284786   210Ap     4.294652   104App    4.307523  
     105App    4.311959   106App    4.316514   211Ap     4.331592  
     212Ap     4.361248   107App    4.399900   213Ap     4.433823  
     214Ap     4.444875   215Ap     4.457208   108App    4.471677  
     109App    4.521027   216Ap     4.523927   217Ap     4.541971  
     218Ap     4.581356   110App    4.606176   219Ap     4.615718  
     111App    4.664495   112App    4.679013   220Ap     4.720748  
     221Ap     4.731283   113App    4.771109   114App    4.781679  
     115App    4.797966   222Ap     4.813867   223Ap     4.831629  
     224Ap     4.849381   116App    4.880006   117App    4.895948  
     225Ap     4.905348   226Ap     4.913819   227Ap     4.939938  
     228Ap     4.975927   229Ap     5.001155   230Ap     5.076346  
     231Ap     5.091513   118App    5.152874   232Ap     5.184576  
     119App    5.227457   233Ap     5.275416   120App    5.283282  
     234Ap     5.302819   235Ap     5.340596   121App    5.349721  
     236Ap     5.395057   237Ap     5.411323   238Ap     5.439356  
     122App    5.439843   239Ap     5.449941   240Ap     5.573921  
     123App    5.589400   241Ap     5.613908   242Ap     5.645569  
     243Ap     5.682990   244Ap     5.820889   245Ap     5.851900  
     124App    5.871766   246Ap     5.936615   247Ap     5.947979  
     248Ap     5.988558   249Ap     6.002723   125App    6.019032  
     250Ap     6.024762   251Ap     6.085190   252Ap     6.226295  
     253Ap     6.308248   126App    6.338528   254Ap     6.341067  
     255Ap     6.363492   256Ap     6.472939   257Ap     6.554325  
     258Ap     6.606762   259Ap     6.818829   127App    6.878923  
     260Ap     7.045892   261Ap     7.296709   128App    7.426041  
     262Ap     7.602342   263Ap     7.639086   129App    7.741527  
     264Ap     8.084628   265Ap     8.133685   266Ap    24.423779  
     267Ap    24.503948   268Ap    24.547111   269Ap    24.592481  
     270Ap    24.666656   271Ap    25.322862   130App   35.640045  
     272Ap    35.729455   273Ap    35.880429   274Ap    44.063678  
     275Ap    46.345180   276Ap   119.128534  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.67555053674550

   => Energetics <=

    Nuclear Repulsion Energy =            412.4684404551805414
    One-Electron Energy =               -1776.6542034305264224
    Two-Electron Energy =                 762.5102124386003197
    Total Energy =                       -601.6755505367455044



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   175.8827      Y:   110.4672      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -184.9733      Y:  -115.5951      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.0906      Y:    -5.1279      Z:     0.0000     Total:    10.4371

  Dipole Moment: [D]
     X:   -23.1059      Y:   -13.0339      Z:     0.0000     Total:    26.5286


*** tstop() called on g5 at Tue Nov 13 11:11:00 2018
Module time:
	user time   =     220.50 seconds =       3.67 minutes
	system time =       2.63 seconds =       0.04 minutes
	total time  =         59 seconds =       0.98 minutes
Total time:
	user time   =    5683.76 seconds =      94.73 minutes
	system time =      65.07 seconds =       1.08 minutes
	total time  =       1534 seconds =      25.57 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:11:00 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.6755505367455044 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5479644219612612 [Eh]
	 Opposite-Spin Energy      =      -1.4053019467814052 [Eh]
	 Correlation Energy        =      -1.9532663687426663 [Eh]
	 Total Energy              =    -603.6288169054881791 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1826548073204204 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6863623361376863 [Eh]
	 SCS Correlation Energy    =      -1.8690171434581067 [Eh]
	 SCS Total Energy          =    -603.5445676802036132 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:11:06 2018
Module time:
	user time   =      20.92 seconds =       0.35 minutes
	system time =       0.69 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    5704.68 seconds =      95.08 minutes
	system time =      65.76 seconds =       1.10 minutes
	total time  =       1540 seconds =      25.67 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.62881690548818)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.770854900561        0.000000000000        0.000000000000
        2     -603.628816905488       89.130191269045       89.130191269045

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    89.130191
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 Nov 13 11:11:06 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.772926000000     2.424871130596     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14192  B =      0.00621  C =      0.00595 [cm^-1]
  Rotational constants: A =   4254.67288  B =    186.07930  C =    178.28208 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8415464182E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.87790183011083    3.52878e+02   1.78503e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -31.47130911245871   -3.84349e+02   4.76655e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.68340101739835   -2.21212e+02   5.77099e-02 DIIS
   @DF-RHF iter   3:  -267.76733462858823   -1.50839e+01   5.11082e-02 DIIS
   @DF-RHF iter   4:  -273.75928753209234   -5.99195e+00   4.97873e-02 DIIS
   @DF-RHF iter   5:  -280.74331047977773   -6.98402e+00   4.38295e-02 DIIS
   @DF-RHF iter   6:  -289.50118120482648   -8.75787e+00   3.08865e-02 DIIS
   @DF-RHF iter   7:  -292.54268125975540   -3.04150e+00   2.23283e-02 DIIS
   @DF-RHF iter   8:  -295.77782104614226   -3.23514e+00   1.00819e-02 DIIS
   @DF-RHF iter   9:  -296.72275384341020   -9.44933e-01   1.22484e-03 DIIS
   @DF-RHF iter  10:  -296.74247618500704   -1.97223e-02   3.70030e-04 SOSCF, nmicro = 8
   @DF-RHF iter  11:  -296.74357935227937   -1.10317e-03   3.29896e-06 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74357997857629   -6.26297e-07   3.71780e-09 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74357997857743   -1.13687e-12   6.98901e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464632     2Ap    -5.312817     3Ap    -5.312815  
       1App   -5.312813     4Ap    -2.006717     5Ap    -2.006716  
       2App   -2.006711     3App   -2.006706     6Ap    -2.006706  
       7Ap    -0.607684     4App   -0.126083     8Ap    -0.126058  
       9Ap    -0.126034  

    Virtual:                                                              

      10Ap     0.118893    11Ap     0.145821    12Ap     0.161897  
      13Ap     0.167728    14Ap     0.175549     5App    0.182766  
      15Ap     0.198193    16Ap     0.210640    17Ap     0.224159  
       6App    0.227645    18Ap     0.255459    19Ap     0.256753  
       7App    0.260989    20Ap     0.278007     8App    0.286725  
      21Ap     0.292193    22Ap     0.296093    23Ap     0.302149  
      24Ap     0.319597     9App    0.330661    25Ap     0.330998  
      26Ap     0.346864    27Ap     0.355583    10App    0.355776  
      28Ap     0.367345    11App    0.368883    29Ap     0.374940  
      30Ap     0.377217    12App    0.384632    31Ap     0.387725  
      32Ap     0.388806    33Ap     0.405559    34Ap     0.409568  
      13App    0.411020    35Ap     0.414582    36Ap     0.440565  
      14App    0.443890    37Ap     0.455078    15App    0.461590  
      38Ap     0.475498    16App    0.479502    39Ap     0.489695  
      17App    0.492299    40Ap     0.514043    41Ap     0.519855  
      18App    0.527939    42Ap     0.532732    43Ap     0.539178  
      19App    0.547215    44Ap     0.551779    20App    0.553952  
      45Ap     0.564135    46Ap     0.569801    47Ap     0.586404  
      48Ap     0.595129    21App    0.597479    49Ap     0.610717  
      50Ap     0.619871    51Ap     0.626562    22App    0.627589  
      52Ap     0.630676    23App    0.631709    53Ap     0.636724  
      24App    0.645642    54Ap     0.646427    55Ap     0.656648  
      56Ap     0.658887    25App    0.666335    57Ap     0.669106  
      58Ap     0.685359    59Ap     0.692473    26App    0.693638  
      27App    0.705097    60Ap     0.709871    61Ap     0.716191  
      28App    0.720746    62Ap     0.722272    63Ap     0.751547  
      64Ap     0.753679    29App    0.754073    65Ap     0.758828  
      66Ap     0.769336    30App    0.769558    67Ap     0.795489  
      31App    0.799412    32App    0.816732    68Ap     0.831175  
      33App    0.843336    69Ap     0.852342    34App    0.865821  
      70Ap     0.866156    71Ap     0.872279    72Ap     0.876961  
      35App    0.888861    73Ap     0.900169    74Ap     0.914415  
      75Ap     0.917601    76Ap     0.947704    77Ap     0.948597  
      36App    0.954026    78Ap     0.960522    37App    0.980402  
      79Ap     1.014357    80Ap     1.023002    81Ap     1.038328  
      38App    1.042503    82Ap     1.058398    83Ap     1.061260  
      84Ap     1.067512    85Ap     1.097152    86Ap     1.120255  
      87Ap     1.131218    88Ap     1.155113    89Ap     1.188841  
      39App    1.199187    90Ap     1.203048    40App    1.205329  
      91Ap     1.224647    92Ap     1.244652    93Ap     1.265487  
      41App    1.272490    94Ap     1.287259    95Ap     1.298973  
      96Ap     1.321184    42App    1.325359    43App    1.357093  
      97Ap     1.366605    44App    1.393337    98Ap     1.396608  
      45App    1.406805    99Ap     1.417445   100Ap     1.438435  
      46App    1.440982    47App    1.443108   101Ap     1.458830  
      48App    1.461637    49App    1.468232   102Ap     1.478154  
      50App    1.483138   103Ap     1.494610    51App    1.500864  
     104Ap     1.511070   105Ap     1.536797    52App    1.538788  
     106Ap     1.545570   107Ap     1.563501   108Ap     1.590605  
     109Ap     1.617117    53App    1.635407   110Ap     1.642888  
      54App    1.653592   111Ap     1.659687    55App    1.680454  
     112Ap     1.685110   113Ap     1.694239   114Ap     1.712771  
      56App    1.716987    57App    1.724943   115Ap     1.728993  
     116Ap     1.741110    58App    1.742641   117Ap     1.761966  
     118Ap     1.802885   119Ap     1.831521   120Ap     1.853323  
     121Ap     1.882959   122Ap     1.903160   123Ap     1.937651  
      59App    1.940576    60App    1.972159   124Ap     1.975524  
      61App    1.992803    62App    2.013761   125Ap     2.033494  
     126Ap     2.042599    63App    2.049028   127Ap     2.072768  
      64App    2.097950   128Ap     2.100991   129Ap     2.111219  
     130Ap     2.142954   131Ap     2.147928   132Ap     2.175850  
      65App    2.176437   133Ap     2.196308   134Ap     2.230505  
     135Ap     2.245488    66App    2.290361   136Ap     2.299065  
     137Ap     2.308468   138Ap     2.335894   139Ap     2.381353  
     140Ap     2.411017   141Ap     2.434584    67App    2.440188  
     142Ap     2.449818   143Ap     2.480668   144Ap     2.496378  
     145Ap     2.570621   146Ap     2.619275   147Ap     2.696042  
     148Ap     2.719581   149Ap     2.748130    68App    2.844191  
     150Ap     2.849762   151Ap     2.877593   152Ap     2.901944  
     153Ap     2.951395   154Ap     3.033426    69App    3.094357  
     155Ap     3.248430   156Ap     3.321006    70App    3.448560  
     157Ap     3.560953    71App    3.572091   158Ap     3.587964  
      72App    3.590914   159Ap     3.605697   160Ap     3.657333  
      73App    3.684685    74App    3.693489    75App    3.716233  
      76App    3.729650    77App    3.753192   161Ap     3.761151  
      78App    3.771955   162Ap     3.778420    79App    3.783972  
     163Ap     3.796496    80App    3.816624   164Ap     3.824305  
     165Ap     3.840282   166Ap     3.852725    81App    3.867284  
     167Ap     3.875385   168Ap     3.922815   169Ap     4.005360  
     170Ap     4.042936    82App    4.064195    83App    4.150076  
     171Ap     4.151837   172Ap     4.171845    84App    4.192792  
      85App    4.211107   173Ap     4.212646   174Ap     4.230064  
     175Ap     4.233438   176Ap     4.242245    86App    4.255169  
     177Ap     4.257721   178Ap     4.268506    87App    4.304094  
      88App    4.341315   179Ap     4.350753    89App    4.368207  
     180Ap     4.377723    90App    4.379582    91App    4.386148  
      92App    4.394389   181Ap     4.396888   182Ap     4.405887  
      93App    4.441934   183Ap     4.442833   184Ap     4.499640  
     185Ap     4.537748   186Ap     4.587693   187Ap     4.640279  
     188Ap     4.665669   189Ap     4.683924   190Ap     4.704514  
     191Ap     4.727987    94App    4.729814   192Ap     4.735740  
      95App    4.758755   193Ap     4.764851   194Ap     4.789003  
      96App    4.796880    97App    4.810820   195Ap     4.813026  
      98App    4.819773   196Ap     4.833827    99App    4.840318  
     100App    4.849899   197Ap     4.858109   101App    4.858804  
     198Ap     4.864693   102App    4.882280   199Ap     4.916123  
     200Ap     4.932459   103App    4.967282   201Ap     4.976474  
     104App    4.979923   202Ap     5.021581   203Ap     5.036399  
     105App    5.046691   204Ap     5.051275   205Ap     5.077847  
     106App    5.083616   206Ap     5.090210   107App    5.118776  
     207Ap     5.143674   208Ap     5.157550   108App    5.160449  
     209Ap     5.171927   109App    5.173417   210Ap     5.208003  
     211Ap     5.217431   110App    5.222997   111App    5.236712  
     212Ap     5.296848   213Ap     5.332097   214Ap     5.372295  
     112App    5.382627   113App    5.412272   114App    5.502477  
     115App    5.522072   215Ap     5.546782   116App    5.548625  
     216Ap     5.621299   217Ap     5.626782   218Ap     5.661010  
     117App    5.794987   118App    5.815787   219Ap     5.817396  
     220Ap     5.879855   221Ap     5.914199   119App    5.926487  
     222Ap     5.994080   120App    6.013388   121App    6.043363  
     122App    6.129989   223Ap     6.153849   224Ap     6.168356  
     225Ap     6.240428   226Ap     6.343180   227Ap     6.351153  
     123App    6.382690   228Ap     6.464880   229Ap     6.487849  
     230Ap     6.547325   231Ap     6.584877   124App    6.661134  
     232Ap     6.665530   233Ap     6.810824   234Ap     6.870829  
     235Ap     7.010877   125App    7.053652   236Ap     7.131342  
     237Ap     7.198973   238Ap     7.214648   239Ap     7.258574  
     240Ap     7.328031   241Ap     7.401980   242Ap     7.594318  
     243Ap     7.665542   126App    7.793986   244Ap     7.800147  
     245Ap     7.828074   246Ap     7.878093   247Ap     7.882858  
     248Ap     8.009906   249Ap     8.087727   250Ap     8.235775  
     251Ap     8.305214   252Ap     8.353861   253Ap     8.553361  
     127App    9.410349   254Ap     9.800204   128App    9.824837  
     255Ap     9.959539   256Ap    10.027276   129App   10.101502  
     257Ap    10.525362   258Ap    10.748948   259Ap    10.945344  
     260Ap    11.044479   261Ap    11.062363   262Ap    11.120101  
     263Ap    11.546603   264Ap    12.078779   265Ap    19.813978  
     130App   35.509512   266Ap    35.591114   267Ap    35.732774  
     268Ap    43.917821   269Ap    66.794676   270Ap    66.880006  
     271Ap    66.915607   272Ap    67.016858   273Ap    67.059658  
     274Ap    67.757287   275Ap   118.995850   276Ap   127.435232  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357997857743

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6421761042329308
    Two-Electron Energy =                 227.8985961256555015
    Total Energy =                       -296.7435799785774293



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   178.2449      Y:   114.5586      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -185.3746      Y:  -119.1400      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.1296      Y:    -4.5814      Z:     0.0000     Total:     8.4747

  Dipole Moment: [D]
     X:   -18.1217      Y:   -11.6447      Z:     0.0000     Total:    21.5406


*** tstop() called on g5 at Tue Nov 13 11:11:46 2018
Module time:
	user time   =     149.42 seconds =       2.49 minutes
	system time =       1.03 seconds =       0.02 minutes
	total time  =         40 seconds =       0.67 minutes
Total time:
	user time   =    5854.85 seconds =      97.58 minutes
	system time =      66.81 seconds =       1.11 minutes
	total time  =       1580 seconds =      26.33 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:11:46 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435799785774293 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2127352166061554 [Eh]
	 Opposite-Spin Energy      =      -0.3834582625410181 [Eh]
	 Correlation Energy        =      -0.5961934791471735 [Eh]
	 Total Energy              =    -297.3397734577246183 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709117388687185 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4601499150492216 [Eh]
	 SCS Correlation Energy    =      -0.5310616539179401 [Eh]
	 SCS Total Energy          =    -297.2746416324953884 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:11:51 2018
Module time:
	user time   =      14.30 seconds =       0.24 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5869.15 seconds =      97.82 minutes
	system time =      67.26 seconds =       1.12 minutes
	total time  =       1585 seconds =      26.42 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33977345772462)

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


*** tstart() called on g5
*** at Tue Nov 13 11:11:51 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.772926000000     2.424871130596     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14192  B =      0.00621  C =      0.00595 [cm^-1]
  Rotational constants: A =   4254.67288  B =    186.07930  C =    178.28208 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8415464182E-07.
  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:  -311.02772457105772   -3.11028e+02   3.02083e-02 
   @DF-RHF iter   1:  -304.81934591406207    6.20838e+00   4.28978e-03 
   @DF-RHF iter   2:  -305.00181014868383   -1.82464e-01   2.93681e-03 DIIS
   @DF-RHF iter   3:  -305.08282227560585   -8.10121e-02   8.16785e-04 DIIS
   @DF-RHF iter   4:  -305.09176591025584   -8.94363e-03   2.03659e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09262093494345   -8.55025e-04   1.04716e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09262095582005   -2.08766e-08   1.03617e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09262095581994    1.13687e-13   4.91457e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287160     2Ap   -11.110226     3Ap   -11.081227  
       4Ap   -11.081205     5Ap   -11.054586     6Ap   -11.044624  
       7Ap   -11.044546     8Ap    -1.105950     9Ap    -0.946643  
      10Ap    -0.830823    11Ap    -0.792752    12Ap    -0.642665  
      13Ap    -0.617707    14Ap    -0.509064    15Ap    -0.456890  
      16Ap    -0.448939    17Ap    -0.405626    18Ap    -0.386999  
       1App   -0.344092    19Ap    -0.333892    20Ap    -0.323000  
       2App   -0.265498    21Ap    -0.196933     3App   -0.170942  
       4App   -0.089431  

    Virtual:                                                              

      22Ap     0.118503    23Ap     0.139385     5App    0.145452  
      24Ap     0.185257    25Ap     0.195011    26Ap     0.200412  
      27Ap     0.218729    28Ap     0.232302    29Ap     0.257888  
      30Ap     0.266956    31Ap     0.273379     6App    0.275981  
       7App    0.281924    32Ap     0.294383    33Ap     0.303118  
       8App    0.309291     9App    0.313679    34Ap     0.314306  
      10App    0.320619    35Ap     0.324747    11App    0.334282  
      36Ap     0.334449    12App    0.352164    37Ap     0.357151  
      38Ap     0.377107    39Ap     0.385071    40Ap     0.394782  
      13App    0.395835    41Ap     0.402839    42Ap     0.420029  
      43Ap     0.424306    14App    0.430509    15App    0.436981  
      44Ap     0.437303    45Ap     0.444413    46Ap     0.453857  
      47Ap     0.464874    16App    0.475542    48Ap     0.478388  
      49Ap     0.496517    50Ap     0.501981    51Ap     0.507630  
      52Ap     0.519338    53Ap     0.530197    54Ap     0.542867  
      17App    0.542981    18App    0.547948    55Ap     0.550676  
      19App    0.559103    20App    0.566755    56Ap     0.569173  
      21App    0.579988    57Ap     0.588997    58Ap     0.596362  
      22App    0.598650    59Ap     0.602742    23App    0.609184  
      60Ap     0.619441    24App    0.625309    61Ap     0.631596  
      62Ap     0.646447    63Ap     0.649574    25App    0.651779  
      64Ap     0.663009    65Ap     0.674382    66Ap     0.686010  
      67Ap     0.696184    68Ap     0.697558    26App    0.701404  
      69Ap     0.705740    27App    0.717363    70Ap     0.726877  
      71Ap     0.732154    72Ap     0.738119    73Ap     0.746259  
      28App    0.753263    74Ap     0.759273    29App    0.770446  
      75Ap     0.772794    30App    0.802155    76Ap     0.812804  
      31App    0.820717    32App    0.828528    77Ap     0.833741  
      33App    0.834098    78Ap     0.855682    34App    0.861125  
      79Ap     0.863844    80Ap     0.876450    81Ap     0.899351  
      35App    0.900651    82Ap     0.910336    83Ap     0.917420  
      36App    0.920494    84Ap     0.926262    85Ap     0.935848  
      86Ap     0.937404    87Ap     0.963751    88Ap     0.975691  
      37App    0.984868    38App    0.985337    89Ap     0.989741  
      90Ap     1.000388    91Ap     1.006616    92Ap     1.016147  
      93Ap     1.029359    39App    1.033322    94Ap     1.039101  
      40App    1.051254    95Ap     1.052635    96Ap     1.053445  
      97Ap     1.067174    98Ap     1.083442    41App    1.089993  
      99Ap     1.093253   100Ap     1.099437   101Ap     1.131185  
     102Ap     1.138753   103Ap     1.150809    42App    1.154518  
     104Ap     1.166200   105Ap     1.198079   106Ap     1.209972  
      43App    1.233196   107Ap     1.237780    44App    1.244401  
      45App    1.273327   108Ap     1.281821   109Ap     1.293016  
     110Ap     1.300612    46App    1.308020   111Ap     1.322225  
      47App    1.341258   112Ap     1.363500    48App    1.405789  
     113Ap     1.421992    49App    1.423813    50App    1.436488  
     114Ap     1.475817   115Ap     1.493055    51App    1.519185  
      52App    1.545323   116Ap     1.545856   117Ap     1.569525  
     118Ap     1.590250   119Ap     1.601118   120Ap     1.607583  
     121Ap     1.621139    53App    1.650677   122Ap     1.718881  
      54App    1.720143   123Ap     1.727531    55App    1.781558  
     124Ap     1.783539   125Ap     1.795852   126Ap     1.815642  
      56App    1.830163   127Ap     1.834549   128Ap     1.845220  
     129Ap     1.865035   130Ap     1.877549   131Ap     1.913811  
      57App    1.984115   132Ap     1.991308   133Ap     1.996626  
      58App    1.996926    59App    2.022538   134Ap     2.069674  
     135Ap     2.103444    60App    2.119233    61App    2.130803  
     136Ap     2.137862   137Ap     2.148519   138Ap     2.172764  
      62App    2.173509   139Ap     2.190877    63App    2.193965  
     140Ap     2.210713    64App    2.212552   141Ap     2.224934  
     142Ap     2.237228    65App    2.244089   143Ap     2.244826  
     144Ap     2.273900   145Ap     2.294108   146Ap     2.320588  
      66App    2.334884   147Ap     2.346160   148Ap     2.367421  
      67App    2.368820   149Ap     2.380833   150Ap     2.418411  
     151Ap     2.451270    68App    2.463574   152Ap     2.492591  
      69App    2.500380   153Ap     2.513411    70App    2.526902  
     154Ap     2.531230   155Ap     2.567115    71App    2.588397  
     156Ap     2.595340   157Ap     2.626104   158Ap     2.637673  
     159Ap     2.662858   160Ap     2.683024    72App    2.706243  
     161Ap     2.744270   162Ap     2.789309   163Ap     2.799307  
     164Ap     2.813782    73App    2.880829   165Ap     2.885034  
     166Ap     2.906312   167Ap     2.961366   168Ap     2.994465  
      74App    3.048334   169Ap     3.089473   170Ap     3.104741  
      75App    3.181964    76App    3.190187    77App    3.209685  
      78App    3.234427   171Ap     3.237023    79App    3.270754  
      80App    3.312466   172Ap     3.347833   173Ap     3.353892  
     174Ap     3.374465    81App    3.394109   175Ap     3.420229  
     176Ap     3.433296    82App    3.530272   177Ap     3.550477  
      83App    3.553785    84App    3.555193   178Ap     3.567141  
     179Ap     3.586032   180Ap     3.608835   181Ap     3.621051  
      85App    3.621665    86App    3.625403   182Ap     3.631753  
     183Ap     3.658872    87App    3.695264    88App    3.703951  
      89App    3.716264   184Ap     3.732081   185Ap     3.763080  
      90App    3.801991   186Ap     3.815686   187Ap     3.837183  
      91App    3.846700    92App    3.857449   188Ap     3.880460  
      93App    3.900892   189Ap     3.913225   190Ap     3.918954  
      94App    3.927607   191Ap     3.945491   192Ap     3.963294  
      95App    3.984656   193Ap     3.989166    96App    3.994722  
     194Ap     4.001102   195Ap     4.011468   196Ap     4.085547  
     197Ap     4.117488   198Ap     4.130390   199Ap     4.159473  
      97App    4.166113   200Ap     4.186521    98App    4.210432  
      99App    4.215207   100App    4.217773   201Ap     4.225336  
     202Ap     4.266910   101App    4.301274   203Ap     4.330785  
     204Ap     4.345675   205Ap     4.353905   102App    4.372110  
     206Ap     4.413496   103App    4.428588   207Ap     4.439135  
     208Ap     4.468419   104App    4.509064   209Ap     4.518212  
     210Ap     4.541864   105App    4.570447   106App    4.573674  
     211Ap     4.623212   212Ap     4.631396   107App    4.674463  
     108App    4.684934   109App    4.698557   213Ap     4.715261  
     214Ap     4.731449   215Ap     4.751313   110App    4.780857  
     111App    4.798616   216Ap     4.811893   217Ap     4.818088  
     218Ap     4.842722   219Ap     4.876623   220Ap     4.894427  
     221Ap     4.979197   222Ap     4.986260   112App    5.055108  
     223Ap     5.089852   113App    5.133863   224Ap     5.181390  
     114App    5.185550   225Ap     5.235925   115App    5.252859  
     226Ap     5.299729   227Ap     5.305851   228Ap     5.336869  
     116App    5.341036   229Ap     5.353423   230Ap     5.470945  
     117App    5.489814   231Ap     5.505165   232Ap     5.542765  
     233Ap     5.586067   234Ap     5.723114   235Ap     5.752187  
     118App    5.775713   236Ap     5.843554   237Ap     5.849429  
     238Ap     5.892011   239Ap     5.899905   119App    5.909439  
     240Ap     5.915372   241Ap     5.985031   242Ap     6.121854  
     243Ap     6.209380   120App    6.229791   244Ap     6.238443  
     245Ap     6.265385   246Ap     6.374979   247Ap     6.455211  
     248Ap     6.505575   249Ap     6.718362   121App    6.769647  
     250Ap     6.946987   251Ap     7.188371   122App    7.314212  
     252Ap     7.489643   253Ap     7.533981   123App    7.629510  
     254Ap     7.973217   255Ap     8.018112   124App   10.302827  
     125App   10.349640   256Ap    10.355268   126App   10.361808  
     127App   10.374407   257Ap    10.376969   258Ap    10.385569  
     259Ap    10.409123   260Ap    10.445444   261Ap    10.627444  
     128App   12.836893   262Ap    12.856917   129App   12.878274  
     263Ap    12.941346   264Ap    12.951737   265Ap    17.347639  
     266Ap    24.326233   267Ap    24.405645   268Ap    24.448209  
     269Ap    24.491127   270Ap    24.567428   271Ap    25.224141  
     272Ap    46.224107   130App   84.294723   273Ap    84.390819  
     274Ap    84.556812   275Ap    88.566238   276Ap   289.312691  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09262095581994

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1649580715280763
    Two-Electron Energy =                 371.0110563669711610
    Total Energy =                       -305.0926209558199389



Properties 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:    -2.0442      Y:     0.0020      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0442      Y:     0.0020      Z:     0.0000     Total:     2.0442

  Dipole Moment: [D]
     X:    -5.1959      Y:     0.0051      Z:     0.0000     Total:     5.1959


*** tstop() called on g5 at Tue Nov 13 11:12:37 2018
Module time:
	user time   =     172.58 seconds =       2.88 minutes
	system time =       1.67 seconds =       0.03 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =    6041.76 seconds =     100.70 minutes
	system time =      68.94 seconds =       1.15 minutes
	total time  =       1631 seconds =      27.18 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:12:37 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0926209558199389 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264942955059248 [Eh]
	 Opposite-Spin Energy      =      -1.0115639445628535 [Eh]
	 Correlation Energy        =      -1.3380582400687784 [Eh]
	 Total Energy              =    -306.4306791958887288 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088314318353083 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2138767334754241 [Eh]
	 SCS Correlation Energy    =      -1.3227081653107324 [Eh]
	 SCS Total Energy          =    -306.4153291211306964 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:12:42 2018
Module time:
	user time   =      16.97 seconds =       0.28 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6058.73 seconds =     100.98 minutes
	system time =      69.51 seconds =       1.16 minutes
	total time  =       1636 seconds =      27.27 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43067919588873)

   ==> 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 Nov 13 11:12:42 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.772926000000     2.424871130596     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14192  B =      0.00621  C =      0.00595 [cm^-1]
  Rotational constants: A =   4254.67288  B =    186.07930  C =    178.28208 [MHz]
  Nuclear repulsion =  408.928245927014302

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8415464182E-07.
  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:    30.49063814036671    3.04906e+01   1.78626e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -375.34045132234974   -4.05831e+02   7.58545e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -78.27585409814839    2.97065e+02   1.01992e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   3:  -582.26374715099598   -5.03988e+02   3.72550e-02 DIIS
   @DF-RHF iter   4:  -473.87920133936444    1.08385e+02   6.51160e-02 DIIS
   @DF-RHF iter   5:  -600.17256645474038   -1.26293e+02   1.16795e-02 DIIS
   @DF-RHF iter   6:  -601.23547384583287   -1.06291e+00   6.00102e-03 DIIS
   @DF-RHF iter   7:  -601.64583380774411   -4.10360e-01   1.60303e-03 SOSCF, nmicro = 12
   @DF-RHF iter   8:  -601.68451627074830   -3.86825e-02   5.92265e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.68463300723727   -1.16736e-04   2.14064e-07 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.68463300904523   -1.80796e-09   1.49684e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.172900     2Ap   -11.005529     3Ap   -10.989093  
       4Ap   -10.982504     5Ap   -10.960921     6Ap   -10.948285  
       7Ap   -10.938591     8Ap    -7.339135     1App   -5.187296  
       9Ap    -5.187245    10Ap    -5.187145    11Ap    -1.881385  
       2App   -1.881368     3App   -1.881162    12Ap    -1.881141  
      13Ap    -1.881093    14Ap    -0.997212    15Ap    -0.850197  
      16Ap    -0.733509    17Ap    -0.694560    18Ap    -0.544891  
      19Ap    -0.521166    20Ap    -0.482965    21Ap    -0.413430  
      22Ap    -0.357993    23Ap    -0.349693    24Ap    -0.309313  
      25Ap    -0.285791     4App   -0.242545    26Ap    -0.234133  
      27Ap    -0.222407     5App   -0.162807    28Ap    -0.100034  
       6App   -0.074740     7App   -0.002899    29Ap    -0.002084  
       8App    0.015459    30Ap     0.031519  

    Virtual:                                                              

      31Ap     0.244832    32Ap     0.254910    33Ap     0.260056  
       9App    0.272003    34Ap     0.272557    35Ap     0.289762  
      36Ap     0.308121    37Ap     0.334033    38Ap     0.355915  
      10App    0.371658    39Ap     0.371896    11App    0.382578  
      40Ap     0.398867    12App    0.402754    41Ap     0.405414  
      13App    0.411021    42Ap     0.420606    14App    0.435587  
      43Ap     0.438729    15App    0.460227    44Ap     0.463373  
      45Ap     0.468438    46Ap     0.483809    47Ap     0.487930  
      48Ap     0.491326    16App    0.501952    49Ap     0.504398  
      50Ap     0.506692    51Ap     0.510612    17App    0.519774  
      18App    0.525348    52Ap     0.532341    53Ap     0.543948  
      54Ap     0.546955    55Ap     0.563237    56Ap     0.569624  
      19App    0.574838    57Ap     0.584075    58Ap     0.592308  
      59Ap     0.617137    20App    0.624478    60Ap     0.627268  
      21App    0.633766    61Ap     0.635738    22App    0.640955  
      23App    0.650428    62Ap     0.654308    24App    0.660368  
      63Ap     0.667984    64Ap     0.670283    25App    0.684676  
      65Ap     0.685613    26App    0.703222    66Ap     0.703338  
      27App    0.715683    67Ap     0.718715    28App    0.727284  
      68Ap     0.729033    69Ap     0.735730    70Ap     0.750026  
      71Ap     0.753811    29App    0.753906    72Ap     0.768465  
      73Ap     0.780581    74Ap     0.787249    75Ap     0.789174  
      30App    0.792209    76Ap     0.797480    31App    0.798749  
      77Ap     0.805025    78Ap     0.815173    79Ap     0.824605  
      80Ap     0.831520    32App    0.835924    81Ap     0.840643  
      33App    0.845572    82Ap     0.848920    34App    0.862644  
      83Ap     0.870091    35App    0.885284    84Ap     0.887805  
      85Ap     0.902684    36App    0.909729    86Ap     0.935695  
      37App    0.946866    87Ap     0.958789    38App    0.970218  
      88Ap     0.976974    89Ap     0.997732    90Ap     1.002304  
      39App    1.017149    91Ap     1.019122    92Ap     1.024142  
      93Ap     1.028671    94Ap     1.053254    95Ap     1.062556  
      96Ap     1.074458    40App    1.076819    41App    1.079648  
      97Ap     1.092017    42App    1.098461    98Ap     1.099079  
      99Ap     1.112164   100Ap     1.118932   101Ap     1.128163  
     102Ap     1.135428    43App    1.139110   103Ap     1.146815  
     104Ap     1.158051   105Ap     1.181554    44App    1.183975  
     106Ap     1.192194   107Ap     1.226163   108Ap     1.231003  
     109Ap     1.239165   110Ap     1.245438    45App    1.248489  
     111Ap     1.263915   112Ap     1.302400   113Ap     1.313688  
      46App    1.323021    47App    1.336644   114Ap     1.359010  
      48App    1.375492   115Ap     1.378735   116Ap     1.382702  
     117Ap     1.398886    49App    1.401657   118Ap     1.407857  
     119Ap     1.434284    50App    1.444036    51App    1.497807  
     120Ap     1.503441    52App    1.508026    53App    1.517358  
      54App    1.523382   121Ap     1.527864   122Ap     1.546790  
      55App    1.558952   123Ap     1.587980    56App    1.596435  
     124Ap     1.598073    57App    1.627057   125Ap     1.642410  
      58App    1.650166   126Ap     1.676292   127Ap     1.680636  
     128Ap     1.685373   129Ap     1.699459   130Ap     1.713332  
      59App    1.748194   131Ap     1.774688    60App    1.811126  
     132Ap     1.811267   133Ap     1.843336    61App    1.857527  
     134Ap     1.875587    62App    1.881807   135Ap     1.900350  
     136Ap     1.909459   137Ap     1.922157    63App    1.930993  
     138Ap     1.934285   139Ap     1.957734   140Ap     1.969082  
     141Ap     1.985196   142Ap     2.048842    64App    2.084034  
     143Ap     2.086729   144Ap     2.095726    65App    2.104189  
      66App    2.120468   145Ap     2.166596    67App    2.170714  
     146Ap     2.184910   147Ap     2.196478    68App    2.218937  
     148Ap     2.222154   149Ap     2.242075   150Ap     2.265518  
     151Ap     2.275817    69App    2.293178   152Ap     2.300857  
      70App    2.333128   153Ap     2.333148   154Ap     2.344090  
     155Ap     2.367450   156Ap     2.406273    71App    2.433673  
     157Ap     2.435133    72App    2.461194   158Ap     2.461533  
     159Ap     2.490326   160Ap     2.551205   161Ap     2.601272  
      73App    2.610436   162Ap     2.635694   163Ap     2.664963  
      74App    2.690220   164Ap     2.707760   165Ap     2.734279  
     166Ap     2.776387    75App    2.805697   167Ap     2.842955  
     168Ap     2.885432   169Ap     2.898988   170Ap     2.907658  
      76App    2.977591   171Ap     2.981444   172Ap     3.002791  
     173Ap     3.057896   174Ap     3.090309    77App    3.145522  
     175Ap     3.185246   176Ap     3.198026    78App    3.279564  
      79App    3.286563    80App    3.307057   177Ap     3.325585  
      81App    3.329884    82App    3.367913    83App    3.411479  
     178Ap     3.441850   179Ap     3.448151   180Ap     3.465603  
      84App    3.494822   181Ap     3.517925   182Ap     3.532006  
      85App    3.625012   183Ap     3.648177    86App    3.648308  
      87App    3.654342   184Ap     3.660900   185Ap     3.685176  
     186Ap     3.692428   187Ap     3.715291   188Ap     3.720551  
      88App    3.721557    89App    3.723485   189Ap     3.755191  
      90App    3.787806    91App    3.799036    92App    3.809170  
     190Ap     3.827343   191Ap     3.852995    93App    3.879123  
     192Ap     3.885679   193Ap     3.890759    94App    3.895068  
      95App    3.901534   194Ap     3.917609    96App    3.922309  
     195Ap     3.929683    97App    3.944418   196Ap     3.948763  
      98App    3.958128   197Ap     3.982651    99App    4.002903  
     198Ap     4.009486   199Ap     4.019825   100App    4.027207  
     200Ap     4.035809   201Ap     4.044778   202Ap     4.068689  
     203Ap     4.084412   101App    4.085565   102App    4.095197  
     204Ap     4.102807   205Ap     4.112826   206Ap     4.189326  
     207Ap     4.218144   208Ap     4.230678   103App    4.264423  
     209Ap     4.281874   210Ap     4.292011   104App    4.307383  
     105App    4.311840   106App    4.316477   211Ap     4.328044  
     212Ap     4.360166   107App    4.399621   213Ap     4.431261  
     214Ap     4.444778   215Ap     4.456658   108App    4.471424  
     216Ap     4.520609   109App    4.520677   217Ap     4.540424  
     218Ap     4.579176   110App    4.605983   219Ap     4.615229  
     111App    4.664451   112App    4.678823   220Ap     4.720434  
     221Ap     4.731120   113App    4.771093   114App    4.781573  
     115App    4.797885   222Ap     4.813491   223Ap     4.828237  
     224Ap     4.847961   116App    4.879722   117App    4.895853  
     225Ap     4.905104   226Ap     4.913236   227Ap     4.938301  
     228Ap     4.974266   229Ap     4.998431   230Ap     5.076048  
     231Ap     5.089533   118App    5.152756   232Ap     5.184396  
     119App    5.227410   233Ap     5.272618   120App    5.283297  
     234Ap     5.286818   235Ap     5.339262   121App    5.349626  
     236Ap     5.394482   237Ap     5.406974   238Ap     5.439356  
     122App    5.439771   239Ap     5.450575   240Ap     5.571695  
     123App    5.589227   241Ap     5.612045   242Ap     5.643025  
     243Ap     5.682716   244Ap     5.820779   245Ap     5.851954  
     124App    5.871746   246Ap     5.936354   247Ap     5.947716  
     248Ap     5.988353   249Ap     6.002615   125App    6.019475  
     250Ap     6.021007   251Ap     6.084659   252Ap     6.225995  
     253Ap     6.308040   126App    6.339960   254Ap     6.340820  
     255Ap     6.362913   256Ap     6.472808   257Ap     6.554174  
     258Ap     6.606086   259Ap     6.818806   127App    6.879320  
     260Ap     7.045988   261Ap     7.296638   128App    7.426461  
     262Ap     7.601289   263Ap     7.640102   129App    7.741993  
     264Ap     8.084869   265Ap     8.131783   266Ap    24.422425  
     267Ap    24.503361   268Ap    24.546744   269Ap    24.591613  
     270Ap    24.666470   271Ap    25.322293   130App   35.635166  
     272Ap    35.716806   273Ap    35.858302   274Ap    44.042885  
     275Ap    46.338741   276Ap   119.121725  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.68463300904523

   => Energetics <=

    Nuclear Repulsion Energy =            408.9282459270143022
    One-Electron Energy =               -1769.5453841740286407
    Two-Electron Energy =                 758.9325052379690533
    Total Energy =                       -601.6846330090452284



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   178.2449      Y:   114.5585      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -187.3448      Y:  -119.7421      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.0999      Y:    -5.1836      Z:     0.0000     Total:    10.4727

  Dipole Moment: [D]
     X:   -23.1295      Y:   -13.1753      Z:     0.0000     Total:    26.6189


*** tstop() called on g5 at Tue Nov 13 11:13:38 2018
Module time:
	user time   =     214.79 seconds =       3.58 minutes
	system time =       2.67 seconds =       0.04 minutes
	total time  =         56 seconds =       0.93 minutes
Total time:
	user time   =    6273.55 seconds =     104.56 minutes
	system time =      72.19 seconds =       1.20 minutes
	total time  =       1692 seconds =      28.20 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:13:38 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.6846330090452284 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5467998909599384 [Eh]
	 Opposite-Spin Energy      =      -1.4038406052649317 [Eh]
	 Correlation Energy        =      -1.9506404962248700 [Eh]
	 Total Energy              =    -603.6352735052701064 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1822666303199795 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6846087263179179 [Eh]
	 SCS Correlation Energy    =      -1.8668753566378973 [Eh]
	 SCS Total Energy          =    -603.5515083656831621 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:13:44 2018
Module time:
	user time   =      21.35 seconds =       0.36 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    6294.90 seconds =     104.91 minutes
	system time =      72.89 seconds =       1.21 minutes
	total time  =       1698 seconds =      28.30 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.63527350527011)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.770452653613        0.000000000000        0.000000000000
        2     -603.635273505270       84.826199787293       84.826199787293

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    84.826200
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 Nov 13 11:13:45 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.822926000000     2.511473670975     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14078  B =      0.00598  C =      0.00574 [cm^-1]
  Rotational constants: A =   4220.57353  B =    179.37634  C =    172.06356 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8635962334E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.84804361938262    3.52848e+02   1.77796e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -30.98990101540280   -3.83838e+02   4.64890e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.69262085628793   -2.21703e+02   5.76612e-02 DIIS
   @DF-RHF iter   3:  -267.23001189820241   -1.45374e+01   5.14110e-02 DIIS
   @DF-RHF iter   4:  -270.06224133063932   -2.83223e+00   5.02502e-02 DIIS
   @DF-RHF iter   5:  -273.52694034095549   -3.46470e+00   5.02914e-02 DIIS
   @DF-RHF iter   6:  -277.92064204113365   -4.39370e+00   4.70535e-02 DIIS
   @DF-RHF iter   7:  -290.31453134138928   -1.23939e+01   2.89404e-02 DIIS
   @DF-RHF iter   8:  -293.18214717056321   -2.86762e+00   2.05865e-02 DIIS
   @DF-RHF iter   9:  -296.24758010073100   -3.06543e+00   7.01777e-03 DIIS
   @DF-RHF iter  10:  -296.73241185999609   -4.84832e-01   1.07279e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74347102800073   -1.10592e-02   4.32228e-05 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74357959411060   -1.08566e-04   6.21274e-07 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74357962017365   -2.60630e-08   1.65743e-10 SOSCF, nmicro = 8
   @DF-RHF iter  14:  -296.74357962017359    5.68434e-14   4.36214e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464628     2Ap    -5.312814     3Ap    -5.312811  
       1App   -5.312809     4Ap    -2.006713     5Ap    -2.006712  
       2App   -2.006708     6Ap    -2.006703     3App   -2.006703  
       7Ap    -0.607683     4App   -0.126083     8Ap    -0.126058  
       9Ap    -0.126033  

    Virtual:                                                              

      10Ap     0.118056    11Ap     0.145120    12Ap     0.161180  
      13Ap     0.168240    14Ap     0.175742     5App    0.183089  
      15Ap     0.197649    16Ap     0.209407    17Ap     0.223233  
       6App    0.226046    18Ap     0.254209    19Ap     0.255694  
       7App    0.259883    20Ap     0.276353     8App    0.285570  
      21Ap     0.291210    22Ap     0.295145    23Ap     0.301155  
      24Ap     0.318103     9App    0.330180    25Ap     0.330478  
      26Ap     0.345565    10App    0.354248    27Ap     0.355169  
      28Ap     0.366324    11App    0.367365    29Ap     0.373000  
      30Ap     0.374639    12App    0.383023    31Ap     0.386471  
      32Ap     0.389042    33Ap     0.405342    34Ap     0.409433  
      13App    0.409676    35Ap     0.413673    36Ap     0.438307  
      14App    0.441804    37Ap     0.453546    15App    0.459908  
      38Ap     0.474553    16App    0.478438    39Ap     0.488310  
      17App    0.491078    40Ap     0.512255    41Ap     0.518364  
      18App    0.526478    42Ap     0.530797    43Ap     0.537501  
      19App    0.546205    44Ap     0.549123    20App    0.552449  
      45Ap     0.562942    46Ap     0.568288    47Ap     0.584598  
      48Ap     0.593457    21App    0.594663    49Ap     0.610781  
      50Ap     0.617997    51Ap     0.624701    22App    0.626615  
      52Ap     0.628125    23App    0.630610    53Ap     0.635830  
      24App    0.645627    54Ap     0.645639    55Ap     0.655065  
      56Ap     0.657827    25App    0.664146    57Ap     0.667686  
      58Ap     0.685026    59Ap     0.690455    26App    0.692439  
      27App    0.702886    60Ap     0.708518    61Ap     0.712654  
      28App    0.718986    62Ap     0.720278    63Ap     0.748874  
      64Ap     0.751293    29App    0.752568    65Ap     0.759339  
      30App    0.763699    66Ap     0.767006    67Ap     0.794001  
      31App    0.796721    32App    0.814510    68Ap     0.825598  
      33App    0.842073    69Ap     0.849899    70Ap     0.862376  
      34App    0.863794    71Ap     0.869883    72Ap     0.873692  
      35App    0.885940    73Ap     0.898470    74Ap     0.910210  
      75Ap     0.913221    76Ap     0.942812    36App    0.945438  
      77Ap     0.946922    78Ap     0.957699    37App    0.977797  
      79Ap     1.008736    80Ap     1.022917    81Ap     1.037079  
      38App    1.039089    82Ap     1.054880    83Ap     1.057189  
      84Ap     1.062759    85Ap     1.097903    86Ap     1.118975  
      87Ap     1.126900    88Ap     1.149447    89Ap     1.187514  
      39App    1.196635    90Ap     1.198527    40App    1.203425  
      91Ap     1.219528    92Ap     1.239397    93Ap     1.260369  
      41App    1.270636    94Ap     1.285407    95Ap     1.295524  
      96Ap     1.317504    42App    1.323748    43App    1.354945  
      97Ap     1.365627    44App    1.392028    98Ap     1.396438  
      45App    1.404487    99Ap     1.413231    46App    1.433920  
     100Ap     1.435533    47App    1.440473   101Ap     1.459142  
      48App    1.459761    49App    1.463685   102Ap     1.470972  
      50App    1.478067   103Ap     1.492328    51App    1.498939  
     104Ap     1.504787   105Ap     1.533777   106Ap     1.536211  
      52App    1.537188   107Ap     1.560856   108Ap     1.586238  
     109Ap     1.612846    53App    1.633018   110Ap     1.639563  
      54App    1.651612   111Ap     1.658037    55App    1.679139  
     112Ap     1.681334   113Ap     1.692289   114Ap     1.710412  
      56App    1.714015    57App    1.722030   115Ap     1.727882  
     116Ap     1.736851    58App    1.737366   117Ap     1.756897  
     118Ap     1.797112   119Ap     1.833046   120Ap     1.846535  
     121Ap     1.877568   122Ap     1.896490   123Ap     1.930944  
      59App    1.938555    60App    1.969065   124Ap     1.975693  
      61App    1.989283    62App    2.012286   125Ap     2.029956  
     126Ap     2.035396    63App    2.046057   127Ap     2.067912  
     128Ap     2.092016    64App    2.093636   129Ap     2.105136  
     130Ap     2.135333   131Ap     2.146618   132Ap     2.173044  
      65App    2.173417   133Ap     2.190970   134Ap     2.225062  
     135Ap     2.238018    66App    2.285581   136Ap     2.296984  
     137Ap     2.306013   138Ap     2.332913   139Ap     2.378436  
     140Ap     2.408977   141Ap     2.432149    67App    2.436698  
     142Ap     2.446856   143Ap     2.471271   144Ap     2.491456  
     145Ap     2.562711   146Ap     2.616313   147Ap     2.692913  
     148Ap     2.715393   149Ap     2.742421    68App    2.839251  
     150Ap     2.847356   151Ap     2.875439   152Ap     2.899296  
     153Ap     2.948210   154Ap     3.029925    69App    3.089989  
     155Ap     3.245822   156Ap     3.318470    70App    3.446619  
     157Ap     3.558531    71App    3.570218   158Ap     3.584167  
      72App    3.589277   159Ap     3.602302   160Ap     3.650983  
      73App    3.682546    74App    3.691886    75App    3.714539  
      76App    3.727719    77App    3.752226   161Ap     3.759375  
      78App    3.769890   162Ap     3.774830    79App    3.779632  
     163Ap     3.794978    80App    3.812021   164Ap     3.816044  
     165Ap     3.838488   166Ap     3.846780    81App    3.864656  
     167Ap     3.866622   168Ap     3.917973   169Ap     4.001390  
     170Ap     4.036803    82App    4.062494    83App    4.148059  
     171Ap     4.150090   172Ap     4.170382    84App    4.191116  
      85App    4.208904   173Ap     4.210166   174Ap     4.228365  
     175Ap     4.231554   176Ap     4.239486    86App    4.253550  
     177Ap     4.256180   178Ap     4.266437    87App    4.302360  
      88App    4.339528   179Ap     4.348077    89App    4.366773  
     180Ap     4.374875    90App    4.378011    91App    4.384211  
      92App    4.391896   181Ap     4.394955   182Ap     4.403667  
      93App    4.438632   183Ap     4.440900   184Ap     4.496430  
     185Ap     4.533412   186Ap     4.584057   187Ap     4.637219  
     188Ap     4.663106   189Ap     4.682586   190Ap     4.701289  
     191Ap     4.725053    94App    4.727301   192Ap     4.731998  
      95App    4.757308   193Ap     4.761983   194Ap     4.786690  
      96App    4.795724    97App    4.809239   195Ap     4.810900  
      98App    4.817412   196Ap     4.829851    99App    4.837573  
     100App    4.847528   197Ap     4.855060   101App    4.855759  
     198Ap     4.860722   102App    4.879034   199Ap     4.913855  
     200Ap     4.929989   103App    4.964883   201Ap     4.970730  
     104App    4.977509   202Ap     5.017906   203Ap     5.033942  
     105App    5.044700   204Ap     5.047401   205Ap     5.075093  
     106App    5.080924   206Ap     5.087963   107App    5.117176  
     207Ap     5.136740   208Ap     5.152012   108App    5.158459  
     209Ap     5.169580   109App    5.171364   210Ap     5.196668  
     211Ap     5.214082   110App    5.220176   111App    5.233430  
     212Ap     5.293701   213Ap     5.329435   214Ap     5.370747  
     112App    5.380581   113App    5.410266   114App    5.500530  
     115App    5.519493   215Ap     5.543096   116App    5.546233  
     216Ap     5.618589   217Ap     5.623909   218Ap     5.657129  
     117App    5.793333   118App    5.813382   219Ap     5.814542  
     220Ap     5.876426   221Ap     5.910362   119App    5.924483  
     222Ap     5.992088   120App    6.011869   121App    6.041638  
     122App    6.128035   223Ap     6.151599   224Ap     6.166024  
     225Ap     6.237563   226Ap     6.340723   227Ap     6.348423  
     123App    6.381041   228Ap     6.462703   229Ap     6.485529  
     230Ap     6.545359   231Ap     6.583179   124App    6.655915  
     232Ap     6.657640   233Ap     6.807924   234Ap     6.866867  
     235Ap     7.007972   125App    7.049114   236Ap     7.128938  
     237Ap     7.196733   238Ap     7.211850   239Ap     7.256638  
     240Ap     7.325383   241Ap     7.399813   242Ap     7.592238  
     243Ap     7.663537   126App    7.789208   244Ap     7.797601  
     245Ap     7.825947   246Ap     7.875850   247Ap     7.880428  
     248Ap     8.008267   249Ap     8.085688   250Ap     8.233908  
     251Ap     8.301058   252Ap     8.349525   253Ap     8.546251  
     127App    9.403483   254Ap     9.787629   128App    9.818381  
     255Ap     9.955419   256Ap    10.018082   129App   10.096225  
     257Ap    10.520991   258Ap    10.744357   259Ap    10.942740  
     260Ap    11.042952   261Ap    11.060791   262Ap    11.117409  
     263Ap    11.544224   264Ap    12.072513   265Ap    19.805154  
     130App   35.507130   266Ap    35.581311   267Ap    35.713468  
     268Ap    43.900746   269Ap    66.791488   270Ap    66.877993  
     271Ap    66.913268   272Ap    67.013303   273Ap    67.057339  
     274Ap    67.754626   275Ap   118.991420   276Ap   127.424120  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357962017359

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6422412310287200
    Two-Electron Energy =                 227.8986616108551004
    Total Energy =                       -296.7435796201735911



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   180.6071      Y:   118.6499      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -187.8313      Y:  -123.3951      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.2242      Y:    -4.7451      Z:     0.0000     Total:     8.6432

  Dipole Moment: [D]
     X:   -18.3621      Y:   -12.0609      Z:     0.0000     Total:    21.9689


*** tstop() called on g5 at Tue Nov 13 11:14:29 2018
Module time:
	user time   =     165.50 seconds =       2.76 minutes
	system time =       1.21 seconds =       0.02 minutes
	total time  =         44 seconds =       0.73 minutes
Total time:
	user time   =    6461.08 seconds =     107.68 minutes
	system time =      74.12 seconds =       1.24 minutes
	total time  =       1743 seconds =      29.05 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:14:29 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435796201735911 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2126363318192321 [Eh]
	 Opposite-Spin Energy      =      -0.3831387120384016 [Eh]
	 Correlation Energy        =      -0.5957750438576337 [Eh]
	 Total Energy              =    -297.3393546640312479 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708787772730774 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4597664544460819 [Eh]
	 SCS Correlation Energy    =      -0.5306452317191592 [Eh]
	 SCS Total Energy          =    -297.2742248518927681 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:14:34 2018
Module time:
	user time   =      14.91 seconds =       0.25 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6475.99 seconds =     107.93 minutes
	system time =      74.53 seconds =       1.24 minutes
	total time  =       1748 seconds =      29.13 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33935466403125)

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


*** tstart() called on g5
*** at Tue Nov 13 11:14:34 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.822926000000     2.511473670975     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14078  B =      0.00598  C =      0.00574 [cm^-1]
  Rotational constants: A =   4220.57353  B =    179.37634  C =    172.06356 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8635962334E-07.
  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:  -311.02784190344255   -3.11028e+02   3.02011e-02 
   @DF-RHF iter   1:  -304.81940411033668    6.20844e+00   4.28950e-03 
   @DF-RHF iter   2:  -305.00187661917420   -1.82473e-01   2.93640e-03 DIIS
   @DF-RHF iter   3:  -305.08286904786138   -8.09924e-02   8.16969e-04 DIIS
   @DF-RHF iter   4:  -305.09181373235037   -8.94468e-03   2.03773e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09266945487070   -8.55723e-04   1.04883e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09266947582432   -2.09536e-08   1.03946e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09266947582432    0.00000e+00   3.74127e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287245     2Ap   -11.110251     3Ap   -11.081238  
       4Ap   -11.081220     5Ap   -11.054604     6Ap   -11.044636  
       7Ap   -11.044568     8Ap    -1.105995     9Ap    -0.946659  
      10Ap    -0.830838    11Ap    -0.792770    12Ap    -0.642680  
      13Ap    -0.617724    14Ap    -0.509079    15Ap    -0.456907  
      16Ap    -0.448955    17Ap    -0.405639    18Ap    -0.387025  
       1App   -0.344120    19Ap    -0.333916    20Ap    -0.323012  
       2App   -0.265533    21Ap    -0.196953     3App   -0.170956  
       4App   -0.089461  

    Virtual:                                                              

      22Ap     0.117882    23Ap     0.139081     5App    0.144765  
      24Ap     0.185304    25Ap     0.194775    26Ap     0.200375  
      27Ap     0.218412    28Ap     0.231879    29Ap     0.257462  
      30Ap     0.266551    31Ap     0.272929     6App    0.275786  
       7App    0.281141    32Ap     0.292903    33Ap     0.303049  
       8App    0.308651    34Ap     0.312897     9App    0.313100  
      10App    0.319726    35Ap     0.324472    36Ap     0.333428  
      11App    0.334041    12App    0.350927    37Ap     0.355931  
      38Ap     0.375520    39Ap     0.383346    13App    0.392338  
      40Ap     0.395314    41Ap     0.402376    42Ap     0.420636  
      43Ap     0.422498    14App    0.429726    15App    0.436875  
      44Ap     0.437533    45Ap     0.443547    46Ap     0.453454  
      47Ap     0.464441    16App    0.474687    48Ap     0.478892  
      49Ap     0.495765    50Ap     0.500802    51Ap     0.506305  
      52Ap     0.516520    53Ap     0.529831    17App    0.542870  
      54Ap     0.542948    18App    0.547659    55Ap     0.548787  
      19App    0.559118    20App    0.566723    56Ap     0.569232  
      21App    0.579810    57Ap     0.588752    58Ap     0.594594  
      22App    0.596549    59Ap     0.601929    23App    0.607565  
      60Ap     0.617439    24App    0.624988    61Ap     0.631723  
      62Ap     0.646106    63Ap     0.647460    25App    0.651326  
      64Ap     0.662624    65Ap     0.673955    66Ap     0.685131  
      67Ap     0.696039    68Ap     0.698101    26App    0.701285  
      69Ap     0.705399    27App    0.717078    70Ap     0.725813  
      71Ap     0.731113    72Ap     0.737510    73Ap     0.745083  
      28App    0.752666    74Ap     0.758007    29App    0.770247  
      75Ap     0.772219    30App    0.801502    76Ap     0.809807  
      31App    0.819106    32App    0.826035    33App    0.832633  
      77Ap     0.832693    78Ap     0.855451    34App    0.857357  
      79Ap     0.859056    80Ap     0.869927    81Ap     0.893927  
      35App    0.896441    82Ap     0.910498    83Ap     0.915703  
      36App    0.917319    84Ap     0.924956    85Ap     0.935022  
      86Ap     0.935667    87Ap     0.962352    88Ap     0.974979  
      37App    0.982895    38App    0.984076    89Ap     0.988385  
      90Ap     0.996875    91Ap     1.004193    92Ap     1.014915  
      39App    1.026379    93Ap     1.026525    94Ap     1.038250  
      40App    1.047603    95Ap     1.051082    96Ap     1.053338  
      97Ap     1.066382    98Ap     1.079151    41App    1.089804  
      99Ap     1.091503   100Ap     1.099850   101Ap     1.131287  
     102Ap     1.138885   103Ap     1.148337    42App    1.151820  
     104Ap     1.161139   105Ap     1.196336   106Ap     1.209070  
      43App    1.233027   107Ap     1.233861    44App    1.244328  
      45App    1.273201   108Ap     1.280859   109Ap     1.291650  
     110Ap     1.300923    46App    1.307565   111Ap     1.321038  
      47App    1.341237   112Ap     1.349722    48App    1.405546  
     113Ap     1.420013    49App    1.423368    50App    1.435461  
     114Ap     1.470411   115Ap     1.489981    51App    1.518972  
     116Ap     1.536753    52App    1.544865   117Ap     1.567217  
     118Ap     1.589224   119Ap     1.600199   120Ap     1.603349  
     121Ap     1.618824    53App    1.650634   122Ap     1.718737  
      54App    1.718992   123Ap     1.728940    55App    1.781037  
     124Ap     1.781493   125Ap     1.795407   126Ap     1.815240  
      56App    1.829942   127Ap     1.831459   128Ap     1.844190  
     129Ap     1.865582   130Ap     1.876004   131Ap     1.912753  
      57App    1.983994   132Ap     1.989796    58App    1.994883  
     133Ap     1.995463    59App    2.022088   134Ap     2.070757  
     135Ap     2.102355    60App    2.113377    61App    2.124269  
     136Ap     2.137898   137Ap     2.139903    62App    2.162683  
     138Ap     2.170806   139Ap     2.184480    63App    2.188687  
      64App    2.199698   140Ap     2.210590   141Ap     2.223982  
     142Ap     2.234227    65App    2.242005   143Ap     2.246598  
     144Ap     2.269339   145Ap     2.282973   146Ap     2.320581  
     147Ap     2.333993    66App    2.334771   148Ap     2.351135  
      67App    2.366668   149Ap     2.380254   150Ap     2.393571  
     151Ap     2.446395    68App    2.458142   152Ap     2.483179  
      69App    2.490488   153Ap     2.512910    70App    2.528472  
     154Ap     2.532106   155Ap     2.565789    71App    2.587449  
     156Ap     2.595585   157Ap     2.611220   158Ap     2.632533  
     159Ap     2.646131   160Ap     2.680201    72App    2.705552  
     161Ap     2.743489   162Ap     2.787968   163Ap     2.798675  
     164Ap     2.807858    73App    2.879988   165Ap     2.885051  
     166Ap     2.905264   167Ap     2.961333   168Ap     2.988485  
      74App    3.048116   169Ap     3.090242   170Ap     3.102745  
      75App    3.181880    76App    3.190147    77App    3.209546  
     171Ap     3.233723    78App    3.234326    79App    3.270521  
      80App    3.312198   172Ap     3.346672   173Ap     3.353990  
     174Ap     3.371655    81App    3.393238   175Ap     3.420667  
     176Ap     3.432777    82App    3.530098   177Ap     3.550241  
      83App    3.553379    84App    3.555132   178Ap     3.566117  
     179Ap     3.585728   180Ap     3.605208   181Ap     3.620793  
      85App    3.621226    86App    3.625028   182Ap     3.628467  
     183Ap     3.658733    87App    3.694872    88App    3.702931  
      89App    3.715079   184Ap     3.731338   185Ap     3.761686  
      90App    3.801886   186Ap     3.812909   187Ap     3.835042  
      91App    3.846590    92App    3.857262   188Ap     3.879944  
      93App    3.900128   189Ap     3.911818   190Ap     3.918646  
      94App    3.927625   191Ap     3.945402   192Ap     3.962427  
      95App    3.984360   193Ap     3.989081    96App    3.994386  
     194Ap     4.000822   195Ap     4.010105   196Ap     4.084062  
     197Ap     4.116709   198Ap     4.130160   199Ap     4.151524  
      97App    4.166004   200Ap     4.186088    98App    4.210368  
      99App    4.215029   100App    4.217642   201Ap     4.224282  
     202Ap     4.266678   101App    4.300956   203Ap     4.328960  
     204Ap     4.345495   205Ap     4.351478   102App    4.371893  
     206Ap     4.407788   103App    4.428205   207Ap     4.438868  
     208Ap     4.466598   104App    4.508939   209Ap     4.518358  
     210Ap     4.528105   105App    4.570315   106App    4.573540  
     211Ap     4.622412   212Ap     4.629923   107App    4.674377  
     108App    4.684867   109App    4.698447   213Ap     4.714978  
     214Ap     4.728868   215Ap     4.749860   110App    4.780582  
     111App    4.798529   216Ap     4.811618   217Ap     4.817298  
     218Ap     4.841540   219Ap     4.875081   220Ap     4.892462  
     221Ap     4.978792   222Ap     4.984398   112App    5.054982  
     223Ap     5.089807   113App    5.133851   224Ap     5.181195  
     114App    5.185482   225Ap     5.234962   115App    5.252806  
     226Ap     5.299481   227Ap     5.305518   228Ap     5.335994  
     116App    5.341004   229Ap     5.353460   230Ap     5.469631  
     117App    5.489751   231Ap     5.503331   232Ap     5.540693  
     233Ap     5.586091   234Ap     5.723198   235Ap     5.752080  
     118App    5.775623   236Ap     5.843362   237Ap     5.848794  
     238Ap     5.891816   239Ap     5.898903   119App    5.908835  
     240Ap     5.913880   241Ap     5.984612   242Ap     6.121618  
     243Ap     6.208958   120App    6.229765   244Ap     6.238376  
     245Ap     6.265061   246Ap     6.374760   247Ap     6.454923  
     248Ap     6.505066   249Ap     6.718387   121App    6.769205  
     250Ap     6.946488   251Ap     7.187807   122App    7.312823  
     252Ap     7.489503   253Ap     7.533740   123App    7.629072  
     254Ap     7.972137   255Ap     8.014562   124App   10.295471  
     125App   10.344418   256Ap    10.349249   126App   10.355729  
     127App   10.365010   257Ap    10.368871   258Ap    10.375657  
     259Ap    10.396242   260Ap    10.430137   261Ap    10.590135  
     128App   12.830567   262Ap    12.848971   129App   12.869857  
     263Ap    12.932257   264Ap    12.941213   265Ap    17.326057  
     266Ap    24.324642   267Ap    24.405283   268Ap    24.447886  
     269Ap    24.490314   270Ap    24.567322   271Ap    25.223656  
     272Ap    46.218492   130App   84.287236   273Ap    84.374597  
     274Ap    84.529375   275Ap    88.540567   276Ap   289.292725  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09266947582432

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1639345908912446
    Two-Electron Energy =                 371.0099843663299453
    Total Energy =                       -305.0926694758243229



Properties 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:    -2.0452      Y:     0.0012      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0453      Y:     0.0012      Z:     0.0000     Total:     2.0453

  Dipole Moment: [D]
     X:    -5.1985      Y:     0.0030      Z:     0.0000     Total:     5.1985


*** tstop() called on g5 at Tue Nov 13 11:15:22 2018
Module time:
	user time   =     176.16 seconds =       2.94 minutes
	system time =       1.79 seconds =       0.03 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =    6652.17 seconds =     110.87 minutes
	system time =      76.32 seconds =       1.27 minutes
	total time  =       1796 seconds =      29.93 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:15:22 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0926694758243229 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264941852145344 [Eh]
	 Opposite-Spin Energy      =      -1.0115425640262601 [Eh]
	 Correlation Energy        =      -1.3380367492407945 [Eh]
	 Total Energy              =    -306.4307062250651370 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088313950715115 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2138510768315121 [Eh]
	 SCS Correlation Energy    =      -1.3226824719030235 [Eh]
	 SCS Total Energy          =    -306.4153519477273449 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:15:27 2018
Module time:
	user time   =      17.09 seconds =       0.28 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6669.26 seconds =     111.15 minutes
	system time =      76.89 seconds =       1.28 minutes
	total time  =       1801 seconds =      30.02 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43070622506514)

   ==> 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 Nov 13 11:15:27 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.822926000000     2.511473670975     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.14078  B =      0.00598  C =      0.00574 [cm^-1]
  Rotational constants: A =   4220.57353  B =    179.37634  C =    172.06356 [MHz]
  Nuclear repulsion =  405.549798977902014

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8635962334E-07.
  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:    30.45983933022973    3.04598e+01   1.77943e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -375.04092634746172   -4.05501e+02   7.57813e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -75.07107315017193    2.99970e+02   1.01594e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   3:  -582.17887450905368   -5.07108e+02   3.71015e-02 DIIS
   @DF-RHF iter   4:  -472.48353342536188    1.09695e+02   6.56531e-02 DIIS
   @DF-RHF iter   5:  -600.18101747509706   -1.27697e+02   1.16709e-02 DIIS
   @DF-RHF iter   6:  -601.24828586579508   -1.06727e+00   5.92134e-03 DIIS
   @DF-RHF iter   7:  -601.65206302421689   -4.03777e-01   1.63167e-03 SOSCF, nmicro = 12
   @DF-RHF iter   8:  -601.69207003062400   -4.00070e-02   6.07171e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.69219352935022   -1.23499e-04   2.28667e-07 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.69219353139613   -2.04591e-09   1.54581e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.173746     2Ap   -11.005841     3Ap   -10.989453  
       4Ap   -10.982910     5Ap   -10.961153     6Ap   -10.948553  
       7Ap   -10.939177     8Ap    -7.341320     1App   -5.189550  
       9Ap    -5.189486    10Ap    -5.189245    11Ap    -1.883669  
       2App   -1.883658     3App   -1.883284    12Ap    -1.883236  
      13Ap    -1.883167    14Ap    -0.996722    15Ap    -0.850482  
      16Ap    -0.733862    17Ap    -0.694749    18Ap    -0.545027  
      19Ap    -0.521211    20Ap    -0.484718    21Ap    -0.413634  
      22Ap    -0.358327    23Ap    -0.349931    24Ap    -0.309650  
      25Ap    -0.285391     4App   -0.242710    26Ap    -0.233789  
      27Ap    -0.222587     5App   -0.162637    28Ap    -0.097825  
       6App   -0.075129     7App   -0.004588    29Ap    -0.004283  
       8App    0.014812    30Ap     0.023735  

    Virtual:                                                              

      31Ap     0.244438    32Ap     0.255145    33Ap     0.259912  
       9App    0.271730    34Ap     0.272344    35Ap     0.289649  
      36Ap     0.307713    37Ap     0.334074    38Ap     0.355771  
      39Ap     0.370950    10App    0.371305    11App    0.381702  
      40Ap     0.398423    12App    0.402618    41Ap     0.405207  
      13App    0.410724    42Ap     0.419983    14App    0.434787  
      43Ap     0.437911    15App    0.458745    44Ap     0.462221  
      45Ap     0.468535    46Ap     0.482393    47Ap     0.487025  
      48Ap     0.490243    16App    0.499527    49Ap     0.503926  
      50Ap     0.506027    51Ap     0.510329    17App    0.519380  
      18App    0.524422    52Ap     0.532048    53Ap     0.542855  
      54Ap     0.545986    55Ap     0.561897    56Ap     0.569087  
      19App    0.573784    57Ap     0.583685    58Ap     0.591508  
      59Ap     0.616226    20App    0.624203    60Ap     0.626063  
      21App    0.633122    61Ap     0.635307    22App    0.640619  
      23App    0.649359    62Ap     0.654004    24App    0.659655  
      63Ap     0.666271    64Ap     0.669864    25App    0.684392  
      65Ap     0.684946    26App    0.701412    66Ap     0.702970  
      27App    0.714917    67Ap     0.718650    28App    0.725221  
      68Ap     0.727069    69Ap     0.734820    70Ap     0.749172  
      71Ap     0.753261    29App    0.753574    72Ap     0.767610  
      73Ap     0.779239    74Ap     0.787534    75Ap     0.789355  
      30App    0.792717    31App    0.798302    76Ap     0.798572  
      77Ap     0.802220    78Ap     0.815042    79Ap     0.824722  
      80Ap     0.829973    32App    0.833947    81Ap     0.838351  
      33App    0.844292    82Ap     0.846959    34App    0.857847  
      83Ap     0.867786    35App    0.885179    84Ap     0.885451  
      85Ap     0.900080    36App    0.909567    86Ap     0.933104  
      37App    0.945008    87Ap     0.955027    38App    0.967461  
      88Ap     0.975498    89Ap     0.997469    90Ap     0.998009  
      39App    1.015471    91Ap     1.017657    92Ap     1.023815  
      93Ap     1.027002    94Ap     1.050427    95Ap     1.059056  
      96Ap     1.072307    40App    1.075157    41App    1.078484  
      97Ap     1.090777    42App    1.092823    98Ap     1.097498  
      99Ap     1.110345   100Ap     1.115812   101Ap     1.127221  
     102Ap     1.134522    43App    1.138001   103Ap     1.146498  
     104Ap     1.157455   105Ap     1.179705    44App    1.183529  
     106Ap     1.191269   107Ap     1.226222   108Ap     1.232120  
     109Ap     1.238183   110Ap     1.242625    45App    1.246026  
     111Ap     1.256672   112Ap     1.303323   113Ap     1.311932  
      46App    1.322751    47App    1.336369   114Ap     1.356549  
      48App    1.375139   115Ap     1.375356   116Ap     1.380549  
     117Ap     1.398269    49App    1.401670   118Ap     1.404368  
     119Ap     1.431802    50App    1.446520    51App    1.497143  
     120Ap     1.502110    52App    1.505199    53App    1.516250  
      54App    1.519560   121Ap     1.530479   122Ap     1.541240  
      55App    1.553016   123Ap     1.582154    56App    1.588129  
     124Ap     1.596315    57App    1.623016   125Ap     1.636727  
      58App    1.648285   126Ap     1.667504   127Ap     1.677789  
     128Ap     1.685307   129Ap     1.702037   130Ap     1.710530  
      59App    1.747896   131Ap     1.758731    60App    1.809090  
     132Ap     1.810433   133Ap     1.837168    61App    1.851141  
     134Ap     1.873847    62App    1.880974   135Ap     1.898462  
     136Ap     1.908243   137Ap     1.917777   138Ap     1.928842  
      63App    1.929908   139Ap     1.958882   140Ap     1.962773  
     141Ap     1.983584   142Ap     2.042504    64App    2.082957  
     143Ap     2.083486   144Ap     2.090755    65App    2.102736  
      66App    2.119618   145Ap     2.163592    67App    2.166406  
     146Ap     2.178035   147Ap     2.186614   148Ap     2.211775  
      68App    2.213218   149Ap     2.240251   150Ap     2.266648  
     151Ap     2.277271    69App    2.291890   152Ap     2.302265  
     153Ap     2.328603    70App    2.332463   154Ap     2.344164  
     155Ap     2.364933   156Ap     2.401527    71App    2.433097  
     157Ap     2.433557   158Ap     2.458107    72App    2.459260  
     159Ap     2.487615   160Ap     2.545101   161Ap     2.601262  
      73App    2.610575   162Ap     2.634054   163Ap     2.664621  
      74App    2.689850   164Ap     2.707511   165Ap     2.733837  
     166Ap     2.775532    75App    2.805223   167Ap     2.842356  
     168Ap     2.884265   169Ap     2.897747   170Ap     2.907259  
      76App    2.976677   171Ap     2.980958   172Ap     3.001842  
     173Ap     3.057670   174Ap     3.087524    77App    3.145060  
     175Ap     3.183638   176Ap     3.197396    78App    3.279225  
      79App    3.286232    80App    3.306616   177Ap     3.321384  
      81App    3.329500    82App    3.367476    83App    3.410994  
     178Ap     3.440976   179Ap     3.447851   180Ap     3.463473  
      84App    3.494273   181Ap     3.517688   182Ap     3.531394  
      85App    3.624648   183Ap     3.646569    86App    3.647715  
      87App    3.654211   184Ap     3.657960   185Ap     3.684696  
     186Ap     3.687223   187Ap     3.714803   188Ap     3.719745  
      88App    3.721290    89App    3.722884   189Ap     3.754897  
      90App    3.787326    91App    3.797846    92App    3.809088  
     190Ap     3.826462   191Ap     3.851501    93App    3.876070  
     192Ap     3.881201   193Ap     3.887349    94App    3.891368  
      95App    3.899588    96App    3.913418   194Ap     3.914290  
     195Ap     3.926758   196Ap     3.941893    97App    3.943985  
      98App    3.957142   197Ap     3.980359    99App    4.000803  
     198Ap     4.005053   199Ap     4.015932   100App    4.026858  
     200Ap     4.031663   201Ap     4.043871   202Ap     4.066619  
     203Ap     4.084024   101App    4.085087   102App    4.094381  
     204Ap     4.103038   205Ap     4.110950   206Ap     4.187867  
     207Ap     4.216913   208Ap     4.230345   103App    4.263956  
     209Ap     4.275314   210Ap     4.286999   104App    4.306944  
     105App    4.311418   106App    4.316104   211Ap     4.323701  
     212Ap     4.359303   107App    4.398987   213Ap     4.428663  
     214Ap     4.444356   215Ap     4.455005   108App    4.470868  
     216Ap     4.515943   109App    4.520040   217Ap     4.539088  
     218Ap     4.577483   110App    4.605497   219Ap     4.614713  
     111App    4.664066   112App    4.678306   220Ap     4.719829  
     221Ap     4.730200   113App    4.770727   114App    4.781176  
     115App    4.797476   222Ap     4.812623   223Ap     4.824945  
     224Ap     4.846817   116App    4.879110   117App    4.895445  
     225Ap     4.904566   226Ap     4.912268   227Ap     4.936716  
     228Ap     4.972495   229Ap     4.996480   230Ap     5.075447  
     231Ap     5.087279   118App    5.152339   232Ap     5.184019  
     119App    5.227085   233Ap     5.259812   234Ap     5.280065  
     120App    5.282946   235Ap     5.336900   121App    5.349235  
     236Ap     5.393772   237Ap     5.404662   238Ap     5.438539  
     122App    5.439391   239Ap     5.451300   240Ap     5.569694  
     123App    5.588763   241Ap     5.610113   242Ap     5.640456  
     243Ap     5.682396   244Ap     5.820461   245Ap     5.851578  
     124App    5.871409   246Ap     5.935815   247Ap     5.947122  
     248Ap     5.987941   249Ap     6.002095   250Ap     6.018445  
     125App    6.019524   251Ap     6.083912   252Ap     6.225606  
     253Ap     6.307373   254Ap     6.340359   126App    6.340526  
     255Ap     6.362238   256Ap     6.472325   257Ap     6.553795  
     258Ap     6.605379   259Ap     6.818626   127App    6.879049  
     260Ap     7.045465   261Ap     7.296157   128App    7.425439  
     262Ap     7.601157   263Ap     7.640181   129App    7.741669  
     264Ap     8.084346   265Ap     8.128761   266Ap    24.420548  
     267Ap    24.502637   268Ap    24.546084   269Ap    24.590581  
     270Ap    24.665967   271Ap    25.321497   130App   35.630514  
     272Ap    35.704726   273Ap    35.836802   274Ap    44.023416  
     275Ap    46.332631   276Ap   119.115040  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.69219353139613

   => Energetics <=

    Nuclear Repulsion Energy =            405.5497989779020145
    One-Electron Energy =               -1762.7316844470958586
    Two-Electron Energy =                 755.4896919377976019
    Total Energy =                       -601.6921935313961285



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   180.6071      Y:   118.6499      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -189.7389      Y:  -123.9115      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.1319      Y:    -5.2616      Z:     0.0000     Total:    10.5392

  Dipole Moment: [D]
     X:   -23.2109      Y:   -13.3735      Z:     0.0000     Total:    26.7880


*** tstop() called on g5 at Tue Nov 13 11:16:26 2018
Module time:
	user time   =     221.13 seconds =       3.69 minutes
	system time =       2.49 seconds =       0.04 minutes
	total time  =         59 seconds =       0.98 minutes
Total time:
	user time   =    6890.42 seconds =     114.84 minutes
	system time =      79.38 seconds =       1.32 minutes
	total time  =       1860 seconds =      31.00 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:16:26 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.6921935313961285 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5457942301984471 [Eh]
	 Opposite-Spin Energy      =      -1.4025644804610535 [Eh]
	 Correlation Energy        =      -1.9483587106595006 [Eh]
	 Total Energy              =    -603.6405522420556053 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1819314100661490 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6830773765532643 [Eh]
	 SCS Correlation Energy    =      -1.8650087866194134 [Eh]
	 SCS Total Energy          =    -603.5572023180155838 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:16:31 2018
Module time:
	user time   =      20.83 seconds =       0.35 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6911.26 seconds =     115.19 minutes
	system time =      80.04 seconds =       1.33 minutes
	total time  =       1865 seconds =      31.08 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.64055224205561)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.770060889096        0.000000000000        0.000000000000
        2     -603.640552242056       81.267906350236       81.267906350236

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    81.267906
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 Nov 13 11:16:32 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.872926000000     2.598076211353     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13970  B =      0.00577  C =      0.00554 [cm^-1]
  Rotational constants: A =   4187.98116  B =    172.98743  C =    166.12551 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8821648202E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.84787530956356    3.52848e+02   1.77114e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -30.67037977447393   -3.83518e+02   4.65727e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.69540737806221   -2.22025e+02   5.76232e-02 DIIS
   @DF-RHF iter   3:  -267.26431243460286   -1.45689e+01   5.13546e-02 DIIS
   @DF-RHF iter   4:  -269.99826206708138   -2.73395e+00   5.01329e-02 DIIS
   @DF-RHF iter   5:  -273.62007125383030   -3.62181e+00   5.01092e-02 DIIS
   @DF-RHF iter   6:  -276.97544337098213   -3.35537e+00   4.78982e-02 DIIS
   @DF-RHF iter   7:  -289.92202869538949   -1.29466e+01   3.00132e-02 DIIS
   @DF-RHF iter   8:  -292.97358295230015   -3.05155e+00   2.12252e-02 DIIS
   @DF-RHF iter   9:  -296.10215390144413   -3.12857e+00   8.12402e-03 DIIS
   @DF-RHF iter  10:  -296.72796386395748   -6.25810e-01   1.26348e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74335693610072   -1.53931e-02   6.22071e-05 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74357953899920   -2.22603e-04   1.25222e-06 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74357964567292   -1.06674e-07   6.77631e-10 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74357964567321   -2.84217e-13   2.95021e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464625     2Ap    -5.312811     3Ap    -5.312809  
       1App   -5.312807     4Ap    -2.006710     5Ap    -2.006710  
       2App   -2.006705     6Ap    -2.006700     3App   -2.006700  
       7Ap    -0.607683     4App   -0.126083     8Ap    -0.126059  
       9Ap    -0.126033  

    Virtual:                                                              

      10Ap     0.117223    11Ap     0.144407    12Ap     0.160384  
      13Ap     0.168820    14Ap     0.175888     5App    0.183362  
      15Ap     0.197145    16Ap     0.208166    17Ap     0.222284  
       6App    0.224475    18Ap     0.252987    19Ap     0.254636  
       7App    0.258807    20Ap     0.274733     8App    0.284415  
      21Ap     0.290193    22Ap     0.294146    23Ap     0.300188  
      24Ap     0.316516     9App    0.329688    25Ap     0.329718  
      26Ap     0.344309    10App    0.352718    27Ap     0.354470  
      28Ap     0.365130    11App    0.365911    29Ap     0.371186  
      30Ap     0.372429    12App    0.381455    31Ap     0.385038  
      32Ap     0.389575    33Ap     0.404828    13App    0.408202  
      34Ap     0.409428    35Ap     0.412927    36Ap     0.436057  
      14App    0.439712    37Ap     0.451995    15App    0.458235  
      38Ap     0.473693    16App    0.477358    39Ap     0.486895  
      17App    0.489894    40Ap     0.510298    41Ap     0.516838  
      18App    0.525163    42Ap     0.528848    43Ap     0.535761  
      19App    0.545117    44Ap     0.546678    20App    0.550937  
      45Ap     0.561783    46Ap     0.566823    47Ap     0.582810  
      48Ap     0.591757    21App    0.591765    49Ap     0.610655  
      50Ap     0.615793    51Ap     0.622757    22App    0.625623  
      52Ap     0.625914    23App    0.629479    53Ap     0.634800  
      54Ap     0.644865    24App    0.645613    55Ap     0.653312  
      56Ap     0.656740    25App    0.661838    57Ap     0.666256  
      58Ap     0.684534    59Ap     0.688871    26App    0.691777  
      27App    0.700779    60Ap     0.706350    61Ap     0.709561  
      28App    0.717636    62Ap     0.718725    63Ap     0.745559  
      64Ap     0.748213    29App    0.750711    30App    0.758243  
      65Ap     0.761049    66Ap     0.764724    67Ap     0.792581  
      31App    0.794212    32App    0.812299    68Ap     0.820260  
      33App    0.840620    69Ap     0.847372    70Ap     0.858033  
      34App    0.861792    71Ap     0.866205    72Ap     0.871764  
      35App    0.883077    73Ap     0.896886    74Ap     0.905018  
      75Ap     0.910508    36App    0.936875    76Ap     0.937874  
      77Ap     0.944806    78Ap     0.955019    37App    0.975204  
      79Ap     1.003085    80Ap     1.022736    81Ap     1.035299  
      38App    1.035817    82Ap     1.049254    83Ap     1.053741  
      84Ap     1.060471    85Ap     1.098341    86Ap     1.117642  
      87Ap     1.122727    88Ap     1.144243    89Ap     1.186050  
      90Ap     1.193914    39App    1.194149    40App    1.201526  
      91Ap     1.214867    92Ap     1.232919    93Ap     1.256544  
      41App    1.268881    94Ap     1.283639    95Ap     1.292726  
      96Ap     1.314195    42App    1.322228    43App    1.352736  
      97Ap     1.364612    44App    1.391013    98Ap     1.396363  
      45App    1.402431    99Ap     1.409215    46App    1.426674  
     100Ap     1.432413    47App    1.438211    48App    1.457862  
      49App    1.458807   101Ap     1.458861   102Ap     1.463655  
      50App    1.474454   103Ap     1.487968    51App    1.497062  
     104Ap     1.499531   105Ap     1.528689   106Ap     1.531833  
      52App    1.535441   107Ap     1.558438   108Ap     1.582169  
     109Ap     1.608022    53App    1.630689   110Ap     1.635948  
      54App    1.649813   111Ap     1.656156   112Ap     1.677468  
      55App    1.677813   113Ap     1.690331   114Ap     1.708291  
      56App    1.711408    57App    1.719399   115Ap     1.726281  
      58App    1.732242   116Ap     1.732713   117Ap     1.752436  
     118Ap     1.791091   119Ap     1.833029   120Ap     1.841285  
     121Ap     1.872287   122Ap     1.889094   123Ap     1.927714  
      59App    1.936592    60App    1.965949   124Ap     1.976030  
      61App    1.986055    62App    2.010871   125Ap     2.023428  
     126Ap     2.030316    63App    2.043353   127Ap     2.063564  
     128Ap     2.078576    64App    2.089106   129Ap     2.102886  
     130Ap     2.129354   131Ap     2.146719    65App    2.170306  
     132Ap     2.170542   133Ap     2.185991   134Ap     2.216847  
     135Ap     2.231239    66App    2.281016   136Ap     2.295234  
     137Ap     2.303661   138Ap     2.330299   139Ap     2.375654  
     140Ap     2.407091   141Ap     2.429812    67App    2.433312  
     142Ap     2.444050   143Ap     2.461645   144Ap     2.487069  
     145Ap     2.554800   146Ap     2.613670   147Ap     2.689953  
     148Ap     2.711379   149Ap     2.737100    68App    2.833688  
     150Ap     2.844935   151Ap     2.872781   152Ap     2.896189  
     153Ap     2.945082   154Ap     3.026826    69App    3.085680  
     155Ap     3.242757   156Ap     3.315503    70App    3.444720  
     157Ap     3.556413    71App    3.568378   158Ap     3.580874  
      72App    3.587695   159Ap     3.598881   160Ap     3.645017  
      73App    3.680457    74App    3.690318    75App    3.712902  
      76App    3.725805    77App    3.751465   161Ap     3.757731  
      78App    3.767774   162Ap     3.770767    79App    3.774983  
     163Ap     3.792408    80App    3.808485   164Ap     3.810557  
     165Ap     3.836728   166Ap     3.842023   167Ap     3.859659  
      81App    3.862205   168Ap     3.911685   169Ap     3.997855  
     170Ap     4.031112    82App    4.060863    83App    4.146115  
     171Ap     4.148343   172Ap     4.168885    84App    4.189481  
      85App    4.206754   173Ap     4.207914   174Ap     4.226704  
     175Ap     4.229715   176Ap     4.237052    86App    4.251931  
     177Ap     4.254683   178Ap     4.264671    87App    4.300668  
      88App    4.337796   179Ap     4.345713    89App    4.365377  
     180Ap     4.371945    90App    4.376434    91App    4.382337  
      92App    4.389504   181Ap     4.393001   182Ap     4.401579  
      93App    4.435381   183Ap     4.438924   184Ap     4.492890  
     185Ap     4.529288   186Ap     4.580310   187Ap     4.634532  
     188Ap     4.660747   189Ap     4.681210   190Ap     4.698382  
     191Ap     4.722063    94App    4.724845   192Ap     4.728340  
      95App    4.755875   193Ap     4.759546   194Ap     4.784362  
      96App    4.794586    97App    4.807692   195Ap     4.808781  
      98App    4.815138   196Ap     4.826065    99App    4.834771  
     100App    4.845300   197Ap     4.852221   101App    4.852832  
     198Ap     4.857165   102App    4.875897   199Ap     4.911748  
     200Ap     4.927783   103App    4.962391   201Ap     4.964671  
     104App    4.975107   202Ap     5.014742   203Ap     5.031672  
     105App    5.042765   204Ap     5.043362   205Ap     5.073238  
     106App    5.078355   206Ap     5.086100   107App    5.115614  
     207Ap     5.127267   208Ap     5.147167   108App    5.156513  
     209Ap     5.166704   109App    5.169361   210Ap     5.187913  
     211Ap     5.212774   110App    5.217284   111App    5.230288  
     212Ap     5.290538   213Ap     5.326715   214Ap     5.369309  
     112App    5.378587   113App    5.408312   114App    5.498612  
     115App    5.516995   215Ap     5.540002   116App    5.543900  
     216Ap     5.616053   217Ap     5.620868   218Ap     5.653593  
     117App    5.791717   118App    5.811097   219Ap     5.811712  
     220Ap     5.873411   221Ap     5.907047   119App    5.922502  
     222Ap     5.990346   120App    6.010385   121App    6.039932  
     122App    6.126116   223Ap     6.149059   224Ap     6.163491  
     225Ap     6.234987   226Ap     6.338363   227Ap     6.346061  
     123App    6.379424   228Ap     6.460788   229Ap     6.483403  
     230Ap     6.543429   231Ap     6.581318   124App    6.650975  
     232Ap     6.651003   233Ap     6.805256   234Ap     6.863344  
     235Ap     7.004682   125App    7.044594   236Ap     7.126600  
     237Ap     7.194404   238Ap     7.209232   239Ap     7.254751  
     240Ap     7.322980   241Ap     7.397634   242Ap     7.590202  
     243Ap     7.661589   126App    7.784574   244Ap     7.795142  
     245Ap     7.823830   246Ap     7.873703   247Ap     7.877803  
     248Ap     8.006669   249Ap     8.083675   250Ap     8.232080  
     251Ap     8.297063   252Ap     8.345161   253Ap     8.538945  
     127App    9.397139   254Ap     9.773362   128App    9.811532  
     255Ap     9.950802   256Ap    10.010004   129App   10.091021  
     257Ap    10.516558   258Ap    10.740274   259Ap    10.939997  
     260Ap    11.041465   261Ap    11.059286   262Ap    11.114809  
     263Ap    11.542007   264Ap    12.067007   265Ap    19.797314  
     130App   35.505179   266Ap    35.572251   267Ap    35.695011  
     268Ap    43.885019   269Ap    66.788203   270Ap    66.876137  
     271Ap    66.911064   272Ap    67.010014   273Ap    67.055103  
     274Ap    67.752151   275Ap   118.987345   276Ap   127.414726  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357964567321

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6422901597444479
    Two-Electron Energy =                 227.8987105140712117
    Total Energy =                       -296.7435796456732078



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   182.9692      Y:   122.7413      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -190.2880      Y:  -127.6502      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.3188      Y:    -4.9089      Z:     0.0000     Total:     8.8126

  Dipole Moment: [D]
     X:   -18.6025      Y:   -12.4771      Z:     0.0000     Total:    22.3994


*** tstop() called on g5 at Tue Nov 13 11:17:21 2018
Module time:
	user time   =     185.54 seconds =       3.09 minutes
	system time =       1.24 seconds =       0.02 minutes
	total time  =         49 seconds =       0.82 minutes
Total time:
	user time   =    7097.58 seconds =     118.29 minutes
	system time =      81.30 seconds =       1.36 minutes
	total time  =       1915 seconds =      31.92 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:17:21 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435796456732078 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2125434486652706 [Eh]
	 Opposite-Spin Energy      =      -0.3828419187252685 [Eh]
	 Correlation Energy        =      -0.5953853673905392 [Eh]
	 Total Energy              =    -297.3389650130637278 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708478162217569 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4594103024703222 [Eh]
	 SCS Correlation Energy    =      -0.5302581186920791 [Eh]
	 SCS Total Energy          =    -297.2738377643652825 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:17:25 2018
Module time:
	user time   =      14.19 seconds =       0.24 minutes
	system time =       0.41 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7111.77 seconds =     118.53 minutes
	system time =      81.71 seconds =       1.36 minutes
	total time  =       1919 seconds =      31.98 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33896501306373)

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


*** tstart() called on g5
*** at Tue Nov 13 11:17:25 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.872926000000     2.598076211353     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13970  B =      0.00577  C =      0.00554 [cm^-1]
  Rotational constants: A =   4187.98116  B =    172.98743  C =    166.12551 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8821648202E-07.
  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:  -311.02792030692655   -3.11028e+02   3.01962e-02 
   @DF-RHF iter   1:  -304.81944324967407    6.20848e+00   4.28929e-03 
   @DF-RHF iter   2:  -305.00192184553924   -1.82479e-01   2.93611e-03 DIIS
   @DF-RHF iter   3:  -305.08290076663354   -8.09789e-02   8.17123e-04 DIIS
   @DF-RHF iter   4:  -305.09184642016152   -8.94565e-03   2.03868e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09270273269323   -8.56313e-04   1.05029e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09270275371500   -2.10218e-08   1.04341e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09270275371489    1.13687e-13   3.17913e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287310     2Ap   -11.110269     3Ap   -11.081245  
       4Ap   -11.081231     5Ap   -11.054617     6Ap   -11.044644  
       7Ap   -11.044584     8Ap    -1.106030     9Ap    -0.946671  
      10Ap    -0.830848    11Ap    -0.792783    12Ap    -0.642691  
      13Ap    -0.617736    14Ap    -0.509090    15Ap    -0.456920  
      16Ap    -0.448966    17Ap    -0.405648    18Ap    -0.387044  
       1App   -0.344142    19Ap    -0.333933    20Ap    -0.323020  
       2App   -0.265560    21Ap    -0.196965     3App   -0.170966  
       4App   -0.089484  

    Virtual:                                                              

      22Ap     0.117284    23Ap     0.138745     5App    0.144050  
      24Ap     0.185286    25Ap     0.194452    26Ap     0.200335  
      27Ap     0.218052    28Ap     0.231477    29Ap     0.257026  
      30Ap     0.266087    31Ap     0.272569     6App    0.275546  
       7App    0.280405    32Ap     0.291518    33Ap     0.302973  
       8App    0.307860    34Ap     0.311537     9App    0.312657  
      10App    0.318803    35Ap     0.324145    36Ap     0.332451  
      11App    0.333824    12App    0.349655    37Ap     0.354692  
      38Ap     0.373735    39Ap     0.381356    13App    0.389015  
      40Ap     0.395704    41Ap     0.401917    42Ap     0.420317  
      43Ap     0.421680    14App    0.428964    15App    0.436774  
      44Ap     0.437454    45Ap     0.442791    46Ap     0.453085  
      47Ap     0.463946    16App    0.473777    48Ap     0.479115  
      49Ap     0.494754    50Ap     0.499627    51Ap     0.505131  
      52Ap     0.514124    53Ap     0.529568    17App    0.542758  
      54Ap     0.543043    55Ap     0.547256    18App    0.547359  
      19App    0.559130    20App    0.566686    56Ap     0.569311  
      21App    0.579601    57Ap     0.588451    58Ap     0.592333  
      22App    0.594574    59Ap     0.601335    23App    0.605977  
      60Ap     0.615558    24App    0.624683    61Ap     0.631879  
      62Ap     0.644254    63Ap     0.647276    25App    0.650886  
      64Ap     0.662270    65Ap     0.673628    66Ap     0.684120  
      67Ap     0.695875    68Ap     0.698664    26App    0.701238  
      69Ap     0.705164    27App    0.716839    70Ap     0.724098  
      71Ap     0.730195    72Ap     0.737092    73Ap     0.744162  
      28App    0.752104    74Ap     0.756493    29App    0.769878  
      75Ap     0.771692    30App    0.800987    76Ap     0.806947  
      31App    0.817816    32App    0.822660    77Ap     0.831060  
      33App    0.831926    78Ap     0.852964    34App    0.854348  
      79Ap     0.855988    80Ap     0.863982    81Ap     0.888399  
      35App    0.892112    82Ap     0.911087    83Ap     0.914103  
      36App    0.914492    84Ap     0.923474    85Ap     0.934263  
      86Ap     0.934500    87Ap     0.960641    88Ap     0.974175  
      37App    0.980692    38App    0.983218    89Ap     0.985899  
      90Ap     0.993824    91Ap     1.001594    92Ap     1.013946  
      39App    1.017847    93Ap     1.024283    94Ap     1.037634  
      40App    1.045653    95Ap     1.049477    96Ap     1.053315  
      97Ap     1.065468    98Ap     1.074155    41App    1.089653  
      99Ap     1.090191   100Ap     1.100910   101Ap     1.131353  
     102Ap     1.139116   103Ap     1.145751    42App    1.149412  
     104Ap     1.155640   105Ap     1.194290   106Ap     1.208068  
     107Ap     1.229890    43App    1.232899    44App    1.244259  
      45App    1.273089   108Ap     1.279247   109Ap     1.290501  
     110Ap     1.301027    46App    1.307203   111Ap     1.317949  
     112Ap     1.340451    47App    1.341260    48App    1.405315  
     113Ap     1.418553    49App    1.422895    50App    1.434563  
     114Ap     1.464406   115Ap     1.488401    51App    1.518842  
     116Ap     1.527276    52App    1.544472   117Ap     1.565539  
     118Ap     1.587712   119Ap     1.599350   120Ap     1.600449  
     121Ap     1.616920    53App    1.650588    54App    1.718025  
     122Ap     1.718862   123Ap     1.730462   124Ap     1.779986  
      55App    1.780569   125Ap     1.795159   126Ap     1.814890  
     127Ap     1.828198    56App    1.829769   128Ap     1.843507  
     129Ap     1.865991   130Ap     1.874278   131Ap     1.911858  
      57App    1.983972   132Ap     1.987993    58App    1.993156  
     133Ap     1.994766    59App    2.021764   134Ap     2.071228  
     135Ap     2.101217    60App    2.107672    61App    2.118225  
     136Ap     2.131658   137Ap     2.137850    62App    2.152656  
     138Ap     2.166742    63App    2.176253   139Ap     2.178090  
      64App    2.195934   140Ap     2.207609   141Ap     2.222111  
     142Ap     2.233317    65App    2.240873   143Ap     2.248356  
     144Ap     2.264122   145Ap     2.269243   146Ap     2.309494  
     147Ap     2.323037    66App    2.334673   148Ap     2.344221  
      67App    2.363799   149Ap     2.366653   150Ap     2.386453  
     151Ap     2.447442    68App    2.453022   152Ap     2.474985  
      69App    2.480541   153Ap     2.511385    70App    2.528608  
     154Ap     2.532875   155Ap     2.565270   156Ap     2.584857  
      71App    2.586646   157Ap     2.605984   158Ap     2.616284  
     159Ap     2.641640   160Ap     2.680276    72App    2.704830  
     161Ap     2.743092   162Ap     2.786689   163Ap     2.796720  
     164Ap     2.806792    73App    2.879253   165Ap     2.884946  
     166Ap     2.904534   167Ap     2.961378   168Ap     2.983549  
      74App    3.047901   169Ap     3.089857   170Ap     3.101081  
      75App    3.181813    76App    3.190107    77App    3.209422  
     171Ap     3.229033    78App    3.234251    79App    3.270361  
      80App    3.311995   172Ap     3.345079   173Ap     3.354062  
     174Ap     3.369538    81App    3.392555   175Ap     3.421187  
     176Ap     3.432301    82App    3.529956   177Ap     3.549762  
      83App    3.553007    84App    3.555141   178Ap     3.564536  
     179Ap     3.585407   180Ap     3.599898   181Ap     3.620597  
      85App    3.620805    86App    3.624726   182Ap     3.625859  
     183Ap     3.658579    87App    3.694519    88App    3.701887  
      89App    3.714146   184Ap     3.730614   185Ap     3.760311  
      90App    3.801813   186Ap     3.809483   187Ap     3.833331  
      91App    3.846487    92App    3.857089   188Ap     3.879454  
      93App    3.899465   189Ap     3.910126   190Ap     3.918329  
      94App    3.927638   191Ap     3.945190   192Ap     3.961730  
      95App    3.984159   193Ap     3.989050    96App    3.994025  
     194Ap     4.000346   195Ap     4.008903   196Ap     4.082293  
     197Ap     4.115813   198Ap     4.129770   199Ap     4.145535  
      97App    4.165916   200Ap     4.185911    98App    4.210322  
      99App    4.214870   100App    4.217526   201Ap     4.223712  
     202Ap     4.266571   101App    4.300635   203Ap     4.327233  
     204Ap     4.345270   205Ap     4.348864   102App    4.371680  
     206Ap     4.403366   103App    4.427845   207Ap     4.438898  
     208Ap     4.465224   104App    4.508803   209Ap     4.513011  
     210Ap     4.519588   105App    4.570183   106App    4.573393  
     211Ap     4.621753   212Ap     4.628692   107App    4.674286  
     108App    4.684800   109App    4.698353   213Ap     4.714610  
     214Ap     4.726435   215Ap     4.748880   110App    4.780307  
     111App    4.798440   216Ap     4.811336   217Ap     4.816510  
     218Ap     4.840773   219Ap     4.873814   220Ap     4.891435  
     221Ap     4.978452   222Ap     4.982869   112App    5.054885  
     223Ap     5.089808   113App    5.133847   224Ap     5.181119  
     114App    5.185396   225Ap     5.233817   115App    5.252760  
     226Ap     5.299294   227Ap     5.305298   228Ap     5.334808  
     116App    5.340983   229Ap     5.353460   230Ap     5.468634  
     117App    5.489695   231Ap     5.502147   232Ap     5.538820  
     233Ap     5.586136   234Ap     5.723290   235Ap     5.751874  
     118App    5.775553   236Ap     5.843194   237Ap     5.848227  
     238Ap     5.891699   239Ap     5.898194   119App    5.908500  
     240Ap     5.913280   241Ap     5.984236   242Ap     6.121455  
     243Ap     6.208470   120App    6.229706   244Ap     6.238429  
     245Ap     6.264905   246Ap     6.374532   247Ap     6.454761  
     248Ap     6.504742   249Ap     6.718406   121App    6.768779  
     250Ap     6.945846   251Ap     7.187374   122App    7.310985  
     252Ap     7.489729   253Ap     7.532973   123App    7.628642  
     254Ap     7.970700   255Ap     8.010758   124App   10.288746  
     125App   10.339590   256Ap    10.343663   126App   10.349971  
     127App   10.356575   257Ap    10.359935   258Ap    10.367024  
     259Ap    10.385078   260Ap    10.416215   261Ap    10.555580  
     128App   12.824682   262Ap    12.841526   129App   12.861595  
     263Ap    12.923822   264Ap    12.931786   265Ap    17.306132  
     266Ap    24.322917   267Ap    24.405081   268Ap    24.447600  
     269Ap    24.489685   270Ap    24.567214   271Ap    25.223267  
     272Ap    46.214355   130App   84.280536   273Ap    84.359517  
     274Ap    84.503243   275Ap    88.516798   276Ap   289.274220  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09270275371489

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1631750594842742
    Two-Electron Energy =                 371.0091915570325227
    Total Energy =                       -305.0927027537148888



Properties 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:    -2.0460      Y:     0.0005      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0460      Y:     0.0005      Z:     0.0000     Total:     2.0460

  Dipole Moment: [D]
     X:    -5.2005      Y:     0.0013      Z:     0.0000     Total:     5.2005


*** tstop() called on g5 at Tue Nov 13 11:18:12 2018
Module time:
	user time   =     174.41 seconds =       2.91 minutes
	system time =       1.71 seconds =       0.03 minutes
	total time  =         47 seconds =       0.78 minutes
Total time:
	user time   =    7286.21 seconds =     121.44 minutes
	system time =      83.42 seconds =       1.39 minutes
	total time  =       1966 seconds =      32.77 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:18:12 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927027537148888 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264934771779098 [Eh]
	 Opposite-Spin Energy      =      -1.0115227237008404 [Eh]
	 Correlation Energy        =      -1.3380162008787502 [Eh]
	 Total Energy              =    -306.4307189545936581 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088311590593033 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2138272684410085 [Eh]
	 SCS Correlation Energy    =      -1.3226584275003117 [Eh]
	 SCS Total Energy          =    -306.4153611812151894 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:18:17 2018
Module time:
	user time   =      17.19 seconds =       0.29 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7303.40 seconds =     121.72 minutes
	system time =      83.97 seconds =       1.40 minutes
	total time  =       1971 seconds =      32.85 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43071895459366)

   ==> 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 Nov 13 11:18:17 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.872926000000     2.598076211353     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13970  B =      0.00577  C =      0.00554 [cm^-1]
  Rotational constants: A =   4187.98116  B =    172.98743  C =    166.12551 [MHz]
  Nuclear repulsion =  402.321237526738685

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8821648202E-07.
  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:    30.45810043410958    3.04581e+01   1.77283e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -374.72424504247465   -4.05182e+02   7.56445e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -71.97669402098489    3.02748e+02   1.01228e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -582.10360845178411   -5.10127e+02   3.69809e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -469.12360471053535    1.12980e+02   6.69332e-02 DIIS
   @DF-RHF iter   5:  -600.11037653624214   -1.30987e+02   1.19795e-02 DIIS
   @DF-RHF iter   6:  -601.23093607487181   -1.12056e+00   5.90923e-03 DIIS
   @DF-RHF iter   7:  -601.64923668922313   -4.18301e-01   1.82125e-03 SOSCF, nmicro = 12
   @DF-RHF iter   8:  -601.69835804443460   -4.91214e-02   7.29344e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.69854179045376   -1.83746e-04   3.83510e-07 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.69854179605056   -5.59680e-09   3.84891e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.174878     2Ap   -11.006442     3Ap   -10.990003  
       4Ap   -10.983517     5Ap   -10.961621     6Ap   -10.949069  
       7Ap   -10.939980     8Ap    -7.343626     1App   -5.191900  
       9Ap    -5.191846    10Ap    -5.191487    11Ap    -1.886039  
       2App   -1.886031     3App   -1.885546    12Ap    -1.885506  
      13Ap    -1.885381    14Ap    -0.996792    15Ap    -0.850999  
      16Ap    -0.734430    17Ap    -0.695213    18Ap    -0.545439  
      19Ap    -0.521561    20Ap    -0.486685    21Ap    -0.414082  
      22Ap    -0.358873    23Ap    -0.350421    24Ap    -0.310192  
      25Ap    -0.285438     4App   -0.243175    26Ap    -0.233842  
      27Ap    -0.223037     5App   -0.162894    28Ap    -0.096297  
       6App   -0.075712     7App   -0.006522    29Ap    -0.006521  
       8App    0.014028    30Ap     0.016952  

    Virtual:                                                              

      31Ap     0.244150    32Ap     0.255300    33Ap     0.259729  
       9App    0.271414    34Ap     0.272042    35Ap     0.289436  
      36Ap     0.307216    37Ap     0.333963    38Ap     0.355550  
      39Ap     0.369916    10App    0.370772    11App    0.380705  
      40Ap     0.397886    12App    0.402260    41Ap     0.404877  
      13App    0.410301    42Ap     0.419095    14App    0.433907  
      43Ap     0.436884    15App    0.457233    44Ap     0.460891  
      45Ap     0.468747    46Ap     0.480751    47Ap     0.485862  
      48Ap     0.489525    16App    0.497078    49Ap     0.503357  
      50Ap     0.505415    51Ap     0.509928    17App    0.518793  
      18App    0.523399    52Ap     0.531618    53Ap     0.541331  
      54Ap     0.545176    55Ap     0.560426    56Ap     0.568452  
      19App    0.572551    57Ap     0.583149    58Ap     0.590644  
      59Ap     0.615172    20App    0.623785    60Ap     0.624708  
      21App    0.632314    61Ap     0.634739    22App    0.640108  
      23App    0.648176    62Ap     0.653497    24App    0.658817  
      63Ap     0.664367    64Ap     0.669320    25App    0.684003  
      65Ap     0.684127    26App    0.699503    66Ap     0.702357  
      27App    0.713898    67Ap     0.718394    28App    0.723062  
      68Ap     0.724962    69Ap     0.734015    70Ap     0.748139  
      71Ap     0.752699    29App    0.753084    72Ap     0.766611  
      73Ap     0.777455    74Ap     0.787053    75Ap     0.789730  
      30App    0.793111    31App    0.797776    76Ap     0.798264  
      77Ap     0.800075    78Ap     0.814822    79Ap     0.824596  
      80Ap     0.828261    32App    0.831908    81Ap     0.836099  
      33App    0.843053    82Ap     0.844868    34App    0.853142  
      83Ap     0.865398    84Ap     0.882908    35App    0.885044  
      85Ap     0.897925    36App    0.909215    86Ap     0.929646  
      37App    0.942994    87Ap     0.951650    38App    0.964540  
      88Ap     0.973472    89Ap     0.992915    90Ap     0.997494  
      39App    1.013521    91Ap     1.015914    92Ap     1.023297  
      93Ap     1.025323    94Ap     1.047317    95Ap     1.054983  
      96Ap     1.070683    40App    1.073266    41App    1.077172  
      42App    1.087236    97Ap     1.089276    98Ap     1.095624  
      99Ap     1.108137   100Ap     1.113107   101Ap     1.126538  
     102Ap     1.133212    43App    1.136861   103Ap     1.145942  
     104Ap     1.156731   105Ap     1.177249    44App    1.182921  
     106Ap     1.190081   107Ap     1.225532   108Ap     1.233050  
     109Ap     1.236100   110Ap     1.241052    45App    1.243611  
     111Ap     1.249818   112Ap     1.303568   113Ap     1.311569  
      46App    1.322315    47App    1.335875   114Ap     1.354147  
     115Ap     1.368816    48App    1.374590   116Ap     1.380135  
     117Ap     1.396831    49App    1.401419   118Ap     1.402244  
     119Ap     1.429986    50App    1.447777    51App    1.496192  
     120Ap     1.500910    52App    1.502720    53App    1.513419  
      54App    1.517670   121Ap     1.531994   122Ap     1.538152  
      55App    1.546550   123Ap     1.576490    56App    1.579704  
     124Ap     1.594252    57App    1.620326   125Ap     1.630159  
      58App    1.646629   126Ap     1.657520   127Ap     1.674990  
     128Ap     1.684581   129Ap     1.704025   130Ap     1.707028  
     131Ap     1.740330    59App    1.747331    60App    1.807262  
     132Ap     1.809716   133Ap     1.835318    61App    1.845017  
     134Ap     1.872048    62App    1.879937   135Ap     1.896414  
     136Ap     1.906433   137Ap     1.912835   138Ap     1.922926  
      63App    1.928815   139Ap     1.955075   140Ap     1.960468  
     141Ap     1.982363   142Ap     2.034467   143Ap     2.080157  
      64App    2.081784   144Ap     2.088088    65App    2.100830  
      66App    2.118655   145Ap     2.148559    67App    2.162200  
     146Ap     2.174342   147Ap     2.178640    68App    2.206727  
     148Ap     2.208771   149Ap     2.238736   150Ap     2.268895  
     151Ap     2.277268    69App    2.290517   152Ap     2.300818  
     153Ap     2.324009    70App    2.331482   154Ap     2.344084  
     155Ap     2.361274   156Ap     2.396797   157Ap     2.432206  
      71App    2.432316   158Ap     2.453701    72App    2.456812  
     159Ap     2.485118   160Ap     2.541409   161Ap     2.600845  
      73App    2.609686   162Ap     2.632735   163Ap     2.664089  
      74App    2.689159   164Ap     2.707190   165Ap     2.733108  
     166Ap     2.774040    75App    2.804468   167Ap     2.841427  
     168Ap     2.882918   169Ap     2.896214   170Ap     2.906881  
      76App    2.975582   171Ap     2.980078   172Ap     3.000818  
     173Ap     3.057058   174Ap     3.085119    77App    3.144370  
     175Ap     3.181112   176Ap     3.196769    78App    3.278668  
      79App    3.285668    80App    3.305949   177Ap     3.316775  
      81App    3.328917    82App    3.366842    83App    3.410289  
     178Ap     3.439560   179Ap     3.447247   180Ap     3.461449  
      84App    3.493547   181Ap     3.517349   182Ap     3.530632  
      85App    3.624081   183Ap     3.644003    86App    3.646954  
      87App    3.653872   184Ap     3.655465   185Ap     3.683258  
     186Ap     3.684399   187Ap     3.714191   188Ap     3.719050  
      88App    3.720849    89App    3.722143   189Ap     3.754121  
      90App    3.786679    91App    3.796619    92App    3.808867  
     190Ap     3.825850   191Ap     3.850473    93App    3.872954  
     192Ap     3.877185   193Ap     3.885105    94App    3.887101  
      95App    3.897656    96App    3.905025   194Ap     3.910737  
     195Ap     3.922408   196Ap     3.937710    97App    3.943332  
      98App    3.956003   197Ap     3.978085   198Ap     3.998211  
      99App    3.998783   199Ap     4.013344   200Ap     4.025361  
     100App    4.026327   201Ap     4.042516   202Ap     4.064705  
     203Ap     4.083782   101App    4.084459   102App    4.093302  
     204Ap     4.102465   205Ap     4.108740   206Ap     4.185924  
     207Ap     4.215103   208Ap     4.229641   103App    4.263303  
     209Ap     4.264209   210Ap     4.284131   104App    4.306306  
     105App    4.310785   106App    4.315496   211Ap     4.320958  
     212Ap     4.358575   107App    4.398105   213Ap     4.426044  
     214Ap     4.443656   215Ap     4.452845   108App    4.470099  
     216Ap     4.511005   109App    4.519215   217Ap     4.538066  
     218Ap     4.576296   110App    4.604801   219Ap     4.614044  
     111App    4.663446   112App    4.677538   220Ap     4.718970  
     221Ap     4.728822   113App    4.770115   114App    4.780569  
     115App    4.796837   222Ap     4.811394   223Ap     4.822117  
     224Ap     4.845847   116App    4.878267   117App    4.894812  
     225Ap     4.903827   226Ap     4.911088   227Ap     4.935273  
     228Ap     4.970727   229Ap     4.995135   230Ap     5.074615  
     231Ap     5.084979   118App    5.151715   232Ap     5.183504  
     119App    5.226565   233Ap     5.241738   234Ap     5.278739  
     120App    5.282339   235Ap     5.334026   121App    5.348636  
     236Ap     5.393018   237Ap     5.403204   238Ap     5.437055  
     122App    5.438799   239Ap     5.451519   240Ap     5.567897  
     123App    5.588097   241Ap     5.608429   242Ap     5.637908  
     243Ap     5.681935   244Ap     5.819979   245Ap     5.850839  
     124App    5.870851   246Ap     5.935073   247Ap     5.946316  
     248Ap     5.987420   249Ap     6.001305   250Ap     6.016765  
     125App    6.019238   251Ap     6.082988   252Ap     6.225010  
     253Ap     6.306381   254Ap     6.339784   126App    6.340461  
     255Ap     6.361525   256Ap     6.471597   257Ap     6.553226  
     258Ap     6.604588   259Ap     6.818204   127App    6.878322  
     260Ap     7.044471   261Ap     7.295380   128App    7.423380  
     262Ap     7.601095   263Ap     7.639310   129App    7.740849  
     264Ap     8.082966   265Ap     8.124828   266Ap    24.418323  
     267Ap    24.501848   268Ap    24.545217   269Ap    24.589453  
     270Ap    24.665242   271Ap    25.320558   130App   35.626197  
     272Ap    35.693293   273Ap    35.816071   274Ap    44.005296  
     275Ap    46.327523   276Ap   119.108597  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.69854179605056

   => Energetics <=

    Nuclear Repulsion Energy =            402.3212375267386847
    One-Electron Energy =               -1756.1995320232470021
    Two-Electron Energy =                 752.1797527004576978
    Total Energy =                       -601.6985417960505629



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   182.9692      Y:   122.7413      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -192.1494      Y:  -128.0969      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.1802      Y:    -5.3556      Z:     0.0000     Total:    10.6282

  Dipole Moment: [D]
     X:   -23.3337      Y:   -13.6127      Z:     0.0000     Total:    27.0142


*** tstop() called on g5 at Tue Nov 13 11:19:13 2018
Module time:
	user time   =     211.87 seconds =       3.53 minutes
	system time =       2.61 seconds =       0.04 minutes
	total time  =         56 seconds =       0.93 minutes
Total time:
	user time   =    7515.30 seconds =     125.26 minutes
	system time =      86.59 seconds =       1.44 minutes
	total time  =       2027 seconds =      33.78 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:19:13 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.6985417960505629 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5449209410992932 [Eh]
	 Opposite-Spin Energy      =      -1.4014405885361456 [Eh]
	 Correlation Energy        =      -1.9463615296354388 [Eh]
	 Total Energy              =    -603.6449033256859593 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1816403136997644 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6817287062433748 [Eh]
	 SCS Correlation Energy    =      -1.8633690199431392 [Eh]
	 SCS Total Energy          =    -603.5619108159936559 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:19:19 2018
Module time:
	user time   =      21.20 seconds =       0.35 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    7536.50 seconds =     125.61 minutes
	system time =      87.30 seconds =       1.46 minutes
	total time  =       2033 seconds =      33.88 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.64490332568596)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.769683967657        0.000000000000        0.000000000000
        2     -603.644903325686       78.301038253133       78.301038253133

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    78.301038
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 Nov 13 11:19:19 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.922926000000     2.684678751732     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13866  B =      0.00557  C =      0.00535 [cm^-1]
  Rotational constants: A =   4156.82104  B =    166.89647  C =    160.45423 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8979714778E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.85196788011444    3.52852e+02   1.76502e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -30.50965941660743   -3.83362e+02   4.75532e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.71234535778765   -2.22203e+02   5.75852e-02 DIIS
   @DF-RHF iter   3:  -267.74752831092110   -1.50352e+01   5.10550e-02 DIIS
   @DF-RHF iter   4:  -273.23091384180651   -5.48339e+00   4.99105e-02 DIIS
   @DF-RHF iter   5:  -279.83409578633734   -6.60318e+00   4.46096e-02 DIIS
   @DF-RHF iter   6:  -289.66004657836669   -9.82595e+00   3.04614e-02 DIIS
   @DF-RHF iter   7:  -292.44103197662491   -2.78099e+00   2.25841e-02 DIIS
   @DF-RHF iter   8:  -295.96917809623375   -3.52815e+00   8.90051e-03 DIIS
   @DF-RHF iter   9:  -296.72690857579306   -7.57730e-01   1.14847e-03 SOSCF, nmicro = 9
   @DF-RHF iter  10:  -296.74323410892367   -1.63255e-02   7.74031e-05 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74357979556282   -3.45687e-04   1.92410e-06 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74358005175628   -2.56193e-07   1.62916e-09 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358005175674   -4.54747e-13   4.00370e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464623     2Ap    -5.312809     3Ap    -5.312806  
       1App   -5.312805     4Ap    -2.006708     5Ap    -2.006708  
       2App   -2.006704     6Ap    -2.006698     3App   -2.006698  
       7Ap    -0.607683     4App   -0.126083     8Ap    -0.126060  
       9Ap    -0.126034  

    Virtual:                                                              

      10Ap     0.116396    11Ap     0.143686    12Ap     0.159536  
      13Ap     0.169441    14Ap     0.175980     5App    0.183588  
      15Ap     0.196676    16Ap     0.206923    17Ap     0.221310  
       6App    0.222932    18Ap     0.251787    19Ap     0.253576  
       7App    0.257759    20Ap     0.273145     8App    0.283262  
      21Ap     0.289146    22Ap     0.293104    23Ap     0.299248  
      24Ap     0.314840    25Ap     0.328777     9App    0.329178  
      26Ap     0.343086    10App    0.351200    27Ap     0.353492  
      28Ap     0.363454    11App    0.364523    29Ap     0.369730  
      30Ap     0.370621    12App    0.379927    31Ap     0.383603  
      32Ap     0.390199    33Ap     0.404170    13App    0.406622  
      34Ap     0.409237    35Ap     0.412449    36Ap     0.433817  
      14App    0.437619    37Ap     0.450419    15App    0.456565  
      38Ap     0.472924    16App    0.476266    39Ap     0.485446  
      17App    0.488749    40Ap     0.508159    41Ap     0.515286  
      18App    0.523965    42Ap     0.526904    43Ap     0.533989  
      19App    0.543946    44Ap     0.544456    20App    0.549418  
      45Ap     0.560657    46Ap     0.565389    47Ap     0.581085  
      21App    0.588783    48Ap     0.590014    49Ap     0.610093  
      50Ap     0.613376    51Ap     0.620877    52Ap     0.624016  
      22App    0.624619    23App    0.628318    53Ap     0.633592  
      54Ap     0.644075    24App    0.645577    55Ap     0.651414  
      56Ap     0.655641    25App    0.659491    57Ap     0.664785  
      58Ap     0.683842    59Ap     0.687813    26App    0.691523  
      27App    0.698868    60Ap     0.702982    61Ap     0.707697  
      28App    0.716687    62Ap     0.717413    63Ap     0.741623  
      64Ap     0.745508    29App    0.747940    30App    0.753844  
      65Ap     0.761296    66Ap     0.763642    67Ap     0.791298  
      31App    0.791848    32App    0.810106    68Ap     0.815044  
      33App    0.838982    69Ap     0.844852    70Ap     0.853577  
      34App    0.859817    71Ap     0.861799    72Ap     0.870542  
      35App    0.880283    73Ap     0.895279    74Ap     0.900308  
      75Ap     0.908031    36App    0.928403    76Ap     0.933021  
      77Ap     0.942293    78Ap     0.952274    37App    0.972617  
      79Ap     0.997546    80Ap     1.022403    38App    1.032690  
      81Ap     1.033127    82Ap     1.042934    83Ap     1.051043  
      84Ap     1.059065    85Ap     1.098134    86Ap     1.115016  
      87Ap     1.119746    88Ap     1.139564    89Ap     1.184290  
      90Ap     1.189279    39App    1.191751    40App    1.199639  
      91Ap     1.210358    92Ap     1.226371    93Ap     1.253443  
      41App    1.267208    94Ap     1.281950    95Ap     1.290596  
      96Ap     1.311263    42App    1.320759    43App    1.350549  
      97Ap     1.363426    44App    1.390217    98Ap     1.396295  
      45App    1.400571    99Ap     1.405489    46App    1.419933  
     100Ap     1.429106    47App    1.435913    48App    1.453243  
     101Ap     1.455725    49App    1.456679   102Ap     1.458103  
      50App    1.471796   103Ap     1.481972   104Ap     1.495014  
      51App    1.495226   105Ap     1.523461   106Ap     1.530437  
      52App    1.533542   107Ap     1.556208   108Ap     1.578804  
     109Ap     1.602869    53App    1.628412   110Ap     1.632081  
      54App    1.648156   111Ap     1.653915   112Ap     1.673737  
      55App    1.676449   113Ap     1.688283   114Ap     1.706156  
      56App    1.709210    57App    1.716970   115Ap     1.723947  
      58App    1.727344   116Ap     1.729186   117Ap     1.748848  
     118Ap     1.784954   119Ap     1.828018   120Ap     1.840689  
     121Ap     1.866392   122Ap     1.881401   123Ap     1.927359  
      59App    1.934576    60App    1.962897   124Ap     1.976467  
      61App    1.983193    62App    2.009452   125Ap     2.014351  
     126Ap     2.026869    63App    2.040952   127Ap     2.059230  
     128Ap     2.065666    64App    2.084478   129Ap     2.101483  
     130Ap     2.125485   131Ap     2.147755    65App    2.167153  
     132Ap     2.168005   133Ap     2.181139   134Ap     2.206016  
     135Ap     2.225341    66App    2.276660   136Ap     2.293660  
     137Ap     2.301299   138Ap     2.328004   139Ap     2.372913  
     140Ap     2.405293   141Ap     2.427600    67App    2.430059  
     142Ap     2.441095   143Ap     2.452347   144Ap     2.483196  
     145Ap     2.547343   146Ap     2.611227   147Ap     2.686981  
     148Ap     2.707688   149Ap     2.732099    68App    2.827738  
     150Ap     2.842469   151Ap     2.869742   152Ap     2.892857  
     153Ap     2.942182   154Ap     3.023869    69App    3.081489  
     155Ap     3.239300   156Ap     3.312347    70App    3.442869  
     157Ap     3.554306    71App    3.566570   158Ap     3.577450  
      72App    3.586164   159Ap     3.595555   160Ap     3.640117  
      73App    3.678421    74App    3.688792    75App    3.711320  
      76App    3.723919    77App    3.750881   161Ap     3.756239  
      78App    3.765528   162Ap     3.766592    79App    3.770614  
     163Ap     3.787778    80App    3.805588   164Ap     3.808346  
     165Ap     3.834685   166Ap     3.837983   167Ap     3.853596  
      81App    3.859930   168Ap     3.904383   169Ap     3.994819  
     170Ap     4.026166    82App    4.059293    83App    4.144248  
     171Ap     4.146608   172Ap     4.167361    84App    4.187883  
      85App    4.204672   173Ap     4.205911   174Ap     4.225078  
     175Ap     4.227952   176Ap     4.234910    86App    4.250323  
     177Ap     4.253233   178Ap     4.263061    87App    4.299013  
      88App    4.336116   179Ap     4.343603    89App    4.364017  
     180Ap     4.369089    90App    4.374843    91App    4.380534  
      92App    4.387218   181Ap     4.391029   182Ap     4.399553  
      93App    4.432246   183Ap     4.436937   184Ap     4.489126  
     185Ap     4.525455   186Ap     4.576642   187Ap     4.632321  
     188Ap     4.658586   189Ap     4.679692   190Ap     4.695943  
     191Ap     4.719103    94App    4.722451   192Ap     4.724875  
      95App    4.754459   193Ap     4.757399   194Ap     4.782093  
      96App    4.793466    97App    4.806177   195Ap     4.806700  
      98App    4.812957   196Ap     4.822568    99App    4.831967  
     100App    4.843182   197Ap     4.849552   101App    4.850047  
     198Ap     4.853984   102App    4.872837   199Ap     4.909798  
     200Ap     4.925806   201Ap     4.959064   103App    4.959821  
     104App    4.972706   202Ap     5.012097   203Ap     5.029448  
     204Ap     5.039291   105App    5.040878   205Ap     5.071967  
     106App    5.075902   206Ap     5.084486   107App    5.114087  
     207Ap     5.115205   208Ap     5.143172   108App    5.154615  
     209Ap     5.163451   109App    5.167412   210Ap     5.182736  
     211Ap     5.211602   110App    5.214338   111App    5.227302  
     212Ap     5.287455   213Ap     5.324021   214Ap     5.367919  
     112App    5.376640   113App    5.406410   114App    5.496730  
     115App    5.514578   215Ap     5.537324   116App    5.541629  
     216Ap     5.613554   217Ap     5.617800   218Ap     5.650553  
     117App    5.790137   219Ap     5.808890   118App    5.808922  
     220Ap     5.870523   221Ap     5.904193   119App    5.920552  
     222Ap     5.988785   120App    6.008934   121App    6.038251  
     122App    6.124233   223Ap     6.146083   224Ap     6.160987  
     225Ap     6.232490   226Ap     6.336180   227Ap     6.343944  
     123App    6.377840   228Ap     6.458999   229Ap     6.481441  
     230Ap     6.541535   231Ap     6.579207   232Ap     6.645301  
     124App    6.646259   233Ap     6.802783   234Ap     6.860098  
     235Ap     7.001092   125App    7.040142   236Ap     7.124367  
     237Ap     7.191974   238Ap     7.206749   239Ap     7.252912  
     240Ap     7.320819   241Ap     7.395444   242Ap     7.588206  
     243Ap     7.659682   126App    7.780092   244Ap     7.792778  
     245Ap     7.821712   246Ap     7.871654   247Ap     7.875008  
     248Ap     8.005113   249Ap     8.081685   250Ap     8.230289  
     251Ap     8.293256   252Ap     8.340867   253Ap     8.531858  
     127App    9.391319   254Ap     9.758996   128App    9.804568  
     255Ap     9.945109   256Ap    10.003272   129App   10.085958  
     257Ap    10.511891   258Ap    10.736565   259Ap    10.937165  
     260Ap    11.040011   261Ap    11.057841   262Ap    11.112306  
     263Ap    11.539908   264Ap    12.062045   265Ap    19.790530  
     130App   35.503617   266Ap    35.563861   267Ap    35.677599  
     268Ap    43.870460   269Ap    66.784928   270Ap    66.874401  
     271Ap    66.908977   272Ap    67.006924   273Ap    67.052937  
     274Ap    67.749835   275Ap   118.983580   276Ap   127.407061  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358005175674

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423220750041310
    Two-Electron Energy =                 227.8987420232473653
    Total Energy =                       -296.7435800517567941



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   185.3314      Y:   126.8327      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -192.7448      Y:  -131.9053      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.4134      Y:    -5.0726      Z:     0.0000     Total:     8.9827

  Dipole Moment: [D]
     X:   -18.8429      Y:   -12.8933      Z:     0.0000     Total:    22.8318


*** tstop() called on g5 at Tue Nov 13 11:20:04 2018
Module time:
	user time   =     167.80 seconds =       2.80 minutes
	system time =       1.20 seconds =       0.02 minutes
	total time  =         45 seconds =       0.75 minutes
Total time:
	user time   =    7705.09 seconds =     128.42 minutes
	system time =      88.52 seconds =       1.48 minutes
	total time  =       2078 seconds =      34.63 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:20:04 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435800517567372 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2124561751245513 [Eh]
	 Opposite-Spin Energy      =      -0.3825666804135858 [Eh]
	 Correlation Energy        =      -0.5950228555381372 [Eh]
	 Total Energy              =    -297.3386029072948986 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708187250415171 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4590800164963029 [Eh]
	 SCS Correlation Energy    =      -0.5298987415378200 [Eh]
	 SCS Total Energy          =    -297.2734787932945437 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:20:08 2018
Module time:
	user time   =      14.21 seconds =       0.24 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7719.30 seconds =     128.66 minutes
	system time =      88.94 seconds =       1.48 minutes
	total time  =       2082 seconds =      34.70 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33860290729490)

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


*** tstart() called on g5
*** at Tue Nov 13 11:20:08 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.922926000000     2.684678751732     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13866  B =      0.00557  C =      0.00535 [cm^-1]
  Rotational constants: A =   4156.82104  B =    166.89647  C =    160.45423 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8979714778E-07.
  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:  -311.02797327933229   -3.11028e+02   3.01930e-02 
   @DF-RHF iter   1:  -304.81946900222380    6.20850e+00   4.28913e-03 
   @DF-RHF iter   2:  -305.00195211234114   -1.82483e-01   2.93590e-03 DIIS
   @DF-RHF iter   3:  -305.08292185991940   -8.09697e-02   8.17252e-04 DIIS
   @DF-RHF iter   4:  -305.09186838298183   -8.94652e-03   2.03948e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09272519368221   -8.56811e-04   1.05156e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09272521476453   -2.10823e-08   1.04622e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09272521476407    4.54747e-13   4.44461e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287359     2Ap   -11.110282     3Ap   -11.081250  
       4Ap   -11.081238     5Ap   -11.054627     6Ap   -11.044648  
       7Ap   -11.044596     8Ap    -1.106055     9Ap    -0.946679  
      10Ap    -0.830855    11Ap    -0.792793    12Ap    -0.642699  
      13Ap    -0.617744    14Ap    -0.509097    15Ap    -0.456928  
      16Ap    -0.448974    17Ap    -0.405654    18Ap    -0.387058  
       1App   -0.344158    19Ap    -0.333946    20Ap    -0.323025  
       2App   -0.265580    21Ap    -0.196973     3App   -0.170973  
       4App   -0.089502  

    Virtual:                                                              

      22Ap     0.116710    23Ap     0.138376     5App    0.143314  
      24Ap     0.185199    25Ap     0.194041    26Ap     0.200289  
      27Ap     0.217657    28Ap     0.231095    29Ap     0.256576  
      30Ap     0.265579    31Ap     0.272279     6App    0.275238  
       7App    0.279737    32Ap     0.290233    33Ap     0.302864  
       8App    0.306941    34Ap     0.310231     9App    0.312330  
      10App    0.317856    35Ap     0.323759    36Ap     0.331533  
      11App    0.333627    12App    0.348351    37Ap     0.353438  
      38Ap     0.371781    39Ap     0.379146    13App    0.385866  
      40Ap     0.395904    41Ap     0.401485    42Ap     0.419095  
      43Ap     0.421768    14App    0.428219    15App    0.436679  
      44Ap     0.436965    45Ap     0.442213    46Ap     0.452737  
      47Ap     0.463417    16App    0.472819    48Ap     0.478768  
      49Ap     0.493632    50Ap     0.498800    51Ap     0.504076  
      52Ap     0.512089    53Ap     0.529305    17App    0.542643  
      54Ap     0.543141    55Ap     0.546062    18App    0.547054  
      19App    0.559139    20App    0.566645    56Ap     0.569372  
      21App    0.579362    57Ap     0.587800    58Ap     0.589949  
      22App    0.592745    59Ap     0.600904    23App    0.604412  
      60Ap     0.613881    24App    0.624393    61Ap     0.632054  
      62Ap     0.642459    63Ap     0.647413    25App    0.650453  
      64Ap     0.661861    65Ap     0.673381    66Ap     0.682965  
      67Ap     0.695706    68Ap     0.699100    26App    0.701249  
      69Ap     0.705058    27App    0.716653    70Ap     0.721823  
      71Ap     0.729542    72Ap     0.736786    73Ap     0.743426  
      28App    0.751575    74Ap     0.754828    29App    0.769356  
      75Ap     0.771211    30App    0.800581    76Ap     0.804165  
      31App    0.816720    32App    0.819175    77Ap     0.828730  
      33App    0.831641    78Ap     0.848274    34App    0.851984  
      79Ap     0.854648    80Ap     0.858955    81Ap     0.883269  
      35App    0.887670    82Ap     0.911749    36App    0.911924  
      83Ap     0.912554    84Ap     0.921841    85Ap     0.933560  
      86Ap     0.933707    87Ap     0.958574    88Ap     0.973157  
      37App    0.978561    89Ap     0.982113    38App    0.982427  
      90Ap     0.991665    91Ap     0.999194    39App    1.008795  
      92Ap     1.013151    93Ap     1.022598    94Ap     1.037148  
      40App    1.044515    95Ap     1.047712    96Ap     1.053289  
      97Ap     1.063119    98Ap     1.070202    99Ap     1.088894  
      41App    1.089537   100Ap     1.102190   101Ap     1.131365  
     102Ap     1.139395   103Ap     1.142366    42App    1.147284  
     104Ap     1.150736   105Ap     1.190970   106Ap     1.206913  
     107Ap     1.226305    43App    1.232806    44App    1.244191  
      45App    1.272994   108Ap     1.277074   109Ap     1.289727  
     110Ap     1.300939    46App    1.306914   111Ap     1.313183  
     112Ap     1.336452    47App    1.341231    48App    1.405089  
     113Ap     1.417501    49App    1.422403    50App    1.433789  
     114Ap     1.457631   115Ap     1.487675   116Ap     1.518499  
      51App    1.518756    52App    1.544145   117Ap     1.564323  
     118Ap     1.585857   119Ap     1.597353   120Ap     1.599332  
     121Ap     1.615363    53App    1.650542    54App    1.717242  
     122Ap     1.719020   123Ap     1.731595   124Ap     1.779087  
      55App    1.780163   125Ap     1.795114   126Ap     1.814511  
     127Ap     1.824776    56App    1.829641   128Ap     1.843031  
     129Ap     1.866227   130Ap     1.872470   131Ap     1.911147  
      57App    1.984026   132Ap     1.986085    58App    1.991824  
     133Ap     1.994341    59App    2.021540   134Ap     2.071038  
     135Ap     2.100069    60App    2.102200    61App    2.112693  
     136Ap     2.124203   137Ap     2.137319    62App    2.143580  
     138Ap     2.160342    63App    2.163240   139Ap     2.173232  
      64App    2.194736   140Ap     2.200986   141Ap     2.219011  
     142Ap     2.231902    65App    2.239870   143Ap     2.247203  
     144Ap     2.253164   145Ap     2.262150   146Ap     2.293551  
     147Ap     2.313635    66App    2.334587   148Ap     2.341507  
     149Ap     2.356463    67App    2.360437   150Ap     2.387665  
      68App    2.448208   151Ap     2.449169   152Ap     2.467731  
      69App    2.471350   153Ap     2.508510    70App    2.527105  
     154Ap     2.533530   155Ap     2.564741   156Ap     2.569178  
      71App    2.585992   157Ap     2.594015   158Ap     2.611592  
     159Ap     2.641104   160Ap     2.680333    72App    2.704172  
     161Ap     2.742849   162Ap     2.785500   163Ap     2.794624  
     164Ap     2.807526    73App    2.878612   165Ap     2.884580  
     166Ap     2.904014   167Ap     2.961367   168Ap     2.979558  
      74App    3.047699   169Ap     3.087714   170Ap     3.100032  
      75App    3.181766    76App    3.190060    77App    3.209301  
     171Ap     3.223125    78App    3.234196    79App    3.270253  
      80App    3.311832   172Ap     3.343102   173Ap     3.354107  
     174Ap     3.368054    81App    3.392062   175Ap     3.421698  
     176Ap     3.431880    82App    3.529842   177Ap     3.548837  
      83App    3.552679    84App    3.555208   178Ap     3.562425  
     179Ap     3.584988   180Ap     3.594230    85App    3.620440  
     181Ap     3.620443   182Ap     3.624150    86App    3.624492  
     183Ap     3.658353    87App    3.694203    88App    3.700872  
      89App    3.713442   184Ap     3.729924   185Ap     3.759049  
      90App    3.801763   186Ap     3.806099   187Ap     3.832029  
      91App    3.846391    92App    3.856935   188Ap     3.879045  
      93App    3.898900   189Ap     3.908405   190Ap     3.918009  
      94App    3.927630   191Ap     3.944879   192Ap     3.961187  
      95App    3.984011   193Ap     3.989020    96App    3.993648  
     194Ap     3.999698   195Ap     4.007897   196Ap     4.080418  
     197Ap     4.115049   198Ap     4.129210   199Ap     4.142474  
      97App    4.165847   200Ap     4.185937    98App    4.210288  
      99App    4.214732   100App    4.217417   201Ap     4.223548  
     202Ap     4.266544   101App    4.300318   203Ap     4.325586  
     204Ap     4.344778   205Ap     4.346818   102App    4.371472  
     206Ap     4.400281   103App    4.427512   207Ap     4.439066  
     208Ap     4.462863   209Ap     4.499794   104App    4.508655  
     210Ap     4.519285   105App    4.570055   106App    4.573231  
     211Ap     4.621234   212Ap     4.627633   107App    4.674197  
     108App    4.684729   109App    4.698273   213Ap     4.714168  
     214Ap     4.724350   215Ap     4.748345   110App    4.780034  
     111App    4.798347   216Ap     4.811054   217Ap     4.815799  
     218Ap     4.840396   219Ap     4.872804   220Ap     4.891129  
     221Ap     4.978167   222Ap     4.981619   112App    5.054808  
     223Ap     5.089836   113App    5.133848   224Ap     5.181091  
     114App    5.185304   225Ap     5.232620   115App    5.252719  
     226Ap     5.299138   227Ap     5.305054   228Ap     5.333291  
     116App    5.340972   229Ap     5.353265   230Ap     5.467887  
     117App    5.489644   231Ap     5.501556   232Ap     5.537096  
     233Ap     5.586133   234Ap     5.723350   235Ap     5.751586  
     118App    5.775500   236Ap     5.843035   237Ap     5.847753  
     238Ap     5.891652   239Ap     5.897752   119App    5.908322  
     240Ap     5.913110   241Ap     5.983869   242Ap     6.121266  
     243Ap     6.207962   120App    6.229621   244Ap     6.238548  
     245Ap     6.264864   246Ap     6.374298   247Ap     6.454651  
     248Ap     6.504487   249Ap     6.718325   121App    6.768376  
     250Ap     6.945115   251Ap     7.187019   122App    7.308906  
     252Ap     7.489681   253Ap     7.531737   123App    7.628266  
     254Ap     7.968749   255Ap     8.007028   124App   10.282649  
     125App   10.335119   256Ap    10.338488   126App   10.344466  
     127App   10.349100   257Ap    10.350173   258Ap    10.359368  
     259Ap    10.376058   260Ap    10.403101   261Ap    10.523894  
     128App   12.819219   262Ap    12.834516   129App   12.853513  
     263Ap    12.915971   264Ap    12.922735   265Ap    17.287630  
     266Ap    24.321162   267Ap    24.404995   268Ap    24.447332  
     269Ap    24.489192   270Ap    24.567098   271Ap    25.222960  
     272Ap    46.211701   130App   84.274554   273Ap    84.345475  
     274Ap    84.478649   275Ap    88.494706   276Ap   289.257015  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09272521476407

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1626214890375195
    Two-Electron Energy =                 371.0086155255365838
    Total Energy =                       -305.0927252147640729



Properties 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:    -2.0466      Y:     0.0000      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0466      Y:     0.0000      Z:     0.0000     Total:     2.0466

  Dipole Moment: [D]
     X:    -5.2020      Y:     0.0001      Z:     0.0000     Total:     5.2020


*** tstop() called on g5 at Tue Nov 13 11:20:54 2018
Module time:
	user time   =     172.29 seconds =       2.87 minutes
	system time =       1.66 seconds =       0.03 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =    7891.62 seconds =     131.53 minutes
	system time =      90.61 seconds =       1.51 minutes
	total time  =       2128 seconds =      35.47 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:20:54 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927252147640729 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264923484790006 [Eh]
	 Opposite-Spin Energy      =      -1.0115044587414257 [Eh]
	 Correlation Energy        =      -1.3379968072204262 [Eh]
	 Total Energy              =    -306.4307220219844794 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088307828263335 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2138053504897108 [Eh]
	 SCS Correlation Energy    =      -1.3226361333160443 [Eh]
	 SCS Total Energy          =    -306.4153613480801255 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:20:59 2018
Module time:
	user time   =      16.95 seconds =       0.28 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7908.57 seconds =     131.81 minutes
	system time =      91.17 seconds =       1.52 minutes
	total time  =       2133 seconds =      35.55 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43072202198448)

   ==> 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 Nov 13 11:20:59 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.922926000000     2.684678751732     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13866  B =      0.00557  C =      0.00535 [cm^-1]
  Rotational constants: A =   4156.82104  B =    166.89647  C =    160.45423 [MHz]
  Nuclear repulsion =  399.231994935643002

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.8979714778E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    30.46091087696180    3.04609e+01   1.76691e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    27,   11 ]

   @DF-RHF iter   1:  -374.44397467939666   -4.04905e+02   7.54741e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -69.04166266797367    3.05402e+02   1.00785e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -582.00406808479124   -5.12962e+02   3.68965e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -468.22700657229586    1.13777e+02   6.68675e-02 DIIS
   @DF-RHF iter   5:  -600.11019008876576   -1.31883e+02   1.20012e-02 DIIS
   @DF-RHF iter   6:  -601.24000818857235   -1.12982e+00   5.87009e-03 DIIS
   @DF-RHF iter   7:  -601.65406478722173   -4.14057e-01   1.83394e-03 SOSCF, nmicro = 12
   @DF-RHF iter   8:  -601.70374255145100   -4.96778e-02   7.36025e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.70392975582126   -1.87204e-04   3.91441e-07 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.70392976146752   -5.64626e-09   3.82032e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.176184     2Ap   -11.007246     3Ap   -10.990690  
       4Ap   -10.984268     5Ap   -10.962258     6Ap   -10.949761  
       7Ap   -10.940933     8Ap    -7.345960     1App   -5.194261  
       9Ap    -5.194217    10Ap    -5.193786    11Ap    -1.888408  
       2App   -1.888402     3App   -1.887853    12Ap    -1.887823  
      13Ap    -1.887662    14Ap    -0.997262    15Ap    -0.851684  
      16Ap    -0.735151    17Ap    -0.695873    18Ap    -0.546052  
      19Ap    -0.522129    20Ap    -0.488758    21Ap    -0.414707  
      22Ap    -0.359574    23Ap    -0.351096    24Ap    -0.310880  
      25Ap    -0.285813     4App   -0.243855    26Ap    -0.234200  
      27Ap    -0.223684     5App   -0.163456    28Ap    -0.095333  
       6App   -0.076433    29Ap    -0.008744     7App   -0.008570  
      30Ap     0.011026     8App    0.013125  

    Virtual:                                                              

      31Ap     0.243942    32Ap     0.255365    33Ap     0.259537  
       9App    0.271063    34Ap     0.271674    35Ap     0.289148  
      36Ap     0.306656    37Ap     0.333715    38Ap     0.355266  
      39Ap     0.368819    10App    0.370108    11App    0.379624  
      40Ap     0.397285    12App    0.401739    41Ap     0.404459  
      13App    0.409787    42Ap     0.417969    14App    0.432977  
      43Ap     0.435708    15App    0.455711    44Ap     0.459440  
      45Ap     0.468979    46Ap     0.478956    47Ap     0.484503  
      48Ap     0.489091    16App    0.494627    49Ap     0.502688  
      50Ap     0.504850    51Ap     0.509441    17App    0.518057  
      18App    0.522317    52Ap     0.531081    53Ap     0.539514  
      54Ap     0.544433    55Ap     0.558885    56Ap     0.567738  
      19App    0.571179    57Ap     0.582511    58Ap     0.589726  
      59Ap     0.613986    60Ap     0.623261    20App    0.623265  
      21App    0.631392    61Ap     0.634056    22App    0.639475  
      23App    0.646932    62Ap     0.652805    24App    0.657895  
      63Ap     0.662355    64Ap     0.668684    65Ap     0.683211  
      25App    0.683532    26App    0.697520    66Ap     0.701543  
      27App    0.712574    67Ap     0.717549    28App    0.720934  
      68Ap     0.723122    69Ap     0.733332    70Ap     0.746981  
      71Ap     0.752065    29App    0.752464    72Ap     0.765517  
      73Ap     0.775297    74Ap     0.786082    75Ap     0.789963  
      30App    0.793397    76Ap     0.795978    31App    0.797232  
      77Ap     0.799623    78Ap     0.814477    79Ap     0.824246  
      80Ap     0.826432    32App    0.829861    81Ap     0.833976  
      33App    0.841874    82Ap     0.842636    34App    0.848735  
      83Ap     0.863028    84Ap     0.880194    35App    0.884816  
      85Ap     0.896009    36App    0.908710    86Ap     0.925374  
      37App    0.940875    87Ap     0.948831    38App    0.961555  
      88Ap     0.970502    89Ap     0.988532    90Ap     0.996979  
      39App    1.011344    91Ap     1.014036    92Ap     1.022471  
      93Ap     1.023825    94Ap     1.044099    95Ap     1.050707  
      96Ap     1.069350    40App    1.071080    41App    1.075749  
      42App    1.081982    97Ap     1.087535    98Ap     1.093573  
      99Ap     1.105715   100Ap     1.110922   101Ap     1.125959  
     102Ap     1.131515    43App    1.135701   103Ap     1.145199  
     104Ap     1.155843   105Ap     1.174369    44App    1.182197  
     106Ap     1.188748   107Ap     1.223952   108Ap     1.231684  
     109Ap     1.235316   110Ap     1.239243    45App    1.241274  
     111Ap     1.245201   112Ap     1.302877   113Ap     1.312202  
      46App    1.321754    47App    1.335217   114Ap     1.349801  
     115Ap     1.363125    48App    1.373899   116Ap     1.380004  
     117Ap     1.395192   118Ap     1.400886    49App    1.400948  
     119Ap     1.428283    50App    1.447854    51App    1.494932  
     120Ap     1.499925    52App    1.500745    53App    1.510050  
      54App    1.516554   121Ap     1.528356    55App    1.540072  
     122Ap     1.541246   123Ap     1.571222    56App    1.571673  
     124Ap     1.591984    57App    1.618502   125Ap     1.622187  
      58App    1.645046   126Ap     1.646354   127Ap     1.671769  
     128Ap     1.683520   129Ap     1.699592   130Ap     1.706314  
     131Ap     1.725852    59App    1.746578    60App    1.805741  
     132Ap     1.809263   133Ap     1.835372    61App    1.839184  
     134Ap     1.870471    62App    1.878757   135Ap     1.894140  
     136Ap     1.904013   137Ap     1.906524   138Ap     1.917515  
      63App    1.927728   139Ap     1.949066   140Ap     1.960730  
     141Ap     1.980992   142Ap     2.026167   143Ap     2.076813  
      64App    2.080583   144Ap     2.086354    65App    2.098666  
      66App    2.117667   145Ap     2.128679    67App    2.158159  
     146Ap     2.171082   147Ap     2.174960    68App    2.199745  
     148Ap     2.207341   149Ap     2.237305   150Ap     2.271216  
     151Ap     2.276225    69App    2.289127   152Ap     2.294578  
     153Ap     2.320893    70App    2.330236   154Ap     2.343706  
     155Ap     2.356705   156Ap     2.392829   157Ap     2.431030  
      71App    2.431397   158Ap     2.449148    72App    2.453962  
     159Ap     2.483194   160Ap     2.539214   161Ap     2.600016  
      73App    2.608012   162Ap     2.631538   163Ap     2.663446  
      74App    2.688253   164Ap     2.706607   165Ap     2.732134  
     166Ap     2.771883    75App    2.803536   167Ap     2.840149  
     168Ap     2.881460   169Ap     2.894525   170Ap     2.906239  
      76App    2.974373   171Ap     2.978918   172Ap     2.999723  
     173Ap     3.056143   174Ap     3.083119    77App    3.143520  
     175Ap     3.178128   176Ap     3.196078    78App    3.277954  
      79App    3.284933    80App    3.305119   177Ap     3.312224  
      81App    3.328193    82App    3.366071    83App    3.409428  
     178Ap     3.437629   179Ap     3.446425   180Ap     3.459648  
      84App    3.492683   181Ap     3.516943   182Ap     3.529744  
      85App    3.623364   183Ap     3.641303    86App    3.646079  
      87App    3.653368   184Ap     3.653548   185Ap     3.680905  
     186Ap     3.683511   187Ap     3.713472   188Ap     3.718353  
      88App    3.720248    89App    3.721298   189Ap     3.753079  
      90App    3.785907    91App    3.795378    92App    3.808501  
     190Ap     3.825276   191Ap     3.849947    93App    3.869911  
     192Ap     3.873514    94App    3.882717   193Ap     3.883848  
      95App    3.893264    96App    3.899795   194Ap     3.906032  
     195Ap     3.918088   196Ap     3.935041    97App    3.942523  
      98App    3.954804   197Ap     3.975892   198Ap     3.987339  
      99App    3.996889   199Ap     4.011075   200Ap     4.017937  
     100App    4.025620   201Ap     4.041118   202Ap     4.063453  
     203Ap     4.083488   101App    4.083682   102App    4.092060  
     204Ap     4.101035   205Ap     4.106429   206Ap     4.183213  
     207Ap     4.213062   208Ap     4.228431   209Ap     4.254668  
     103App    4.262518   210Ap     4.282593   104App    4.305531  
     105App    4.310004   106App    4.314709   211Ap     4.319525  
     212Ap     4.357888   107App    4.397049   213Ap     4.423427  
     214Ap     4.442705   215Ap     4.450670   108App    4.469174  
     216Ap     4.506467   109App    4.518265   217Ap     4.537223  
     218Ap     4.575401   110App    4.603951   219Ap     4.613197  
     111App    4.662664   112App    4.676579   220Ap     4.717890  
     221Ap     4.727214   113App    4.769333   114App    4.779805  
     115App    4.796032   222Ap     4.809953   223Ap     4.819798  
     224Ap     4.844923   116App    4.877261   117App    4.894013  
     225Ap     4.902950   226Ap     4.909793   227Ap     4.933946  
     228Ap     4.969003   229Ap     4.994109   230Ap     5.073608  
     231Ap     5.082785   118App    5.150941   232Ap     5.182891  
     233Ap     5.223688   119App    5.225905   234Ap     5.278132  
     120App    5.281552   235Ap     5.331060   121App    5.347890  
     236Ap     5.392202   237Ap     5.401971   238Ap     5.435006  
     122App    5.438055   239Ap     5.450976   240Ap     5.566265  
     123App    5.587286   241Ap     5.607105   242Ap     5.635393  
     243Ap     5.681273   244Ap     5.819340   245Ap     5.849819  
     124App    5.870137   246Ap     5.934184   247Ap     5.945372  
     248Ap     5.986832   249Ap     6.000349   250Ap     6.015578  
     125App    6.018673   251Ap     6.081907   252Ap     6.224168  
     253Ap     6.305181   254Ap     6.339118   126App    6.339939  
     255Ap     6.360787   256Ap     6.470695   257Ap     6.552493  
     258Ap     6.603665   259Ap     6.817492   127App    6.877282  
     260Ap     7.043144   261Ap     7.294374   128App    7.420660  
     262Ap     7.600561   263Ap     7.637587   129App    7.739733  
     264Ap     8.080700   265Ap     8.120427   266Ap    24.415912  
     267Ap    24.501015   268Ap    24.544199   269Ap    24.588255  
     270Ap    24.664352   271Ap    25.319529   130App   35.622259  
     272Ap    35.682520   273Ap    35.796383   274Ap    43.988436  
     275Ap    46.323572   276Ap   119.102442  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.70392976146752

   => Energetics <=

    Nuclear Repulsion Energy =            399.2319949356430016
    One-Electron Energy =               -1749.9342206219996569
    Two-Electron Energy =                 748.9982959248890211
    Total Energy =                       -601.7039297614675206



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   185.3314      Y:   126.8327      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -194.5719      Y:  -132.2944      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.2406      Y:    -5.4617      Z:     0.0000     Total:    10.7340

  Dipole Moment: [D]
     X:   -23.4872      Y:   -13.8823      Z:     0.0000     Total:    27.2831


*** tstop() called on g5 at Tue Nov 13 11:21:58 2018
Module time:
	user time   =     222.02 seconds =       3.70 minutes
	system time =       2.64 seconds =       0.04 minutes
	total time  =         59 seconds =       0.98 minutes
Total time:
	user time   =    8130.62 seconds =     135.51 minutes
	system time =      93.82 seconds =       1.56 minutes
	total time  =       2192 seconds =      36.53 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:21:58 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.7039297614675206 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5441590839023760 [Eh]
	 Opposite-Spin Energy      =      -1.4004448064926700 [Eh]
	 Correlation Energy        =      -1.9446038903950460 [Eh]
	 Total Energy              =    -603.6485336518625218 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1813863613007920 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6805337677912040 [Eh]
	 SCS Correlation Energy    =      -1.8619201290919960 [Eh]
	 SCS Total Energy          =    -603.5658498905595479 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:22:04 2018
Module time:
	user time   =      21.28 seconds =       0.35 minutes
	system time =       0.70 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    8151.90 seconds =     135.86 minutes
	system time =      94.52 seconds =       1.58 minutes
	total time  =       2198 seconds =      36.63 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.64853365186252)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.769324929279        0.000000000000        0.000000000000
        2     -603.648533651863       75.797674096213       75.797674096213

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    75.797674
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 Nov 13 11:22:04 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.972926000000     2.771281292110     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13766  B =      0.00537  C =      0.00517 [cm^-1]
  Rotational constants: A =   4127.02086  B =    161.08805  C =    155.03658 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9116132033E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.79119804219050    3.52791e+02   1.75871e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -30.00326049134603   -3.82794e+02   4.61705e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.71530042569498   -2.22712e+02   5.75544e-02 DIIS
   @DF-RHF iter   3:  -267.10239903266552   -1.43871e+01   5.14190e-02 DIIS
   @DF-RHF iter   4:  -269.73317002851866   -2.63077e+00   5.02232e-02 DIIS
   @DF-RHF iter   5:  -272.70241616275348   -2.96925e+00   5.04131e-02 DIIS
   @DF-RHF iter   6:  -274.02310350307658   -1.32069e+00   4.99515e-02 DIIS
   @DF-RHF iter   7:  -289.52751402281103   -1.55044e+01   3.10583e-02 DIIS
   @DF-RHF iter   8:  -292.64383710235285   -3.11632e+00   2.22104e-02 DIIS
   @DF-RHF iter   9:  -295.84930582207772   -3.20547e+00   9.78515e-03 DIIS
   @DF-RHF iter  10:  -296.71492562646495   -8.65620e-01   1.78409e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74284204691554   -2.79164e-02   1.15073e-04 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74357975534610   -7.37708e-04   3.96966e-06 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358084028023   -1.08493e-06   6.90014e-09 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358084028324   -3.01270e-12   1.09353e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464622     2Ap    -5.312808     3Ap    -5.312805  
       1App   -5.312804     4Ap    -2.006707     5Ap    -2.006707  
       2App   -2.006703     6Ap    -2.006697     3App   -2.006697  
       7Ap    -0.607683     4App   -0.126084     8Ap    -0.126062  
       9Ap    -0.126035  

    Virtual:                                                              

      10Ap     0.115576    11Ap     0.142959    12Ap     0.158651  
      13Ap     0.170083    14Ap     0.176020     5App    0.183770  
      15Ap     0.196236    16Ap     0.205685    17Ap     0.220310  
       6App    0.221416    18Ap     0.250607    19Ap     0.252515  
       7App    0.256736    20Ap     0.271586     8App    0.282113  
      21Ap     0.288079    22Ap     0.292031    23Ap     0.298331  
      24Ap     0.313082    25Ap     0.327714     9App    0.328648  
      26Ap     0.341879    10App    0.349704    27Ap     0.352293  
      28Ap     0.361280    11App    0.363201    29Ap     0.368224  
      30Ap     0.369535    12App    0.378438    31Ap     0.382196  
      32Ap     0.390864    33Ap     0.403470    13App    0.404956  
      34Ap     0.408705    35Ap     0.412251    36Ap     0.431587  
      14App    0.435533    37Ap     0.448808    15App    0.454898  
      38Ap     0.472244    16App    0.475168    39Ap     0.483961  
      17App    0.487643    40Ap     0.505835    41Ap     0.513712  
      18App    0.522859    42Ap     0.524984    43Ap     0.532230  
      44Ap     0.542436    19App    0.542693    20App    0.547900  
      45Ap     0.559555    46Ap     0.563989    47Ap     0.579431  
      21App    0.585718    48Ap     0.588240    49Ap     0.608379  
      50Ap     0.611445    51Ap     0.619147    52Ap     0.622333  
      22App    0.623604    23App    0.627129    53Ap     0.632294  
      54Ap     0.643248    24App    0.645493    55Ap     0.649415  
      56Ap     0.654541    25App    0.657185    57Ap     0.663330  
      58Ap     0.682952    59Ap     0.687285    26App    0.691427  
      27App    0.697312    60Ap     0.699295    61Ap     0.706371  
      28App    0.716129    62Ap     0.716290    63Ap     0.737499  
      64Ap     0.742979    29App    0.743823    30App    0.751011  
      65Ap     0.758950    66Ap     0.764442    31App    0.789598  
      67Ap     0.790074    32App    0.807942    68Ap     0.809821  
      33App    0.837169    69Ap     0.842441    70Ap     0.849306  
      71Ap     0.857195    34App    0.857869    72Ap     0.869485  
      35App    0.877567    73Ap     0.893353    74Ap     0.896493  
      75Ap     0.905535    36App    0.920099    76Ap     0.928526  
      77Ap     0.939454    78Ap     0.949414    37App    0.970036  
      79Ap     0.992228    80Ap     1.021824    38App    1.029712  
      81Ap     1.030733    82Ap     1.037137    83Ap     1.048528  
      84Ap     1.058057    85Ap     1.096862    86Ap     1.110797  
      87Ap     1.118333    88Ap     1.135377    89Ap     1.182069  
      90Ap     1.184583    39App    1.189455    40App    1.197770  
      91Ap     1.205635    92Ap     1.220727    93Ap     1.250619  
      41App    1.265607    94Ap     1.280344    95Ap     1.289122  
      96Ap     1.308696    42App    1.319306    43App    1.348462  
      97Ap     1.361964    44App    1.389581    98Ap     1.396162  
      45App    1.398846    99Ap     1.402104    46App    1.413916  
     100Ap     1.425675    47App    1.433475    48App    1.448370  
     101Ap     1.448398    49App    1.455224   102Ap     1.455521  
      50App    1.469655   103Ap     1.476109   104Ap     1.490339  
      51App    1.493427   105Ap     1.519421   106Ap     1.529292  
      52App    1.531502   107Ap     1.554248   108Ap     1.576380  
     109Ap     1.597606    53App    1.626179   110Ap     1.628136  
      54App    1.646603   111Ap     1.651332   112Ap     1.670377  
      55App    1.675019   113Ap     1.686151   114Ap     1.703745  
      56App    1.707408    57App    1.714692   115Ap     1.720879  
      58App    1.722752   116Ap     1.726520   117Ap     1.746203  
     118Ap     1.778908   119Ap     1.821235   120Ap     1.841293  
     121Ap     1.859143   122Ap     1.874564   123Ap     1.928189  
      59App    1.932438    60App    1.960010   124Ap     1.977227  
      61App    1.980693   125Ap     2.003768    62App    2.007989  
     126Ap     2.023885    63App    2.038869   127Ap     2.052548  
     128Ap     2.057580    64App    2.079859   129Ap     2.100048  
     130Ap     2.123137   131Ap     2.149736    65App    2.164014  
     132Ap     2.165211   133Ap     2.176195   134Ap     2.193953  
     135Ap     2.220173    66App    2.272517   136Ap     2.292178  
     137Ap     2.298829   138Ap     2.325899   139Ap     2.370182  
     140Ap     2.403552   141Ap     2.425475    67App    2.426959  
     142Ap     2.436843   143Ap     2.444841   144Ap     2.479766  
     145Ap     2.540506   146Ap     2.608903   147Ap     2.683851  
     148Ap     2.704407   149Ap     2.727266    68App    2.821593  
     150Ap     2.839949   151Ap     2.866464   152Ap     2.889525  
     153Ap     2.939568   154Ap     3.020900    69App    3.077448  
     155Ap     3.235547   156Ap     3.309188    70App    3.441069  
     157Ap     3.552008    71App    3.564794   158Ap     3.573416  
      72App    3.584682   159Ap     3.592571   160Ap     3.636311  
      73App    3.676442    74App    3.687309    75App    3.709788  
      76App    3.722067    77App    3.750440   161Ap     3.754911  
     162Ap     3.762505    78App    3.763023    79App    3.767000  
     163Ap     3.782474    80App    3.803050   164Ap     3.807358  
     165Ap     3.830729   166Ap     3.835025   167Ap     3.848636  
      81App    3.857808   168Ap     3.897200   169Ap     3.992194  
     170Ap     4.022101    82App    4.057778    83App    4.142457  
     171Ap     4.144898   172Ap     4.165830    84App    4.186322  
      85App    4.202664   173Ap     4.204129   174Ap     4.223485  
     175Ap     4.226276   176Ap     4.233026    86App    4.248741  
     177Ap     4.251819   178Ap     4.261491    87App    4.297391  
      88App    4.334482   179Ap     4.341671    89App    4.362689  
     180Ap     4.366441    90App    4.373235    91App    4.378806  
      92App    4.385038   181Ap     4.389042   182Ap     4.397541  
      93App    4.429275   183Ap     4.434973   184Ap     4.485316  
     185Ap     4.521932   186Ap     4.573203   187Ap     4.630486  
     188Ap     4.656575   189Ap     4.677998   190Ap     4.693948  
     191Ap     4.716242    94App    4.720124   192Ap     4.721628  
      95App    4.753063   193Ap     4.755424   194Ap     4.779947  
      96App    4.792364   195Ap     4.804667    97App    4.804691  
      98App    4.810868   196Ap     4.819422    99App    4.829211  
     100App    4.841136   197Ap     4.847008   101App    4.847427  
     198Ap     4.851109   102App    4.869824   199Ap     4.907982  
     200Ap     4.924002   201Ap     4.954344   103App    4.957195  
     104App    4.970308   202Ap     5.009825   203Ap     5.027136  
     204Ap     5.035377   105App    5.039036   205Ap     5.070997  
     106App    5.073555   206Ap     5.083046   207Ap     5.101714  
     107App    5.112595   208Ap     5.139825   108App    5.152767  
     209Ap     5.160271   109App    5.165518   210Ap     5.179663  
     211Ap     5.210187   110App    5.211368   111App    5.224480  
     212Ap     5.284540   213Ap     5.321422   214Ap     5.366484  
     112App    5.374742   113App    5.404559   114App    5.494887  
     115App    5.512247   215Ap     5.534872   116App    5.539423  
     216Ap     5.610924   217Ap     5.614961   218Ap     5.648048  
     117App    5.788592   219Ap     5.806074   118App    5.806846  
     220Ap     5.867535   221Ap     5.901710   119App    5.918638  
     222Ap     5.987337   120App    6.007517   121App    6.036597  
     122App    6.122390   223Ap     6.142632   224Ap     6.158688  
     225Ap     6.229934   226Ap     6.334196   227Ap     6.341951  
     123App    6.376293   228Ap     6.457229   229Ap     6.479611  
     230Ap     6.539675   231Ap     6.576863   232Ap     6.640266  
     124App    6.641735   233Ap     6.800463   234Ap     6.857031  
     235Ap     6.997347   125App    7.035795   236Ap     7.122267  
     237Ap     7.189470   238Ap     7.204373   239Ap     7.251122  
     240Ap     7.318868   241Ap     7.393253   242Ap     7.586243  
     243Ap     7.657808   126App    7.775766   244Ap     7.790503  
     245Ap     7.819586   246Ap     7.869695   247Ap     7.872090  
     248Ap     8.003604   249Ap     8.079717   250Ap     8.228536  
     251Ap     8.289638   252Ap     8.336742   253Ap     8.525308  
     127App    9.385967   254Ap     9.745789   128App    9.797719  
     255Ap     9.938416   256Ap     9.997740   129App   10.081082  
     257Ap    10.506962   258Ap    10.733067   259Ap    10.934315  
     260Ap    11.038587   261Ap    11.056445   262Ap    11.109901  
     263Ap    11.537874   264Ap    12.057323   265Ap    19.784651  
     130App   35.502400   266Ap    35.556081   267Ap    35.661509  
     268Ap    43.856950   269Ap    66.781759   270Ap    66.872744  
     271Ap    66.906989   272Ap    67.003981   273Ap    67.050826  
     274Ap    67.747655   275Ap   118.980095   276Ap   127.400785  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358084028324

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423340073116606
    Two-Electron Energy =                 227.8987531670284170
    Total Energy =                       -296.7435808402832436



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   187.6936      Y:   130.9241      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -195.2015      Y:  -136.1604      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.5080      Y:    -5.2364      Z:     0.0000     Total:     9.1536

  Dipole Moment: [D]
     X:   -19.0833      Y:   -13.3095      Z:     0.0000     Total:    23.2662


*** tstop() called on g5 at Tue Nov 13 11:22:52 2018
Module time:
	user time   =     179.63 seconds =       2.99 minutes
	system time =       1.26 seconds =       0.02 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =    8332.27 seconds =     138.87 minutes
	system time =      95.80 seconds =       1.60 minutes
	total time  =       2246 seconds =      37.43 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:22:52 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435808402832436 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2123743501778954 [Eh]
	 Opposite-Spin Energy      =      -0.3823120744703641 [Eh]
	 Correlation Energy        =      -0.5946864246482595 [Eh]
	 Total Energy              =    -297.3382672649315168 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707914500592984 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4587744893644369 [Eh]
	 SCS Correlation Energy    =      -0.5295659394237354 [Eh]
	 SCS Total Energy          =    -297.2731467797069627 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:22:57 2018
Module time:
	user time   =      14.51 seconds =       0.24 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8346.78 seconds =     139.11 minutes
	system time =      96.22 seconds =       1.60 minutes
	total time  =       2251 seconds =      37.52 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33826726493152)

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


*** tstart() called on g5
*** at Tue Nov 13 11:22:57 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           3.972926000000     2.771281292110     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13766  B =      0.00537  C =      0.00517 [cm^-1]
  Rotational constants: A =   4127.02086  B =    161.08805  C =    155.03658 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9116132033E-07.
  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:  -311.02800948813405   -3.11028e+02   3.01908e-02 
   @DF-RHF iter   1:  -304.81948547216319    6.20852e+00   4.28901e-03 
   @DF-RHF iter   2:  -305.00197198548273   -1.82487e-01   2.93575e-03 DIIS
   @DF-RHF iter   3:  -305.08293551820014   -8.09635e-02   8.17359e-04 DIIS
   @DF-RHF iter   4:  -305.09188280336019   -8.94729e-03   2.04014e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09274003351510   -8.57230e-04   1.05267e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09274005465153   -2.11364e-08   1.05068e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09274005465102    5.11591e-13   4.76517e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287396     2Ap   -11.110291     3Ap   -11.081254  
       4Ap   -11.081243     5Ap   -11.054633     6Ap   -11.044650  
       7Ap   -11.044603     8Ap    -1.106074     9Ap    -0.946685  
      10Ap    -0.830860    11Ap    -0.792799    12Ap    -0.642704  
      13Ap    -0.617750    14Ap    -0.509103    15Ap    -0.456934  
      16Ap    -0.448980    17Ap    -0.405659    18Ap    -0.387069  
       1App   -0.344170    19Ap    -0.333955    20Ap    -0.323029  
       2App   -0.265596    21Ap    -0.196977     3App   -0.170978  
       4App   -0.089515  

    Virtual:                                                              

      22Ap     0.116161    23Ap     0.137973     5App    0.142559  
      24Ap     0.185034    25Ap     0.193551    26Ap     0.200238  
      27Ap     0.217239    28Ap     0.230732    29Ap     0.256110  
      30Ap     0.265040    31Ap     0.272039     6App    0.274843  
       7App    0.279160    32Ap     0.289049    33Ap     0.302696  
       8App    0.305925    34Ap     0.308995     9App    0.312087  
      10App    0.316892    35Ap     0.323302    36Ap     0.330683  
      11App    0.333444    12App    0.347016    37Ap     0.352166  
      38Ap     0.369677    39Ap     0.376752    13App    0.382884  
      40Ap     0.395896    41Ap     0.401088    42Ap     0.417946  
      43Ap     0.421728    14App    0.427488    44Ap     0.436113  
      15App    0.436591    45Ap     0.441786    46Ap     0.452404  
      47Ap     0.462887    16App    0.471821    48Ap     0.477717  
      49Ap     0.492682    50Ap     0.498349    51Ap     0.503044  
      52Ap     0.510321    53Ap     0.528979    17App    0.542527  
      54Ap     0.543227    55Ap     0.545195    18App    0.546746  
      19App    0.559145    20App    0.566605    56Ap     0.569372  
      21App    0.579097    57Ap     0.585637    58Ap     0.588758  
      22App    0.591070    59Ap     0.600575    23App    0.602874  
      60Ap     0.612461    24App    0.624118    61Ap     0.632242  
      62Ap     0.640979    63Ap     0.647557    25App    0.650025  
      64Ap     0.661395    65Ap     0.673198    66Ap     0.681652  
      67Ap     0.695541    68Ap     0.699339    26App    0.701300  
      69Ap     0.705146    27App    0.716522    70Ap     0.719168  
      71Ap     0.729096    72Ap     0.736529    73Ap     0.742829  
      28App    0.751078    74Ap     0.753077    29App    0.768710  
      75Ap     0.770798    30App    0.800202    76Ap     0.801577  
      31App    0.814561    32App    0.817325    77Ap     0.825544  
      33App    0.831582    78Ap     0.843751    34App    0.850105  
      79Ap     0.852267    80Ap     0.855466    81Ap     0.878915  
      35App    0.883174    36App    0.909517    82Ap     0.911017  
      83Ap     0.912312    84Ap     0.920131    85Ap     0.932968  
      86Ap     0.933069    87Ap     0.956164    88Ap     0.971612  
      37App    0.976412    89Ap     0.978019    38App    0.981697  
      90Ap     0.989929    91Ap     0.997208    39App    0.999894  
      92Ap     1.012479    93Ap     1.021273    94Ap     1.036644  
      40App    1.043765    95Ap     1.045412    96Ap     1.053209  
      97Ap     1.058514    98Ap     1.068554    99Ap     1.087591  
      41App    1.089450   100Ap     1.103363   101Ap     1.131330  
     102Ap     1.137301   103Ap     1.139913    42App    1.145420  
     104Ap     1.147452   105Ap     1.185935   106Ap     1.205895  
     107Ap     1.223708    43App    1.232738    44App    1.244120  
      45App    1.272916   108Ap     1.274679   109Ap     1.289368  
     110Ap     1.300623    46App    1.306678   111Ap     1.308852  
     112Ap     1.335219    47App    1.341102    48App    1.404865  
     113Ap     1.416540    49App    1.421906    50App    1.433131  
     114Ap     1.449656   115Ap     1.487451   116Ap     1.511353  
      51App    1.518689    52App    1.543879   117Ap     1.563413  
     118Ap     1.583774   119Ap     1.595286   120Ap     1.598352  
     121Ap     1.614144    53App    1.650494    54App    1.716630  
     122Ap     1.719066   123Ap     1.731961   124Ap     1.778728  
      55App    1.779822   125Ap     1.795233   126Ap     1.814075  
     127Ap     1.821420    56App    1.829550   128Ap     1.842714  
     129Ap     1.866196   130Ap     1.870753   131Ap     1.910615  
      57App    1.984123   132Ap     1.984150    58App    1.990901  
     133Ap     1.994176    59App    2.021398   134Ap     2.070203  
      60App    2.097062   135Ap     2.098940    61App    2.107669  
     136Ap     2.117423    62App    2.135433   137Ap     2.136246  
      63App    2.151368   138Ap     2.153118   139Ap     2.169032  
     140Ap     2.190654    64App    2.194035   141Ap     2.214953  
     142Ap     2.226662    65App    2.238760   143Ap     2.240717  
     144Ap     2.248622   145Ap     2.252370   146Ap     2.285871  
     147Ap     2.304467    66App    2.334508   148Ap     2.340602  
     149Ap     2.352579    67App    2.356828   150Ap     2.388558  
      68App    2.443679   151Ap     2.449783   152Ap     2.461446  
      69App    2.463250   153Ap     2.504103    70App    2.524232  
     154Ap     2.533908   155Ap     2.552950   156Ap     2.565461  
     157Ap     2.579959    71App    2.585476   158Ap     2.612693  
     159Ap     2.640942   160Ap     2.679758    72App    2.703630  
     161Ap     2.742453   162Ap     2.784370   163Ap     2.793048  
     164Ap     2.808333    73App    2.878054   165Ap     2.883931  
     166Ap     2.903611   167Ap     2.961152   168Ap     2.976601  
      74App    3.047514   169Ap     3.083956   170Ap     3.099556  
      75App    3.181735    76App    3.190004    77App    3.209179  
     171Ap     3.216762    78App    3.234154    79App    3.270180  
      80App    3.311694   172Ap     3.340915   173Ap     3.354135  
     174Ap     3.367080    81App    3.391734   175Ap     3.422144  
     176Ap     3.431508    82App    3.529751   177Ap     3.547306  
      83App    3.552402    84App    3.555317   178Ap     3.560162  
     179Ap     3.584211   180Ap     3.589868    85App    3.620150  
     181Ap     3.620312   182Ap     3.623111    86App    3.624313  
     183Ap     3.658073    87App    3.693920    88App    3.699933  
      89App    3.712926   184Ap     3.729297   185Ap     3.757991  
      90App    3.801726   186Ap     3.803280   187Ap     3.830990  
      91App    3.846302    92App    3.856801   188Ap     3.878745  
      93App    3.898428   189Ap     3.906843   190Ap     3.917710  
      94App    3.927595   191Ap     3.944500   192Ap     3.960683  
      95App    3.983888   193Ap     3.988944    96App    3.993264  
     194Ap     3.998992   195Ap     4.007095   196Ap     4.078802  
     197Ap     4.114595   198Ap     4.128627   199Ap     4.141700  
      97App    4.165794   200Ap     4.186073    98App    4.210259  
      99App    4.214615   100App    4.217310   201Ap     4.223651  
     202Ap     4.266558   101App    4.300009   203Ap     4.324036  
     204Ap     4.343709   205Ap     4.345936   102App    4.371267  
     206Ap     4.398204   103App    4.427208   207Ap     4.439278  
     208Ap     4.457328   209Ap     4.488933   104App    4.508499  
     210Ap     4.519176   105App    4.569936   106App    4.573056  
     211Ap     4.620814   212Ap     4.626731   107App    4.674113  
     108App    4.684654   109App    4.698203   213Ap     4.713686  
     214Ap     4.722725   215Ap     4.748124   110App    4.779765  
     111App    4.798249   216Ap     4.810790   217Ap     4.815204  
     218Ap     4.840299   219Ap     4.871990   220Ap     4.891304  
     221Ap     4.977933   222Ap     4.980593   112App    5.054746  
     223Ap     5.089881   113App    5.133852   224Ap     5.181046  
     114App    5.185212   225Ap     5.231466   115App    5.252685  
     226Ap     5.298999   227Ap     5.304739   228Ap     5.331471  
     116App    5.340968   229Ap     5.352808   230Ap     5.467325  
     117App    5.489600   231Ap     5.501378   232Ap     5.535482  
     233Ap     5.586067   234Ap     5.723347   235Ap     5.751246  
     118App    5.775459   236Ap     5.842877   237Ap     5.847374  
     238Ap     5.891642   239Ap     5.897496   119App    5.908233  
     240Ap     5.913114   241Ap     5.983496   242Ap     6.121025  
     243Ap     6.207489   120App    6.229520   244Ap     6.238684  
     245Ap     6.264887   246Ap     6.374065   247Ap     6.454548  
     248Ap     6.504238   249Ap     6.718101   121App    6.768003  
     250Ap     6.944357   251Ap     7.186704   122App    7.306777  
     252Ap     7.489011   253Ap     7.530247   123App    7.627964  
     254Ap     7.966319   255Ap     8.003729   124App   10.277163  
     125App   10.330970   256Ap    10.333690   126App   10.339146  
     257Ap    10.340128   127App   10.342569   258Ap    10.352167  
     259Ap    10.368911   260Ap    10.390590   261Ap    10.495324  
     128App   12.814153   262Ap    12.827896   129App   12.845671  
     263Ap    12.908712   264Ap    12.913415   265Ap    17.270379  
     266Ap    24.319480   267Ap    24.404978   268Ap    24.447066  
     269Ap    24.488787   270Ap    24.566968   271Ap    25.222719  
     272Ap    46.210206   130App   84.269216   273Ap    84.332390  
     274Ap    84.455896   275Ap    88.474147   276Ap   289.241001  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09274005465102

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1622281025472603
    Two-Electron Energy =                 371.0082072991593805
    Total Energy =                       -305.0927400546510171



Properties 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:    -2.0470      Y:    -0.0003      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0471      Y:    -0.0003      Z:     0.0000     Total:     2.0471

  Dipole Moment: [D]
     X:    -5.2031      Y:    -0.0008      Z:     0.0000     Total:     5.2031


*** tstop() called on g5 at Tue Nov 13 11:23:43 2018
Module time:
	user time   =     174.64 seconds =       2.91 minutes
	system time =       1.65 seconds =       0.03 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =    8521.45 seconds =     142.02 minutes
	system time =      97.87 seconds =       1.63 minutes
	total time  =       2297 seconds =      38.28 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:23:43 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927400546510171 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264908758361932 [Eh]
	 Opposite-Spin Energy      =      -1.0114876290879509 [Eh]
	 Correlation Energy        =      -1.3379785049241439 [Eh]
	 Total Energy              =    -306.4307185595751548 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088302919453977 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2137851549055410 [Eh]
	 SCS Correlation Energy    =      -1.3226154468509388 [Eh]
	 SCS Total Energy          =    -306.4153555015019492 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:23:48 2018
Module time:
	user time   =      17.33 seconds =       0.29 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8538.79 seconds =     142.31 minutes
	system time =      98.45 seconds =       1.64 minutes
	total time  =       2302 seconds =      38.37 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43071855957515)

   ==> 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 Nov 13 11:23:48 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            3.972926000000     2.771281292110     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13766  B =      0.00537  C =      0.00517 [cm^-1]
  Rotational constants: A =   4127.02086  B =    161.08805  C =    155.03658 [MHz]
  Nuclear repulsion =  396.272606431401528

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9116132033E-07.
  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:    30.39999185146949    3.04000e+01   1.76083e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    27,   11 ]

   @DF-RHF iter   1:  -374.22259207704025   -4.04623e+02   7.54243e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -66.18041222165246    3.08042e+02   1.00496e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -581.92380915643969   -5.15743e+02   3.67855e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -466.31981297026732    1.15604e+02   6.81415e-02 DIIS
   @DF-RHF iter   5:  -600.03748602998212   -1.33718e+02   1.22486e-02 DIIS
   @DF-RHF iter   6:  -601.23632125742881   -1.19884e+00   5.85234e-03 DIIS
   @DF-RHF iter   7:  -601.65397814191306   -4.17657e-01   1.92472e-03 SOSCF, nmicro = 12
   @DF-RHF iter   8:  -601.70833271637207   -5.43546e-02   8.02758e-05 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.70855855676939   -2.25840e-04   5.11278e-07 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.70855856606363   -9.29424e-09   6.68925e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.177594     2Ap   -11.008197     3Ap   -10.991474  
       4Ap   -10.985124     5Ap   -10.963016     6Ap   -10.950579  
       7Ap   -10.941992     8Ap    -7.348271     1App   -5.196586  
       9Ap    -5.196552    10Ap    -5.196080    11Ap    -1.890734  
       2App   -1.890729     3App   -1.890149    12Ap    -1.890127  
      13Ap    -1.889944    14Ap    -0.998019    15Ap    -0.852490  
      16Ap    -0.735984    17Ap    -0.696674    18Ap    -0.546810  
      19Ap    -0.522854    20Ap    -0.490873    21Ap    -0.415462  
      22Ap    -0.360392    23Ap    -0.351907    24Ap    -0.311676  
      25Ap    -0.286430     4App   -0.244689    26Ap    -0.234791  
      27Ap    -0.224479     5App   -0.164238    28Ap    -0.094840  
       6App   -0.077256    29Ap    -0.010924     7App   -0.010654  
      30Ap     0.005827     8App    0.012121  

    Virtual:                                                              

      31Ap     0.243799    32Ap     0.255329    33Ap     0.259356  
       9App    0.270681    34Ap     0.271257    35Ap     0.288801  
      36Ap     0.306048    37Ap     0.333346    38Ap     0.354924  
      39Ap     0.367677    10App    0.369350    11App    0.378480  
      40Ap     0.396638    12App    0.401099    41Ap     0.403968  
      13App    0.409210    42Ap     0.416631    14App    0.432017  
      43Ap     0.434443    15App    0.454191    44Ap     0.457904  
      45Ap     0.469157    46Ap     0.477054    47Ap     0.483034  
      48Ap     0.488824    16App    0.492183    49Ap     0.501950  
      50Ap     0.504296    51Ap     0.508890    17App    0.517202  
      18App    0.521203    52Ap     0.530463    53Ap     0.537501  
      54Ap     0.543698    55Ap     0.557307    56Ap     0.566948  
      19App    0.569698    57Ap     0.581792    58Ap     0.588763  
      59Ap     0.612663    60Ap     0.621766    20App    0.622670  
      21App    0.630393    61Ap     0.633271    22App    0.638757  
      23App    0.645658    62Ap     0.651926    24App    0.656913  
      63Ap     0.660303    64Ap     0.667989    65Ap     0.682235  
      25App    0.682991    26App    0.695479    66Ap     0.700606  
      27App    0.710875    67Ap     0.715680    28App    0.718966  
      68Ap     0.721984    69Ap     0.732760    70Ap     0.745769  
      71Ap     0.751335    29App    0.751729    72Ap     0.764380  
      73Ap     0.772846    74Ap     0.784659    75Ap     0.789843  
      30App    0.793546    76Ap     0.793947    31App    0.796742  
      77Ap     0.799127    78Ap     0.813937    79Ap     0.823510  
      80Ap     0.824732    32App    0.827822    81Ap     0.832065  
      82Ap     0.840248    33App    0.840749    34App    0.844773  
      83Ap     0.860755    84Ap     0.877315    35App    0.884463  
      85Ap     0.894297    36App    0.908074    86Ap     0.920236  
      37App    0.938691    87Ap     0.946518    38App    0.958586  
      88Ap     0.966522    89Ap     0.985192    90Ap     0.996280  
      39App    1.008977    91Ap     1.012123    92Ap     1.021033  
      93Ap     1.022765    94Ap     1.040833    95Ap     1.046546  
      96Ap     1.068179    40App    1.068397    41App    1.074211  
      42App    1.077452    97Ap     1.085578    98Ap     1.091466  
      99Ap     1.103293   100Ap     1.109069   101Ap     1.125355  
     102Ap     1.129489    43App    1.134527   103Ap     1.144318  
     104Ap     1.154763   105Ap     1.171317    44App    1.181388  
     106Ap     1.187361   107Ap     1.221090   108Ap     1.228733  
     109Ap     1.235555   110Ap     1.236403    45App    1.239028  
     111Ap     1.243838   112Ap     1.301716   113Ap     1.313024  
      46App    1.321095    47App    1.334432   114Ap     1.342133  
     115Ap     1.360467    48App    1.373101   116Ap     1.379888  
     117Ap     1.393631   118Ap     1.399437    49App    1.400294  
     119Ap     1.426967    50App    1.446958    51App    1.493388  
     120Ap     1.498966    52App    1.499249    53App    1.506960  
      54App    1.515352   121Ap     1.523720    55App    1.533986  
     122Ap     1.544898    56App    1.564220   123Ap     1.566904  
     124Ap     1.589724   125Ap     1.611645    57App    1.617133  
     126Ap     1.634334    58App    1.643492   127Ap     1.668198  
     128Ap     1.682245   129Ap     1.690712   130Ap     1.706512  
     131Ap     1.718328    59App    1.745697    60App    1.804571  
     132Ap     1.809006    61App    1.833650   133Ap     1.835549  
     134Ap     1.869261    62App    1.877479   135Ap     1.891374  
     136Ap     1.898574   137Ap     1.901445   138Ap     1.913516  
      63App    1.926646   139Ap     1.944337   140Ap     1.960642  
     141Ap     1.979184   142Ap     2.018529   143Ap     2.072455  
      64App    2.079393   144Ap     2.084973    65App    2.096427  
     145Ap     2.110561    66App    2.116689    67App    2.154316  
     146Ap     2.165936   147Ap     2.173929    68App    2.192566  
     148Ap     2.205970   149Ap     2.235854   150Ap     2.270675  
     151Ap     2.275678   152Ap     2.284669    69App    2.287746  
     153Ap     2.319260    70App    2.328765   154Ap     2.342912  
     155Ap     2.352138   156Ap     2.389890   157Ap     2.429883  
      71App    2.430383   158Ap     2.445136    72App    2.450820  
     159Ap     2.481685   160Ap     2.537646   161Ap     2.598788  
      73App    2.605769   162Ap     2.630327   163Ap     2.662733  
      74App    2.687200   164Ap     2.705662   165Ap     2.730949  
     166Ap     2.769078    75App    2.802490   167Ap     2.838549  
     168Ap     2.879927   169Ap     2.892721   170Ap     2.905197  
      76App    2.973095   171Ap     2.977578   172Ap     2.998556  
     173Ap     3.055020   174Ap     3.081481    77App    3.142559  
     175Ap     3.174895   176Ap     3.195274    78App    3.277126  
      79App    3.284072    80App    3.304169   177Ap     3.308007  
      81App    3.327364    82App    3.365200    83App    3.408455  
     178Ap     3.435294   179Ap     3.445475   180Ap     3.458085  
      84App    3.491706   181Ap     3.516476   182Ap     3.528744  
      85App    3.622535   183Ap     3.639006    86App    3.645127  
     184Ap     3.651935    87App    3.652729   185Ap     3.679094  
     186Ap     3.682639   187Ap     3.712660   188Ap     3.717582  
      88App    3.719484    89App    3.720378   189Ap     3.751904  
      90App    3.785037    91App    3.794133    92App    3.807980  
     190Ap     3.824462   191Ap     3.849778    93App    3.867010  
     192Ap     3.870142    94App    3.878384   193Ap     3.883514  
      95App    3.886513    96App    3.897861   194Ap     3.900076  
     195Ap     3.914470   196Ap     3.932760    97App    3.941602  
      98App    3.953585   197Ap     3.970815   198Ap     3.974566  
      99App    3.995121   199Ap     4.007495   200Ap     4.013313  
     100App    4.024758   201Ap     4.039727   202Ap     4.062467  
     101App    4.082757   203Ap     4.083006   102App    4.090713  
     204Ap     4.098933   205Ap     4.104211   206Ap     4.180035  
     207Ap     4.211326   208Ap     4.226756   209Ap     4.249551  
     103App    4.261637   210Ap     4.281517   104App    4.304662  
     105App    4.309114   106App    4.313785   211Ap     4.318724  
     212Ap     4.357193   107App    4.395876   213Ap     4.420856  
     214Ap     4.441536   215Ap     4.448728   108App    4.468135  
     216Ap     4.502538   109App    4.517233   217Ap     4.536425  
     218Ap     4.574602   110App    4.602987   219Ap     4.612215  
     111App    4.661770   112App    4.675471   220Ap     4.716637  
     221Ap     4.725522   113App    4.768434   114App    4.778924  
     115App    4.795108   222Ap     4.808433   223Ap     4.817883  
     224Ap     4.843947   116App    4.876139   117App    4.893090  
     225Ap     4.901976   226Ap     4.908440   227Ap     4.932677  
     228Ap     4.967318   229Ap     4.993083   230Ap     5.072471  
     231Ap     5.080765   118App    5.150058   232Ap     5.182201  
     233Ap     5.206744   119App    5.225141   234Ap     5.277567  
     120App    5.280641   235Ap     5.328231   121App    5.347038  
     236Ap     5.391311   237Ap     5.400716   238Ap     5.432453  
     122App    5.437200   239Ap     5.449674   240Ap     5.564754  
     123App    5.586370   241Ap     5.606081   242Ap     5.632890  
     243Ap     5.680414   244Ap     5.818542   245Ap     5.848604  
     124App    5.869311   246Ap     5.933190   247Ap     5.944333  
     248Ap     5.986168   249Ap     5.999284   250Ap     6.014588  
     125App    6.017879   251Ap     6.080688   252Ap     6.223099  
     253Ap     6.303877   254Ap     6.338357   126App    6.339092  
     255Ap     6.360015   256Ap     6.469669   257Ap     6.551615  
     258Ap     6.602591   259Ap     6.816479   127App    6.876030  
     260Ap     7.041610   261Ap     7.293187   128App    7.417594  
     262Ap     7.599261   263Ap     7.635256   129App    7.738449  
     264Ap     8.077625   265Ap     8.116063   266Ap    24.413456  
     267Ap    24.500135   268Ap    24.543067   269Ap    24.586993  
     270Ap    24.663335   271Ap    25.318440   130App   35.618702  
     272Ap    35.672397   273Ap    35.778038   274Ap    43.972734  
     275Ap    46.320589   276Ap   119.096597  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.70855856606363

   => Energetics <=

    Nuclear Repulsion Energy =            396.2726064314015275
    One-Electron Energy =               -1743.9210451177486902
    Two-Electron Energy =                 745.9398801202835330
    Total Energy =                       -601.7085585660636298



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   187.6935      Y:   130.9241      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -197.0036      Y:  -136.5011      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.3100      Y:    -5.5770      Z:     0.0000     Total:    10.8527

  Dipole Moment: [D]
     X:   -23.6638      Y:   -14.1754      Z:     0.0000     Total:    27.5847


*** tstop() called on g5 at Tue Nov 13 11:24:46 2018
Module time:
	user time   =     216.16 seconds =       3.60 minutes
	system time =       2.55 seconds =       0.04 minutes
	total time  =         58 seconds =       0.97 minutes
Total time:
	user time   =    8754.98 seconds =     145.92 minutes
	system time =     101.00 seconds =       1.68 minutes
	total time  =       2360 seconds =      39.33 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:24:46 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.7085585660636298 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5434919181466917 [Eh]
	 Opposite-Spin Energy      =      -1.3995586828247211 [Eh]
	 Correlation Energy        =      -1.9430506009714128 [Eh]
	 Total Energy              =    -603.6516091670350761 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1811639727155639 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6794704193896652 [Eh]
	 SCS Correlation Energy    =      -1.8606343921052291 [Eh]
	 SCS Total Energy          =    -603.5691929581688555 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:24:52 2018
Module time:
	user time   =      21.77 seconds =       0.36 minutes
	system time =       0.69 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    8776.75 seconds =     146.28 minutes
	system time =     101.69 seconds =       1.69 minutes
	total time  =       2366 seconds =      39.43 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.65160916703508)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.768985824507        0.000000000000        0.000000000000
        2     -603.651609167035       73.654967641672       73.654967641672

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    73.654968
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 Nov 13 11:24:53 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.022926000000     2.857883832489     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13671  B =      0.00519  C =      0.00500 [cm^-1]
  Rotational constants: A =   4098.51102  B =    155.54748  C =    149.85996 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9235660267E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.98599122052934    3.52986e+02   1.75269e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -29.79382481578308   -3.82780e+02   4.68515e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.72122932669865   -2.22927e+02   5.75210e-02 DIIS
   @DF-RHF iter   3:  -267.41731802660740   -1.46961e+01   5.12004e-02 DIIS
   @DF-RHF iter   4:  -270.17500976542772   -2.75769e+00   4.99451e-02 DIIS
   @DF-RHF iter   5:  -274.15954289416788   -3.98453e+00   4.95778e-02 DIIS
   @DF-RHF iter   6:  -278.21879529492639   -4.05925e+00   4.64543e-02 DIIS
   @DF-RHF iter   7:  -289.80201133457206   -1.15832e+01   3.03355e-02 DIIS
   @DF-RHF iter   8:  -292.96531621872509   -3.16330e+00   2.12170e-02 DIIS
   @DF-RHF iter   9:  -296.10768601437661   -3.14237e+00   8.05502e-03 DIIS
   @DF-RHF iter  10:  -296.72937887035908   -6.21693e-01   1.16853e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74338231502031   -1.40034e-02   5.86133e-05 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74358194680491   -1.99632e-04   1.13052e-06 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358203386521   -8.70603e-08   5.52307e-10 SOSCF, nmicro = 8
   @DF-RHF iter  14:  -296.74358203386578   -5.68434e-13   9.55066e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464622     2Ap    -5.312807     3Ap    -5.312805  
       1App   -5.312804     4Ap    -2.006707     5Ap    -2.006707  
       2App   -2.006703     6Ap    -2.006698     3App   -2.006698  
       7Ap    -0.607685     4App   -0.126086     8Ap    -0.126065  
       9Ap    -0.126036  

    Virtual:                                                              

      10Ap     0.114763    11Ap     0.142229    12Ap     0.157739  
      13Ap     0.170726    14Ap     0.176014     5App    0.183911  
      15Ap     0.195816    16Ap     0.204456    17Ap     0.219286  
       6App    0.219926    18Ap     0.249443    19Ap     0.251453  
       7App    0.255736    20Ap     0.270051     8App    0.280972  
      21Ap     0.286992    22Ap     0.290938    23Ap     0.297435  
      24Ap     0.311253    25Ap     0.326580     9App    0.328093  
      26Ap     0.340675    10App    0.348243    27Ap     0.350939  
      28Ap     0.358838    11App    0.361944    29Ap     0.366550  
      30Ap     0.368968    12App    0.376987    31Ap     0.380828  
      32Ap     0.391523    33Ap     0.402787    13App    0.403223  
      34Ap     0.407933    35Ap     0.412163    36Ap     0.429368  
      14App    0.433456    37Ap     0.447159    15App    0.453234  
      38Ap     0.471649    16App    0.474070    39Ap     0.482435  
      17App    0.486573    40Ap     0.503341    41Ap     0.512121  
      18App    0.521826    42Ap     0.523108    43Ap     0.530513  
      44Ap     0.540584    19App    0.541354    20App    0.546390  
      45Ap     0.558477    46Ap     0.562613    47Ap     0.577866  
      21App    0.582581    48Ap     0.586435    49Ap     0.605382  
      50Ap     0.610155    51Ap     0.617572    52Ap     0.620814  
      22App    0.622582    23App    0.625916    53Ap     0.630897  
      54Ap     0.642382    24App    0.645327    55Ap     0.647391  
      56Ap     0.653404    25App    0.654982    57Ap     0.661892  
      58Ap     0.681914    59Ap     0.687186    26App    0.691101  
      60Ap     0.695788    27App    0.696371    61Ap     0.705205  
      62Ap     0.715335    28App    0.715937    63Ap     0.733414  
      29App    0.739153    64Ap     0.740484    30App    0.749048  
      65Ap     0.756179    66Ap     0.764700    31App    0.787439  
      67Ap     0.788915    68Ap     0.804412    32App    0.805817  
      33App    0.835186    69Ap     0.840284    70Ap     0.845396  
      71Ap     0.852601    34App    0.855949    72Ap     0.868496  
      35App    0.874933    73Ap     0.890738    74Ap     0.893905  
      75Ap     0.902922    36App    0.912053    76Ap     0.924499  
      77Ap     0.936388    78Ap     0.946416    37App    0.967465  
      79Ap     0.987128    80Ap     1.020793    38App    1.026883  
      81Ap     1.028216    82Ap     1.032223    83Ap     1.046150  
      84Ap     1.057175    85Ap     1.094312    86Ap     1.106170  
      87Ap     1.117264    88Ap     1.131632    89Ap     1.178645  
      90Ap     1.180299    39App    1.187270    40App    1.195924  
      91Ap     1.200901    92Ap     1.216366    93Ap     1.247984  
      41App    1.264065    94Ap     1.278817    95Ap     1.288185  
      96Ap     1.306472    42App    1.317841    43App    1.346534  
      97Ap     1.360165    44App    1.389062    98Ap     1.395869  
      45App    1.397202    99Ap     1.399112    46App    1.408730  
     100Ap     1.422171    47App    1.430809   101Ap     1.441038  
      48App    1.444075   102Ap     1.452170    49App    1.453858  
      50App    1.467777   103Ap     1.471263   104Ap     1.485566  
      51App    1.491666   105Ap     1.515541   106Ap     1.527836  
      52App    1.529337   107Ap     1.552556   108Ap     1.574963  
     109Ap     1.592483    53App    1.623985   110Ap     1.624157  
      54App    1.645128   111Ap     1.648417   112Ap     1.667534  
      55App    1.673503   113Ap     1.683981   114Ap     1.700907  
      56App    1.705909    57App    1.712531   115Ap     1.717476  
      58App    1.718576   116Ap     1.724421   117Ap     1.744376  
     118Ap     1.773109   119Ap     1.814466   120Ap     1.840997  
     121Ap     1.850876   122Ap     1.868936   123Ap     1.928429  
      59App    1.930160    60App    1.957365   124Ap     1.978230  
      61App    1.978506   125Ap     1.992503    62App    2.006463  
     126Ap     2.021143    63App    2.037102   127Ap     2.044869  
     128Ap     2.053575    64App    2.075330   129Ap     2.098548  
     130Ap     2.121355   131Ap     2.152319    65App    2.160949  
     132Ap     2.161655   133Ap     2.170994   134Ap     2.182181  
     135Ap     2.216042    66App    2.268600   136Ap     2.290675  
     137Ap     2.296190   138Ap     2.323913   139Ap     2.367448  
     140Ap     2.401832   141Ap     2.423432    67App    2.424019  
     142Ap     2.430137   143Ap     2.440631   144Ap     2.476686  
     145Ap     2.534358   146Ap     2.606648   147Ap     2.680442  
     148Ap     2.701537   149Ap     2.722504    68App    2.815420  
     150Ap     2.837399   151Ap     2.863084   152Ap     2.886356  
     153Ap     2.937234   154Ap     3.017846    69App    3.073572  
     155Ap     3.231569   156Ap     3.306130    70App    3.439321  
     157Ap     3.549433    71App    3.563050   158Ap     3.568818  
      72App    3.583245   159Ap     3.590024   160Ap     3.633260  
      73App    3.674520    74App    3.685868    75App    3.708303  
      76App    3.720257    77App    3.750114   161Ap     3.753751  
     162Ap     3.758641    78App    3.760303    79App    3.764275  
     163Ap     3.777543    80App    3.800720   164Ap     3.805957  
     165Ap     3.823976   166Ap     3.833167   167Ap     3.845198  
      81App    3.855805   168Ap     3.891081   169Ap     3.989778  
     170Ap     4.018910    82App    4.056311    83App    4.140737  
     171Ap     4.143216   172Ap     4.164309    84App    4.184796  
      85App    4.200730   173Ap     4.202508   174Ap     4.221921  
     175Ap     4.224677   176Ap     4.231350    86App    4.247195  
     177Ap     4.250438   178Ap     4.259884    87App    4.295798  
      88App    4.332893   179Ap     4.339846    89App    4.361392  
     180Ap     4.364060    90App    4.371610    91App    4.377154  
      92App    4.382963   181Ap     4.387056   182Ap     4.395522  
      93App    4.426491   183Ap     4.433075   184Ap     4.481632  
     185Ap     4.518691   186Ap     4.570070   187Ap     4.628832  
     188Ap     4.654631   189Ap     4.676151   190Ap     4.692260  
     191Ap     4.713519    94App    4.717866   192Ap     4.718580  
      95App    4.751688   193Ap     4.753549   194Ap     4.777959  
      96App    4.791280   195Ap     4.802669    97App    4.803234  
      98App    4.808869   196Ap     4.816650    99App    4.826540  
     100App    4.839119   197Ap     4.844558   101App    4.844989  
     198Ap     4.848464   102App    4.866836   199Ap     4.906263  
     200Ap     4.922294   201Ap     4.950613   103App    4.954540  
     104App    4.967921   202Ap     5.007746   203Ap     5.024643  
     204Ap     5.031819   105App    5.037236   205Ap     5.070110  
     106App    5.071306   206Ap     5.081693   207Ap     5.088053  
     107App    5.111136   208Ap     5.136893   108App    5.150974  
     209Ap     5.157366   109App    5.163681   210Ap     5.177456  
     211Ap     5.208334   110App    5.208407   111App    5.221820  
     212Ap     5.281852   213Ap     5.318956   214Ap     5.364901  
     112App    5.372893   113App    5.402759   114App    5.493085  
     115App    5.510003   215Ap     5.532475   116App    5.537283  
     216Ap     5.608109   217Ap     5.612527   218Ap     5.646026  
     117App    5.787082   219Ap     5.803275   118App    5.804862  
     220Ap     5.864319   221Ap     5.899501   119App    5.916767  
     222Ap     5.985947   120App    6.006133   121App    6.034974  
     122App    6.120587   223Ap     6.138817   224Ap     6.156644  
     225Ap     6.227257   226Ap     6.332381   227Ap     6.339994  
     123App    6.374781   228Ap     6.455399   229Ap     6.477884  
     230Ap     6.537856   231Ap     6.574368   232Ap     6.635695  
     124App    6.637387   233Ap     6.798254   234Ap     6.854086  
     235Ap     6.993605   125App    7.031580   236Ap     7.120317  
     237Ap     7.186944   238Ap     7.202099   239Ap     7.249379  
     240Ap     7.317070   241Ap     7.391073   242Ap     7.584302  
     243Ap     7.655971   126App    7.771594   244Ap     7.788304  
     245Ap     7.817448   246Ap     7.867810   247Ap     7.869115  
     248Ap     8.002143   249Ap     8.077775   250Ap     8.226821  
     251Ap     8.286194   252Ap     8.332843   253Ap     8.519465  
     127App    9.381008   254Ap     9.734489   128App    9.791151  
     255Ap     9.931105   256Ap     9.993052   129App   10.076418  
     257Ap    10.501837   258Ap    10.729640   259Ap    10.931528  
     260Ap    11.037188   261Ap    11.055084   262Ap    11.107588  
     263Ap    11.535859   264Ap    12.052559   265Ap    19.779432  
     130App   35.501476   266Ap    35.548883   267Ap    35.646944  
     268Ap    43.844438   269Ap    66.778778   270Ap    66.871126  
     271Ap    66.905082   272Ap    67.001148   273Ap    67.048753  
     274Ap    67.745592   275Ap   118.976874   276Ap   127.395428  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358203386578

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423213699613370
    Two-Electron Energy =                 227.8987393360955593
    Total Energy =                       -296.7435820338657777



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   190.0557      Y:   135.0154      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -197.6582      Y:  -140.4156      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.6025      Y:    -5.4001      Z:     0.0000     Total:     9.3252

  Dipole Moment: [D]
     X:   -19.3237      Y:   -13.7258      Z:     0.0000     Total:    23.7024


*** tstop() called on g5 at Tue Nov 13 11:25:39 2018
Module time:
	user time   =     169.61 seconds =       2.83 minutes
	system time =       1.24 seconds =       0.02 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =    8946.79 seconds =     149.11 minutes
	system time =     102.93 seconds =       1.72 minutes
	total time  =       2413 seconds =      40.22 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:25:39 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435820338657777 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2122978886941148 [Eh]
	 Opposite-Spin Energy      =      -0.3820771824271868 [Eh]
	 Correlation Energy        =      -0.5943750711213016 [Eh]
	 Total Energy              =    -297.3379571049870833 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707659628980382 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4584926189126242 [Eh]
	 SCS Correlation Energy    =      -0.5292585818106624 [Eh]
	 SCS Total Energy          =    -297.2728406156764436 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:25:44 2018
Module time:
	user time   =      14.94 seconds =       0.25 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8961.74 seconds =     149.36 minutes
	system time =     103.42 seconds =       1.72 minutes
	total time  =       2418 seconds =      40.30 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33795710498708)

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


*** tstart() called on g5
*** at Tue Nov 13 11:25:44 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           4.022926000000     2.857883832489     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13671  B =      0.00519  C =      0.00500 [cm^-1]
  Rotational constants: A =   4098.51102  B =    155.54748  C =    149.85996 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9235660267E-07.
  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:  -311.02803450107177   -3.11028e+02   3.01893e-02 
   @DF-RHF iter   1:  -304.81949563094605    6.20854e+00   4.28891e-03 
   @DF-RHF iter   2:  -305.00198477600833   -1.82489e-01   2.93565e-03 DIIS
   @DF-RHF iter   3:  -305.08294407761247   -8.09593e-02   8.17448e-04 DIIS
   @DF-RHF iter   4:  -305.09189201692880   -8.94794e-03   2.04069e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09274959844208   -8.57582e-04   1.05363e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09274961962558   -2.11835e-08   1.05596e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09274961962547    1.13687e-13   4.04529e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287422     2Ap   -11.110297     3Ap   -11.081256  
       4Ap   -11.081246     5Ap   -11.054638     6Ap   -11.044651  
       7Ap   -11.044609     8Ap    -1.106089     9Ap    -0.946689  
      10Ap    -0.830863    11Ap    -0.792804    12Ap    -0.642707  
      13Ap    -0.617753    14Ap    -0.509106    15Ap    -0.456939  
      16Ap    -0.448983    17Ap    -0.405661    18Ap    -0.387076  
       1App   -0.344179    19Ap    -0.333962    20Ap    -0.323031  
       2App   -0.265607    21Ap    -0.196979     3App   -0.170981  
       4App   -0.089525  

    Virtual:                                                              

      22Ap     0.115639    23Ap     0.137535     5App    0.141789  
      24Ap     0.184778    25Ap     0.192998    26Ap     0.200180  
      27Ap     0.216810    28Ap     0.230385    29Ap     0.255631  
      30Ap     0.264476    31Ap     0.271832     6App    0.274349  
       7App    0.278689    32Ap     0.287964    33Ap     0.302433  
       8App    0.304839    34Ap     0.307850     9App    0.311902  
      10App    0.315917    35Ap     0.322767    36Ap     0.329909  
      11App    0.333272    12App    0.345647    37Ap     0.350871  
      38Ap     0.367441    39Ap     0.374213    13App    0.380062  
      40Ap     0.395685    41Ap     0.400728    42Ap     0.416952  
      43Ap     0.421436    14App    0.426771    44Ap     0.435072  
      15App    0.436511    45Ap     0.441403    46Ap     0.452082  
      47Ap     0.462385    16App    0.470792    48Ap     0.476092  
      49Ap     0.491919    50Ap     0.498119    51Ap     0.502004  
      52Ap     0.508772    53Ap     0.528556    17App    0.542413  
      54Ap     0.543260    55Ap     0.544655    18App    0.546441  
      19App    0.559148    20App    0.566566    56Ap     0.569258  
      21App    0.578805    57Ap     0.582521    58Ap     0.588384  
      22App    0.589547    59Ap     0.600304    23App    0.601374  
      60Ap     0.611282    24App    0.623860    61Ap     0.632425  
      62Ap     0.639784    63Ap     0.647688    25App    0.649598  
      64Ap     0.660823    65Ap     0.673074    66Ap     0.680158  
      67Ap     0.695365    68Ap     0.699240    26App    0.701377  
      69Ap     0.705482    27App    0.716446    70Ap     0.716471  
      71Ap     0.728775    72Ap     0.736244    73Ap     0.742321  
      28App    0.750610    74Ap     0.751342    29App    0.767972  
      75Ap     0.770433    76Ap     0.799182    30App    0.799694  
      31App    0.811639    32App    0.817136    77Ap     0.821740  
      33App    0.831667    78Ap     0.839306    34App    0.848561  
      79Ap     0.849294    80Ap     0.852986    81Ap     0.875520  
      35App    0.878722    36App    0.907171    82Ap     0.909589  
      83Ap     0.912334    84Ap     0.918602    85Ap     0.932453  
      86Ap     0.932550    87Ap     0.953454    88Ap     0.968795  
      37App    0.974010    89Ap     0.975028    38App    0.981014  
      90Ap     0.988014    39App    0.991709    91Ap     0.995672  
      92Ap     1.011897    93Ap     1.020125    94Ap     1.035799  
      95Ap     1.041885    40App    1.043223    96Ap     1.052525  
      97Ap     1.054406    98Ap     1.067928    99Ap     1.086350  
      41App    1.089387   100Ap     1.103982   101Ap     1.130846  
     102Ap     1.132111   103Ap     1.140277    42App    1.143796  
     104Ap     1.145500   105Ap     1.179788   106Ap     1.205098  
     107Ap     1.222027    43App    1.232691    44App    1.244043  
     108Ap     1.272624    45App    1.272856   109Ap     1.289295  
     110Ap     1.300132   111Ap     1.305707    46App    1.306481  
     112Ap     1.334874    47App    1.340861    48App    1.404638  
     113Ap     1.415562    49App    1.421419    50App    1.432575  
     114Ap     1.440376   115Ap     1.487450   116Ap     1.506287  
      51App    1.518630    52App    1.543664   117Ap     1.562692  
     118Ap     1.581475   119Ap     1.593347   120Ap     1.597138  
     121Ap     1.613272    53App    1.650447    54App    1.716167  
     122Ap     1.718882   123Ap     1.731406   124Ap     1.778756  
      55App    1.779548   125Ap     1.795454   126Ap     1.813351  
     127Ap     1.818373    56App    1.829486   128Ap     1.842464  
     129Ap     1.865699   130Ap     1.869369   131Ap     1.910248  
     132Ap     1.982261    57App    1.984209    58App    1.990370  
     133Ap     1.994293    59App    2.021317   134Ap     2.068834  
      60App    2.092344   135Ap     2.097811    61App    2.103123  
     136Ap     2.111335    62App    2.128063   137Ap     2.134048  
      63App    2.140691   138Ap     2.146698   139Ap     2.164320  
     140Ap     2.178490    64App    2.193520   141Ap     2.208327  
     142Ap     2.219604   143Ap     2.236177    65App    2.237474  
     144Ap     2.237843   145Ap     2.250801   146Ap     2.281635  
     147Ap     2.299195    66App    2.334434   148Ap     2.340656  
     149Ap     2.349995    67App    2.353229   150Ap     2.388226  
      68App    2.439412   151Ap     2.447865   152Ap     2.456092  
      69App    2.456330   153Ap     2.498406    70App    2.520367  
     154Ap     2.533041   155Ap     2.541492   156Ap     2.563260  
     157Ap     2.570881    71App    2.585077   158Ap     2.613353  
     159Ap     2.640587   160Ap     2.678320    72App    2.703217  
     161Ap     2.741656   162Ap     2.783281   163Ap     2.791858  
     164Ap     2.808694    73App    2.877570   165Ap     2.883070  
     166Ap     2.903256   167Ap     2.960625   168Ap     2.974787  
      74App    3.047347   169Ap     3.079245   170Ap     3.099354  
      75App    3.181716    76App    3.189938    77App    3.209051  
     171Ap     3.210927    78App    3.234123    79App    3.270130  
      80App    3.311568   172Ap     3.338722   173Ap     3.354151  
     174Ap     3.366454    81App    3.391529   175Ap     3.422512  
     176Ap     3.431166    82App    3.529677   177Ap     3.545277  
      83App    3.552176    84App    3.555450   178Ap     3.558274  
     179Ap     3.582815   180Ap     3.587637    85App    3.619934  
     181Ap     3.620195   182Ap     3.622499    86App    3.624175  
     183Ap     3.657781    87App    3.693672    88App    3.699098  
      89App    3.712550   184Ap     3.728738   185Ap     3.757173  
     186Ap     3.801180    90App    3.801698   187Ap     3.830104  
      91App    3.846220    92App    3.856689   188Ap     3.878564  
      93App    3.898038   189Ap     3.905550   190Ap     3.917434  
      94App    3.927532   191Ap     3.944076   192Ap     3.960121  
      95App    3.983772   193Ap     3.988795    96App    3.992879  
     194Ap     3.998315   195Ap     4.006482   196Ap     4.077691  
     197Ap     4.114408   198Ap     4.128179   199Ap     4.142085  
      97App    4.165755   200Ap     4.186221    98App    4.210229  
      99App    4.214518   100App    4.217202   201Ap     4.223895  
     202Ap     4.266580   101App    4.299713   203Ap     4.322617  
     204Ap     4.342686   205Ap     4.345655   102App    4.371065  
     206Ap     4.396810   103App    4.426935   207Ap     4.439471  
     208Ap     4.446982   209Ap     4.482774   104App    4.508337  
     210Ap     4.518999   105App    4.569828   106App    4.572871  
     211Ap     4.620454   212Ap     4.625965   107App    4.674039  
     108App    4.684577   109App    4.698143   213Ap     4.713211  
     214Ap     4.721534   215Ap     4.748053   110App    4.779503  
     111App    4.798147   216Ap     4.810557   217Ap     4.814726  
     218Ap     4.840341   219Ap     4.871297   220Ap     4.891718  
     221Ap     4.977743   222Ap     4.979747   112App    5.054695  
     223Ap     5.089933   113App    5.133857   224Ap     5.180934  
     114App    5.185127   225Ap     5.230416   115App    5.252656  
     226Ap     5.298868   227Ap     5.304357   228Ap     5.329393  
     116App    5.340970   229Ap     5.352095   230Ap     5.466892  
     117App    5.489559   231Ap     5.501373   232Ap     5.533956  
     233Ap     5.585959   234Ap     5.723263   235Ap     5.750883  
     118App    5.775428   236Ap     5.842720   237Ap     5.847073  
     238Ap     5.891622   239Ap     5.897348   119App    5.908191  
     240Ap     5.913164   241Ap     5.983114   242Ap     6.120741  
     243Ap     6.207078   120App    6.229413   244Ap     6.238804  
     245Ap     6.264928   246Ap     6.373827   247Ap     6.454428  
     248Ap     6.503967   249Ap     6.717741   121App    6.767664  
     250Ap     6.943625   251Ap     7.186410   122App    7.304747  
     252Ap     7.487598   253Ap     7.528780   123App    7.627739  
     254Ap     7.963660   255Ap     8.001025   124App   10.272256  
     125App   10.327107   256Ap    10.329030   257Ap    10.330324  
     126App   10.333988   127App   10.336909   258Ap    10.345331  
     259Ap    10.362975   260Ap    10.378720   261Ap    10.470000  
     128App   12.809461   262Ap    12.821649   129App   12.838153  
     263Ap    12.901951   264Ap    12.903568   265Ap    17.254281  
     266Ap    24.317953   267Ap    24.404981   268Ap    24.446797  
     269Ap    24.488431   270Ap    24.566814   271Ap    25.222528  
     272Ap    46.209422   130App   84.264445   273Ap    84.320211  
     274Ap    84.435187   275Ap    88.455053   276Ap   289.226120  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09274961962547

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1619589158568715
    Two-Electron Energy =                 371.0079285474944299
    Total Energy =                       -305.0927496196254651



Properties 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:    -2.0473      Y:    -0.0006      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0474      Y:    -0.0006      Z:     0.0000     Total:     2.0474

  Dipole Moment: [D]
     X:    -5.2039      Y:    -0.0015      Z:     0.0000     Total:     5.2039


*** tstop() called on g5 at Tue Nov 13 11:26:30 2018
Module time:
	user time   =     167.88 seconds =       2.80 minutes
	system time =       1.66 seconds =       0.03 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =    9129.64 seconds =     152.16 minutes
	system time =     105.09 seconds =       1.75 minutes
	total time  =       2464 seconds =      41.07 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:26:30 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927496196254651 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264890890139677 [Eh]
	 Opposite-Spin Energy      =      -1.0114720144956826 [Eh]
	 Correlation Energy        =      -1.3379611035096501 [Eh]
	 Total Energy              =    -306.4307107231351210 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088296963379892 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2137664173948191 [Eh]
	 SCS Correlation Energy    =      -1.3225961137328084 [Eh]
	 SCS Total Energy          =    -306.4153457333582651 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:26:35 2018
Module time:
	user time   =      17.29 seconds =       0.29 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    9146.93 seconds =     152.45 minutes
	system time =     105.64 seconds =       1.76 minutes
	total time  =       2469 seconds =      41.15 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43071072313512)

   ==> 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 Nov 13 11:26:35 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.022926000000     2.857883832489     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13671  B =      0.00519  C =      0.00500 [cm^-1]
  Rotational constants: A =   4098.51102  B =    155.54748  C =    149.85996 [MHz]
  Nuclear repulsion =  393.434551253486745

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9235660267E-07.
  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:    30.58856988042145    3.05886e+01   1.75500e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -374.07906923286066   -4.04668e+02   7.52693e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -63.39670208202394    3.10682e+02   1.00368e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -581.86149182491306   -5.18465e+02   3.67231e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -461.77157014012153    1.20090e+02   7.11986e-02 DIIS
   @DF-RHF iter   5:  -598.26322337617580   -1.36492e+02   1.52221e-02 DIIS
   @DF-RHF iter   6:  -599.53352700191817   -1.27030e+00   1.22215e-02 DIIS
   @DF-RHF iter   7:  -601.62463120742382   -2.09110e+00   2.29982e-03 DIIS
   @DF-RHF iter   8:  -601.70385878423508   -7.92276e-02   7.45404e-04 SOSCF, nmicro = 12
   @DF-RHF iter   9:  -601.71258106595315   -8.72228e-03   1.38988e-05 SOSCF, nmicro = 12
   @DF-RHF iter  10:  -601.71258693013556   -5.86418e-06   1.47050e-08 SOSCF, nmicro = 12
   @DF-RHF iter  11:  -601.71258693014045   -4.88853e-12   4.26687e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.179064     2Ap   -11.009253     3Ap   -10.992330  
       4Ap   -10.986056     5Ap   -10.963863     6Ap   -10.951489  
       7Ap   -10.943125     8Ap    -7.350529     1App   -5.198850  
       9Ap    -5.198824    10Ap    -5.198334    11Ap    -1.892994  
       2App   -1.892990     3App   -1.892399    12Ap    -1.892384  
      13Ap    -1.892191    14Ap    -0.998983    15Ap    -0.853384  
      16Ap    -0.736897    17Ap    -0.697580    18Ap    -0.547677  
      19Ap    -0.523693    20Ap    -0.492986    21Ap    -0.416313  
      22Ap    -0.361298    23Ap    -0.352820    24Ap    -0.312552  
      25Ap    -0.287226     4App   -0.245634    26Ap    -0.235559  
      27Ap    -0.225383     5App   -0.165178    28Ap    -0.094738  
       6App   -0.078152    29Ap    -0.013048     7App   -0.012731  
      30Ap     0.001240     8App    0.011038  

    Virtual:                                                              

      31Ap     0.243710    32Ap     0.255191    33Ap     0.259198  
       9App    0.270273    34Ap     0.270803    35Ap     0.288406  
      36Ap     0.305405    37Ap     0.332869    38Ap     0.354525  
      39Ap     0.366499    10App    0.368521    11App    0.377291  
      40Ap     0.395953    12App    0.400367    41Ap     0.403422  
      13App    0.408586    42Ap     0.415111    14App    0.431042  
      43Ap     0.433137    15App    0.452680    44Ap     0.456305  
      45Ap     0.469228    46Ap     0.475080    47Ap     0.481508  
      48Ap     0.488647    16App    0.489750    49Ap     0.501176  
      50Ap     0.503715    51Ap     0.508288    17App    0.516248  
      18App    0.520082    52Ap     0.529779    53Ap     0.535342  
      54Ap     0.542944    55Ap     0.555717    56Ap     0.566087  
      19App    0.568130    57Ap     0.581011    58Ap     0.587757  
      59Ap     0.611202    60Ap     0.620259    20App    0.622020  
      21App    0.629345    61Ap     0.632396    22App    0.637979  
      23App    0.644374    62Ap     0.650848    24App    0.655888  
      63Ap     0.658277    64Ap     0.667250    65Ap     0.681225  
      25App    0.682389    26App    0.693385    66Ap     0.699577  
      27App    0.708767    67Ap     0.712969    28App    0.717245  
      68Ap     0.721359    69Ap     0.732281    70Ap     0.744500  
      71Ap     0.750484    29App    0.750887    72Ap     0.763230  
      73Ap     0.770201    74Ap     0.782807    75Ap     0.789193  
      76Ap     0.792840    30App    0.793485    31App    0.796398  
      77Ap     0.798360    78Ap     0.813175    79Ap     0.821780  
      80Ap     0.823784    32App    0.825792    81Ap     0.830338  
      82Ap     0.837767    33App    0.839496    34App    0.841507  
      83Ap     0.858610    84Ap     0.874283    35App    0.883961  
      85Ap     0.892583    36App    0.907320    86Ap     0.914418  
      37App    0.936474    87Ap     0.944477    38App    0.955697  
      88Ap     0.962017    89Ap     0.982953    90Ap     0.995413  
      39App    1.006460    91Ap     1.010186    92Ap     1.019203  
      93Ap     1.021926    94Ap     1.037613    95Ap     1.042607  
      40App    1.065001    96Ap     1.067110    41App    1.072435  
      42App    1.074125    97Ap     1.083360    98Ap     1.089403  
      99Ap     1.100961   100Ap     1.107380   101Ap     1.124693  
     102Ap     1.127149    43App    1.133346   103Ap     1.143320  
     104Ap     1.153476   105Ap     1.168306    44App    1.180516  
     106Ap     1.185959   107Ap     1.216817   108Ap     1.226183  
     109Ap     1.233438   110Ap     1.236092    45App    1.236876  
     111Ap     1.243721   112Ap     1.300297   113Ap     1.313134  
      46App    1.320358   114Ap     1.333076    47App    1.333550  
     115Ap     1.359553    48App    1.372216   116Ap     1.379697  
     117Ap     1.392195   118Ap     1.397655    49App    1.399495  
     119Ap     1.426288    50App    1.445402    51App    1.491688  
     120Ap     1.497931    52App    1.498012    53App    1.504282  
      54App    1.513852   121Ap     1.519327    55App    1.528550  
     122Ap     1.545638    56App    1.557373   123Ap     1.564500  
     124Ap     1.587566   125Ap     1.597866    57App    1.615951  
     126Ap     1.623317    58App    1.641961   127Ap     1.664599  
     128Ap     1.680771   129Ap     1.682912   130Ap     1.705905  
     131Ap     1.714546    59App    1.744732    60App    1.803753  
     132Ap     1.808713    61App    1.828425   133Ap     1.834790  
     134Ap     1.868189    62App    1.876143   135Ap     1.886852  
     136Ap     1.892052   137Ap     1.898420   138Ap     1.910656  
      63App    1.925565   139Ap     1.940756   140Ap     1.960122  
     141Ap     1.976793   142Ap     2.011891   143Ap     2.065887  
      64App    2.078233   144Ap     2.083517    65App    2.094253  
     145Ap     2.096804    66App    2.115727    67App    2.150686  
     146Ap     2.160884   147Ap     2.172784    68App    2.185451  
     148Ap     2.204329   149Ap     2.234310   150Ap     2.264557  
     151Ap     2.271328   152Ap     2.279496    69App    2.286377  
     153Ap     2.318246    70App    2.327101   154Ap     2.341669  
     155Ap     2.348567   156Ap     2.387824   157Ap     2.428613  
      71App    2.429300   158Ap     2.441902    72App    2.447491  
     159Ap     2.480308   160Ap     2.536062   161Ap     2.597199  
      73App    2.603148   162Ap     2.629013   163Ap     2.661975  
      74App    2.686044   164Ap     2.704337   165Ap     2.729590  
     166Ap     2.765695    75App    2.801375   167Ap     2.836706  
     168Ap     2.878343   169Ap     2.890825   170Ap     2.903719  
      76App    2.971777   171Ap     2.976141   172Ap     2.997320  
     173Ap     3.053767   174Ap     3.080109    77App    3.141518  
     175Ap     3.171506   176Ap     3.194332    78App    3.276212  
      79App    3.283118    80App    3.303129   177Ap     3.304283  
      81App    3.326459    82App    3.364257    83App    3.407399  
     178Ap     3.432726   179Ap     3.444459   180Ap     3.456693  
      84App    3.490638   181Ap     3.515946   182Ap     3.527645  
      85App    3.621620   183Ap     3.637174    86App    3.644121  
     184Ap     3.650432    87App    3.651976   185Ap     3.677628  
     186Ap     3.681697   187Ap     3.711772   188Ap     3.716682  
      88App    3.718570    89App    3.719404   189Ap     3.750681  
      90App    3.784091    91App    3.792894    92App    3.807303  
     190Ap     3.823253   191Ap     3.849633    93App    3.864280  
     192Ap     3.867028    94App    3.874146    95App    3.880173  
     193Ap     3.883978   194Ap     3.893569    96App    3.896584  
     195Ap     3.911084   196Ap     3.930087    97App    3.940602  
      98App    3.952363   197Ap     3.952740   198Ap     3.972649  
      99App    3.993465   199Ap     4.003219   200Ap     4.011486  
     100App    4.023767   201Ap     4.038257   202Ap     4.061276  
     101App    4.081698   203Ap     4.082235   102App    4.089299  
     204Ap     4.096509   205Ap     4.102181   206Ap     4.177129  
     207Ap     4.210097   208Ap     4.224972   209Ap     4.247717  
     103App    4.260687   210Ap     4.280604   104App    4.303729  
     105App    4.308145   106App    4.312752   211Ap     4.318150  
     212Ap     4.356456   107App    4.394625   213Ap     4.418375  
     214Ap     4.440220   215Ap     4.447057   108App    4.467012  
     216Ap     4.499208   109App    4.516153   217Ap     4.535581  
     218Ap     4.573767   110App    4.601942   219Ap     4.611139  
     111App    4.660802   112App    4.674252   220Ap     4.715254  
     221Ap     4.723815   113App    4.767458   114App    4.777952  
     115App    4.794097   222Ap     4.806920   223Ap     4.816233  
     224Ap     4.842839   116App    4.874935   117App    4.892076  
     225Ap     4.900933   226Ap     4.907062   227Ap     4.931403  
     228Ap     4.965643   229Ap     4.991785   230Ap     5.071240  
     231Ap     5.078930   118App    5.149095   232Ap     5.181423  
     233Ap     5.191355   119App    5.224300   234Ap     5.276871  
     120App    5.279647   235Ap     5.325639   121App    5.346110  
     236Ap     5.390349   237Ap     5.399372   238Ap     5.429442  
     122App    5.436264   239Ap     5.447759   240Ap     5.563325  
     123App    5.585377   241Ap     5.605190   242Ap     5.630373  
     243Ap     5.679407   244Ap     5.817583   245Ap     5.847267  
     124App    5.868402   246Ap     5.932124   247Ap     5.943223  
     248Ap     5.985398   249Ap     5.998142   250Ap     6.013621  
     125App    6.016900   251Ap     6.079357   252Ap     6.221852  
     253Ap     6.302537   254Ap     6.337496   126App    6.338015  
     255Ap     6.359188   256Ap     6.468546   257Ap     6.550617  
     258Ap     6.601373   259Ap     6.815199   127App    6.874640  
     260Ap     7.039970   261Ap     7.291858   128App    7.414419  
     262Ap     7.597073   263Ap     7.632659   129App    7.737072  
     264Ap     8.073992   265Ap     8.112060   266Ap    24.411066  
     267Ap    24.499192   268Ap    24.541849   269Ap    24.585669  
     270Ap    24.662212   271Ap    25.317313   130App   35.615503  
     272Ap    35.662920   273Ap    35.761250   274Ap    43.958117  
     275Ap    46.318233   276Ap   119.091075  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.71258693014045

   => Energetics <=

    Nuclear Repulsion Energy =            393.4345512534867453
    One-Electron Energy =               -1738.1458181723191956
    Two-Electron Energy =                 742.9986799886920608
    Total Energy =                       -601.7125869301404464



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   190.0557      Y:   135.0154      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -199.4422      Y:  -140.7151      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.3865      Y:    -5.6996      Z:     0.0000     Total:    10.9815

  Dipole Moment: [D]
     X:   -23.8582      Y:   -14.4870      Z:     0.0000     Total:    27.9121


*** tstop() called on g5 at Tue Nov 13 11:27:31 2018
Module time:
	user time   =     212.07 seconds =       3.53 minutes
	system time =       2.63 seconds =       0.04 minutes
	total time  =         56 seconds =       0.93 minutes
Total time:
	user time   =    9359.02 seconds =     155.98 minutes
	system time =     108.27 seconds =       1.80 minutes
	total time  =       2525 seconds =      42.08 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:27:31 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.7125869301404464 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5429058248626625 [Eh]
	 Opposite-Spin Energy      =      -1.3987675286041548 [Eh]
	 Correlation Energy        =      -1.9416733534668174 [Eh]
	 Total Energy              =    -603.6542602836073002 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1809686082875542 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6785210343249857 [Eh]
	 SCS Correlation Energy    =      -1.8594896426125398 [Eh]
	 SCS Total Energy          =    -603.5720765727529624 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:27:37 2018
Module time:
	user time   =      20.72 seconds =       0.35 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    9379.75 seconds =     156.33 minutes
	system time =     108.93 seconds =       1.82 minutes
	total time  =       2531 seconds =      42.18 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.65426028360730)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.768667828122        0.000000000000        0.000000000000
        2     -603.654260283607       71.791821054811       71.791821054811

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    71.791821
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 Nov 13 11:27:37 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.072926000000     2.944486372867     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13580  B =      0.00501  C =      0.00483 [cm^-1]
  Rotational constants: A =   4071.22489  B =    150.26075  C =    144.91232 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9341869976E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.94557666069062    3.52946e+02   1.74774e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -29.30436427601192   -3.82250e+02   4.54071e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.73255255680161   -2.23428e+02   5.74981e-02 DIIS
   @DF-RHF iter   3:  -266.77550905304304   -1.40430e+01   5.15891e-02 DIIS
   @DF-RHF iter   4:  -269.21920326254428   -2.44369e+00   5.04296e-02 DIIS
   @DF-RHF iter   5:  -271.25723699186995   -2.03803e+00   5.06691e-02 DIIS
   @DF-RHF iter   6:  -271.16948048059703    8.77565e-02   5.06587e-02 DIIS
   @DF-RHF iter   7:  -289.48781348406851   -1.83183e+01   3.11826e-02 DIIS
   @DF-RHF iter   8:  -292.46094498986378   -2.97313e+00   2.27299e-02 DIIS
   @DF-RHF iter   9:  -295.79378883816594   -3.33284e+00   1.01129e-02 DIIS
   @DF-RHF iter  10:  -296.69367729864751   -8.99888e-01   2.55599e-03 DIIS
   @DF-RHF iter  11:  -296.73973615121554   -4.60589e-02   5.97010e-04 SOSCF, nmicro = 8
   @DF-RHF iter  12:  -296.74356971022166   -3.83356e-03   1.50828e-05 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358367185607   -1.39616e-05   8.35813e-08 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358367232298   -4.66912e-10   3.19069e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464623     2Ap    -5.312809     3Ap    -5.312806  
       1App   -5.312805     4Ap    -2.006708     5Ap    -2.006708  
       2App   -2.006704     6Ap    -2.006699     3App   -2.006699  
       7Ap    -0.607687     4App   -0.126088     8Ap    -0.126068  
       9Ap    -0.126039  

    Virtual:                                                              

      10Ap     0.113958    11Ap     0.141497    12Ap     0.156809  
      13Ap     0.171347    14Ap     0.175979     5App    0.184012  
      15Ap     0.195405    16Ap     0.203245    17Ap     0.218242  
       6App    0.218462    18Ap     0.248288    19Ap     0.250389  
       7App    0.254756    20Ap     0.268533     8App    0.279839  
      21Ap     0.285887    22Ap     0.289835    23Ap     0.296557  
      24Ap     0.309366    25Ap     0.325410     9App    0.327508  
      26Ap     0.339459    10App    0.346825    27Ap     0.349480  
      28Ap     0.356307    11App    0.360747    29Ap     0.364893  
      30Ap     0.368491    12App    0.375573    31Ap     0.379506  
      32Ap     0.392116    13App    0.401436    33Ap     0.402155  
      34Ap     0.407070    35Ap     0.412015    36Ap     0.427166  
      14App    0.431394    37Ap     0.445474    15App    0.451572  
      38Ap     0.471128    16App    0.472978    39Ap     0.480872  
      17App    0.485535    40Ap     0.500701    41Ap     0.510514  
      18App    0.520850    42Ap     0.521297    43Ap     0.528861  
      44Ap     0.538868    19App    0.539929    20App    0.544897  
      45Ap     0.557421    46Ap     0.561252    47Ap     0.576396  
      21App    0.579392    48Ap     0.584597    49Ap     0.601874  
      50Ap     0.608766    51Ap     0.616122    52Ap     0.619449  
      22App    0.621555    23App    0.624681    53Ap     0.629392  
      54Ap     0.641469    24App    0.645044    55Ap     0.645433  
      56Ap     0.652204    25App    0.652925    57Ap     0.660483  
      58Ap     0.680791    59Ap     0.687152    26App    0.690258  
      60Ap     0.692750    27App    0.696173    61Ap     0.704099  
      62Ap     0.714553    28App    0.716042    63Ap     0.729491  
      29App    0.734650    64Ap     0.737953    30App    0.747361  
      65Ap     0.753247    66Ap     0.764097    31App    0.785356  
      67Ap     0.787710    68Ap     0.798812    32App    0.803741  
      33App    0.833028    69Ap     0.838404    70Ap     0.841900  
      71Ap     0.848187    34App    0.854058    72Ap     0.867548  
      35App    0.872383    73Ap     0.887809    74Ap     0.892091  
      75Ap     0.900131    36App    0.904365    76Ap     0.921021  
      77Ap     0.933200    78Ap     0.943337    37App    0.964907  
      79Ap     0.982201    80Ap     1.019001    38App    1.024201  
      81Ap     1.025513    82Ap     1.028685    83Ap     1.043902  
      84Ap     1.056273    85Ap     1.090501    86Ap     1.101571  
      87Ap     1.115996    88Ap     1.128254    89Ap     1.173002  
      90Ap     1.177347    39App    1.185198    40App    1.194109  
      91Ap     1.196651    92Ap     1.213040    93Ap     1.245573  
      41App    1.262573    94Ap     1.277361    95Ap     1.287624  
      96Ap     1.304569    42App    1.316347    43App    1.344800  
      97Ap     1.358032    44App    1.388635    98Ap     1.395281  
      45App    1.395587    99Ap     1.396539    46App    1.404417  
     100Ap     1.418576    47App    1.427872   101Ap     1.434167  
      48App    1.440501   102Ap     1.448489    49App    1.452548  
      50App    1.466030   103Ap     1.467375   104Ap     1.480951  
      51App    1.489943   105Ap     1.511291   106Ap     1.525897  
      52App    1.527073   107Ap     1.550992   108Ap     1.574257  
     109Ap     1.587737   110Ap     1.620126    53App    1.621832  
      54App    1.643711   111Ap     1.645355   112Ap     1.665227  
      55App    1.671895   113Ap     1.681832   114Ap     1.697692  
      56App    1.704504    57App    1.710467   115Ap     1.714025  
      58App    1.714994   116Ap     1.722564   117Ap     1.743066  
     118Ap     1.767776   119Ap     1.807957   120Ap     1.838517  
     121Ap     1.843499   122Ap     1.864091   123Ap     1.926791  
      59App    1.927778    60App    1.954994   124Ap     1.975532  
      61App    1.976564   125Ap     1.985329    62App    2.004872  
     126Ap     2.018527    63App    2.035629   127Ap     2.039276  
     128Ap     2.050283    64App    2.070956   129Ap     2.097141  
     130Ap     2.119235   131Ap     2.153803   132Ap     2.157228  
      65App    2.158009   133Ap     2.165371   134Ap     2.172847  
     135Ap     2.213297    66App    2.264914   136Ap     2.289045  
     137Ap     2.293379   138Ap     2.321979   139Ap     2.364726  
     140Ap     2.400112    67App    2.421241   141Ap     2.421390  
     142Ap     2.423015   143Ap     2.438077   144Ap     2.473854  
     145Ap     2.528936   146Ap     2.604434   147Ap     2.676640  
     148Ap     2.699012   149Ap     2.717827    68App    2.809361  
     150Ap     2.834860   151Ap     2.859723   152Ap     2.883448  
     153Ap     2.935141   154Ap     3.014685    69App    3.069867  
     155Ap     3.227428   156Ap     3.303231    70App    3.437625  
     157Ap     3.546573    71App    3.561338   158Ap     3.564104  
      72App    3.581852   159Ap     3.587816   160Ap     3.630560  
      73App    3.672655    74App    3.684468    75App    3.706859  
      76App    3.718491    77App    3.749874   161Ap     3.752753  
     162Ap     3.755106    78App    3.757722    79App    3.762142  
     163Ap     3.773217    80App    3.798521   164Ap     3.803458  
     165Ap     3.816034   166Ap     3.831569   167Ap     3.842711  
      81App    3.853888   168Ap     3.886346   169Ap     3.987355  
     170Ap     4.016470    82App    4.054886    83App    4.139083  
     171Ap     4.141563   172Ap     4.162814    84App    4.183304  
      85App    4.198868   173Ap     4.200988   174Ap     4.220387  
     175Ap     4.223144   176Ap     4.229825    86App    4.245691  
     177Ap     4.249081   178Ap     4.258202    87App    4.294229  
      88App    4.331346   179Ap     4.338071    89App    4.360124  
     180Ap     4.361922    90App    4.369971    91App    4.375574  
      92App    4.380988   181Ap     4.385091   182Ap     4.393511  
      93App    4.423901   183Ap     4.431273   184Ap     4.478187  
     185Ap     4.515689   186Ap     4.567272   187Ap     4.627182  
     188Ap     4.652666   189Ap     4.674209   190Ap     4.690713  
     191Ap     4.710934    94App    4.715680   192Ap     4.715715  
      95App    4.750336   193Ap     4.751739   194Ap     4.776135  
      96App    4.790217   195Ap     4.800688    97App    4.801803  
      98App    4.806957   196Ap     4.814236    99App    4.823975  
     100App    4.837097   197Ap     4.842193   101App    4.842747  
     198Ap     4.845980   102App    4.863863   199Ap     4.904606  
     200Ap     4.920601   201Ap     4.947758   103App    4.951890  
     104App    4.965558   202Ap     5.005708   203Ap     5.022007  
     204Ap     5.028715   105App    5.035478   205Ap     5.069143  
     106App    5.069146   206Ap     5.074870   207Ap     5.080568  
     107App    5.109712   208Ap     5.134220   108App    5.149234  
     209Ap     5.154730   109App    5.161901   210Ap     5.175437  
     110App    5.205492   211Ap     5.205971   111App    5.219314  
     212Ap     5.279417   213Ap     5.316643   214Ap     5.363079  
     112App    5.371093   113App    5.401010   114App    5.491328  
     115App    5.507849   215Ap     5.530019   116App    5.535212  
     216Ap     5.605259   217Ap     5.610452   218Ap     5.644382  
     117App    5.785604   219Ap     5.800512   118App    5.802960  
     220Ap     5.860857   221Ap     5.897476   119App    5.914940  
     222Ap     5.984577   120App    6.004783   121App    6.033382  
     122App    6.118826   223Ap     6.134828   224Ap     6.154810  
     225Ap     6.224458   226Ap     6.330681   227Ap     6.338007  
     123App    6.373305   228Ap     6.453461   229Ap     6.476235  
     230Ap     6.536085   231Ap     6.571835   232Ap     6.631452  
     124App    6.633207   233Ap     6.796123   234Ap     6.851235  
     235Ap     6.990003   125App    7.027512   236Ap     7.118514  
     237Ap     7.184458   238Ap     7.199921   239Ap     7.247685  
     240Ap     7.315362   241Ap     7.388916   242Ap     7.582378  
     243Ap     7.654178   126App    7.767574   244Ap     7.786160  
     245Ap     7.815295   246Ap     7.865958   247Ap     7.866175  
     248Ap     8.000727   249Ap     8.075864   250Ap     8.225139  
     251Ap     8.282901   252Ap     8.329204   253Ap     8.514372  
     127App    9.376365   254Ap     9.725359   128App    9.784969  
     255Ap     9.923578   256Ap     9.988847   129App   10.071980  
     257Ap    10.496632   258Ap    10.726202   259Ap    10.928877  
     260Ap    11.035815   261Ap    11.053743   262Ap    11.105355  
     263Ap    11.533838   264Ap    12.047576   265Ap    19.774630  
     130App   35.500792   266Ap    35.542261   267Ap    35.633963  
     268Ap    43.832908   269Ap    66.776034   270Ap    66.869516  
     271Ap    66.903242   272Ap    66.998397   273Ap    67.046705  
     274Ap    67.743630   275Ap   118.973908   276Ap   127.390556  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358367232298

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6422791113934636
    Two-Electron Energy =                 227.8986954390705080
    Total Energy =                       -296.7435836723229841



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   192.4179      Y:   139.1068      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -200.1150      Y:  -144.6707      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.6971      Y:    -5.5639      Z:     0.0000     Total:     9.4975

  Dipole Moment: [D]
     X:   -19.5641      Y:   -14.1420      Z:     0.0000     Total:    24.1402


*** tstop() called on g5 at Tue Nov 13 11:28:19 2018
Module time:
	user time   =     156.39 seconds =       2.61 minutes
	system time =       1.08 seconds =       0.02 minutes
	total time  =         42 seconds =       0.70 minutes
Total time:
	user time   =    9536.93 seconds =     158.95 minutes
	system time =     110.02 seconds =       1.83 minutes
	total time  =       2573 seconds =      42.88 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:28:19 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435836723229841 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2122266731106330 [Eh]
	 Opposite-Spin Energy      =      -0.3818609766276928 [Eh]
	 Correlation Energy        =      -0.5940876497383258 [Eh]
	 Total Energy              =    -297.3376713220612828 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707422243702110 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4582331719532313 [Eh]
	 SCS Correlation Energy    =      -0.5289753963234424 [Eh]
	 SCS Total Energy          =    -297.2725590686464443 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:28:23 2018
Module time:
	user time   =      13.82 seconds =       0.23 minutes
	system time =       0.40 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    9550.75 seconds =     159.18 minutes
	system time =     110.42 seconds =       1.84 minutes
	total time  =       2577 seconds =      42.95 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33767132206128)

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


*** tstart() called on g5
*** at Tue Nov 13 11:28:23 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           4.072926000000     2.944486372867     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13580  B =      0.00501  C =      0.00483 [cm^-1]
  Rotational constants: A =   4071.22489  B =    150.26075  C =    144.91232 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9341869976E-07.
  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:  -311.02805192017468   -3.11028e+02   3.01882e-02 
   @DF-RHF iter   1:  -304.81950158509670    6.20855e+00   4.28884e-03 
   @DF-RHF iter   2:  -305.00199282921659   -1.82491e-01   2.93558e-03 DIIS
   @DF-RHF iter   3:  -305.08294922748559   -8.09564e-02   8.17521e-04 DIIS
   @DF-RHF iter   4:  -305.09189771845450   -8.94849e-03   2.04114e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09275559214126   -8.57874e-04   1.05444e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09275561336449   -2.12232e-08   1.05509e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09275561336426    2.27374e-13   3.96734e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287441     2Ap   -11.110300     3Ap   -11.081257  
       4Ap   -11.081247     5Ap   -11.054640     6Ap   -11.044650  
       7Ap   -11.044612     8Ap    -1.106099     9Ap    -0.946691  
      10Ap    -0.830864    11Ap    -0.792806    12Ap    -0.642709  
      13Ap    -0.617756    14Ap    -0.509108    15Ap    -0.456941  
      16Ap    -0.448985    17Ap    -0.405662    18Ap    -0.387082  
       1App   -0.344185    19Ap    -0.333966    20Ap    -0.323032  
       2App   -0.265615    21Ap    -0.196979     3App   -0.170983  
       4App   -0.089533  

    Virtual:                                                              

      22Ap     0.115145    23Ap     0.137063     5App    0.141006  
      24Ap     0.184414    25Ap     0.192408    26Ap     0.200116  
      27Ap     0.216383    28Ap     0.230052    29Ap     0.255142  
      30Ap     0.263891    31Ap     0.271645     6App    0.273759  
       7App    0.278323    32Ap     0.286971    33Ap     0.302038  
       8App    0.303701    34Ap     0.306826     9App    0.311753  
      10App    0.314939    35Ap     0.322149    36Ap     0.329211  
      11App    0.333107    12App    0.344241    37Ap     0.349541  
      38Ap     0.365090    39Ap     0.371580    13App    0.377389  
      40Ap     0.395292    41Ap     0.400390    42Ap     0.416087  
      43Ap     0.420892    14App    0.426069    44Ap     0.434018  
      15App    0.436437    45Ap     0.440970    46Ap     0.451770  
      47Ap     0.461931    16App    0.469739    48Ap     0.474152  
      49Ap     0.491147    50Ap     0.497863    51Ap     0.501047  
      52Ap     0.507433    53Ap     0.528028    17App    0.542304  
      54Ap     0.543201    55Ap     0.544422    18App    0.546142  
      19App    0.559149    20App    0.566532    56Ap     0.568934  
      21App    0.578488    57Ap     0.579348    58Ap     0.588149  
      22App    0.588166    23App    0.599924    59Ap     0.600067  
      60Ap     0.610303    24App    0.623621    61Ap     0.632573  
      62Ap     0.638834    63Ap     0.647807    25App    0.649174  
      64Ap     0.660092    65Ap     0.672996    66Ap     0.678471  
      67Ap     0.695180    68Ap     0.698741    26App    0.701468  
      69Ap     0.706017    70Ap     0.714031    27App    0.716416  
      71Ap     0.728520    72Ap     0.735868    73Ap     0.741840  
      74Ap     0.749692    28App    0.750164    29App    0.767174  
      75Ap     0.770104    76Ap     0.797047    30App    0.798835  
      31App    0.809326    32App    0.817461    77Ap     0.817706  
      33App    0.831854    78Ap     0.834703    79Ap     0.846607  
      34App    0.847216    80Ap     0.850584    81Ap     0.873091  
      35App    0.874433    36App    0.904808    82Ap     0.908255  
      83Ap     0.911363    84Ap     0.917689    85Ap     0.931926  
      86Ap     0.932170    87Ap     0.950512    88Ap     0.964837  
      37App    0.970859    89Ap     0.973298    38App    0.980327  
      39App    0.985015    90Ap     0.985594    91Ap     0.994552  
      92Ap     1.011356    93Ap     1.019020    94Ap     1.032583  
      95Ap     1.038419    40App    1.042806    96Ap     1.050053  
      97Ap     1.053663    98Ap     1.067508    99Ap     1.085208  
      41App    1.089342   100Ap     1.103407   101Ap     1.126500  
     102Ap     1.131448   103Ap     1.140710    42App    1.142388  
     104Ap     1.144236   105Ap     1.173617   106Ap     1.204459  
     107Ap     1.220863    43App    1.232657    44App    1.243960  
     108Ap     1.271122    45App    1.272812   109Ap     1.289368  
     110Ap     1.299527   111Ap     1.303503    46App    1.306311  
     112Ap     1.334618    47App    1.340519    48App    1.404407  
     113Ap     1.414191    49App    1.420956   114Ap     1.430444  
      50App    1.432106   115Ap     1.487368   116Ap     1.503266  
      51App    1.518574    52App    1.543491   117Ap     1.562073  
     118Ap     1.578882   119Ap     1.591508   120Ap     1.595835  
     121Ap     1.612707    53App    1.650400    54App    1.715827  
     122Ap     1.718463   123Ap     1.730046   124Ap     1.779004  
      55App    1.779334   125Ap     1.795695   126Ap     1.811768  
     127Ap     1.816274    56App    1.829439   128Ap     1.842245  
     129Ap     1.864527   130Ap     1.868548   131Ap     1.910017  
     132Ap     1.980481    57App    1.984230    58App    1.990188  
     133Ap     1.994659    59App    2.021283   134Ap     2.067136  
      60App    2.088086   135Ap     2.096606    61App    2.099011  
     136Ap     2.105946    62App    2.121248   137Ap     2.129872  
      63App    2.131200   138Ap     2.142371   139Ap     2.157173  
     140Ap     2.168623    64App    2.193099   141Ap     2.197636  
     142Ap     2.215697   143Ap     2.227117   144Ap     2.235035  
      65App    2.236019   145Ap     2.250261   146Ap     2.275770  
     147Ap     2.298045    66App    2.334362   148Ap     2.340986  
     149Ap     2.346812    67App    2.349864   150Ap     2.386709  
      68App    2.435393   151Ap     2.443160   152Ap     2.450372  
      69App    2.450513   153Ap     2.492886    70App    2.515896  
     154Ap     2.528640   155Ap     2.536400   156Ap     2.556582  
     157Ap     2.569068    71App    2.584768   158Ap     2.613132  
     159Ap     2.639843   160Ap     2.675967    72App    2.702921  
     161Ap     2.740402   162Ap     2.782255   163Ap     2.790842  
     164Ap     2.808427    73App    2.877150   165Ap     2.882129  
     166Ap     2.902906   167Ap     2.959861   168Ap     2.973984  
      74App    3.047197   169Ap     3.074335   170Ap     3.099207  
      75App    3.181706    76App    3.189863   171Ap     3.206362  
      77App    3.208917    78App    3.234098    79App    3.270093  
      80App    3.311450   172Ap     3.336677   173Ap     3.354157  
     174Ap     3.366034    81App    3.391403   175Ap     3.422812  
     176Ap     3.430837    82App    3.529612   177Ap     3.543206  
      83App    3.551997    84App    3.555589   178Ap     3.556933  
     179Ap     3.581340   180Ap     3.586812    85App    3.619780  
     181Ap     3.620094   182Ap     3.622144    86App    3.624072  
     183Ap     3.657506    87App    3.693458    88App    3.698379  
      89App    3.712279   184Ap     3.728221   185Ap     3.756591  
     186Ap     3.799737    90App    3.801676   187Ap     3.829299  
      91App    3.846144    92App    3.856595   188Ap     3.878483  
      93App    3.897720   189Ap     3.904565   190Ap     3.917165  
      94App    3.927444   191Ap     3.943628   192Ap     3.959442  
      95App    3.983654   193Ap     3.988566    96App    3.992498  
     194Ap     3.997740   195Ap     4.006029   196Ap     4.077092  
     197Ap     4.114342   198Ap     4.127877   199Ap     4.142738  
      97App    4.165725   200Ap     4.186299    98App    4.210195  
      99App    4.214439   100App    4.217091   201Ap     4.224173  
     202Ap     4.266585   101App    4.299434   203Ap     4.321356  
     204Ap     4.342105   205Ap     4.345515   102App    4.370868  
     206Ap     4.395831   103App    4.426693   207Ap     4.433630  
     208Ap     4.439600   209Ap     4.480128   104App    4.508173  
     210Ap     4.518763   105App    4.569731   106App    4.572682  
     211Ap     4.620125   212Ap     4.625314   107App    4.673975  
     108App    4.684498   109App    4.698092   213Ap     4.712784  
     214Ap     4.720686   215Ap     4.747981   110App    4.779252  
     111App    4.798045   216Ap     4.810360   217Ap     4.814347  
     218Ap     4.840389   219Ap     4.870657   220Ap     4.892132  
     221Ap     4.977584   222Ap     4.979047   112App    5.054652  
     223Ap     5.089984   113App    5.133861   224Ap     5.180724  
     114App    5.185053   225Ap     5.229499   115App    5.252632  
     226Ap     5.298745   227Ap     5.303937   228Ap     5.327116  
     116App    5.340975   229Ap     5.351188   230Ap     5.466545  
     117App    5.489522   231Ap     5.501311   232Ap     5.532518  
     233Ap     5.585838   234Ap     5.723095   235Ap     5.750514  
     118App    5.775403   236Ap     5.842566   237Ap     5.846832  
     238Ap     5.891557   239Ap     5.897255   119App    5.908171  
     240Ap     5.913203   241Ap     5.982729   242Ap     6.120435  
     243Ap     6.206741   120App    6.229309   244Ap     6.238893  
     245Ap     6.264949   246Ap     6.373580   247Ap     6.454286  
     248Ap     6.503674   249Ap     6.717278   121App    6.767364  
     250Ap     6.942958   251Ap     7.186128   122App    7.302915  
     252Ap     7.485518   253Ap     7.527564   123App    7.627582  
     254Ap     7.961122   255Ap     7.998875   124App   10.267871  
     256Ap    10.320072   125App   10.323497   257Ap    10.325292  
     126App   10.329081   127App   10.331933   258Ap    10.338921  
     259Ap    10.357637   260Ap    10.367647   261Ap    10.447825  
     128App   12.805120   262Ap    12.815781   129App   12.831047  
     263Ap    12.892875   264Ap    12.895892   265Ap    17.239295  
     266Ap    24.316637   267Ap    24.404968   268Ap    24.446523  
     269Ap    24.488091   270Ap    24.566628   271Ap    25.222376  
     272Ap    46.208934   130App   84.260157   273Ap    84.308919  
     274Ap    84.416553   275Ap    88.437396   276Ap   289.212344  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09275561336426

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1617857523483508
    Two-Electron Energy =                 371.0077493902472270
    Total Energy =                       -305.0927556133642611



Properties 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:    -2.0476      Y:    -0.0007      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0476      Y:    -0.0008      Z:     0.0000     Total:     2.0476

  Dipole Moment: [D]
     X:    -5.2044      Y:    -0.0019      Z:     0.0000     Total:     5.2044


*** tstop() called on g5 at Tue Nov 13 11:29:10 2018
Module time:
	user time   =     177.61 seconds =       2.96 minutes
	system time =       1.71 seconds =       0.03 minutes
	total time  =         47 seconds =       0.78 minutes
Total time:
	user time   =    9728.39 seconds =     162.14 minutes
	system time =     112.14 seconds =       1.87 minutes
	total time  =       2624 seconds =      43.73 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:29:10 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927556133642611 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264870118991817 [Eh]
	 Opposite-Spin Energy      =      -1.0114573942226486 [Eh]
	 Correlation Energy        =      -1.3379444061218302 [Eh]
	 Total Energy              =    -306.4307000194860962 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088290039663939 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2137488730671782 [Eh]
	 SCS Correlation Energy    =      -1.3225778770335721 [Eh]
	 SCS Total Energy          =    -306.4153334903978134 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:29:15 2018
Module time:
	user time   =      16.83 seconds =       0.28 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    9745.22 seconds =     162.42 minutes
	system time =     112.67 seconds =       1.88 minutes
	total time  =       2629 seconds =      43.82 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43070001948610)

   ==> 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 Nov 13 11:29:15 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.072926000000     2.944486372867     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13580  B =      0.00501  C =      0.00483 [cm^-1]
  Rotational constants: A =   4071.22489  B =    150.26075  C =    144.91232 [MHz]
  Nuclear repulsion =  390.710123011472206

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9341869976E-07.
  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:    30.54743341602378    3.05474e+01   1.75021e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    27,   11 ]

   @DF-RHF iter   1:  -373.82474727967201   -4.04372e+02   7.52142e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -60.76027069227433    3.13064e+02   1.00037e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -581.77370639110040   -5.21013e+02   3.66395e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -459.65384263399676    1.22120e+02   7.27367e-02 DIIS
   @DF-RHF iter   5:  -597.98730019992831   -1.38333e+02   1.57669e-02 DIIS
   @DF-RHF iter   6:  -600.53173534472103   -2.54444e+00   9.35039e-03 DIIS
   @DF-RHF iter   7:  -601.63364491343907   -1.10191e+00   2.41785e-03 SOSCF, nmicro = 13
   @DF-RHF iter   8:  -601.71525964993577   -8.16147e-02   1.43621e-04 SOSCF, nmicro = 12
   @DF-RHF iter   9:  -601.71613901118872   -8.79361e-04   2.83207e-06 SOSCF, nmicro = 12
   @DF-RHF iter  10:  -601.71613914175407   -1.30565e-07   2.82036e-10 SOSCF, nmicro = 11
   @DF-RHF iter  11:  -601.71613914175407    0.00000e+00   4.86376e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.180567     2Ap   -11.010385     3Ap   -10.993237  
       4Ap   -10.987042     5Ap   -10.964774     6Ap   -10.952463  
       7Ap   -10.944308     8Ap    -7.352719     1App   -5.201042  
       9Ap    -5.201022    10Ap    -5.200529    11Ap    -1.895177  
       2App   -1.895174     3App   -1.894588    12Ap    -1.894578  
      13Ap    -1.894382    14Ap    -1.000095    15Ap    -0.854340  
      16Ap    -0.737869    17Ap    -0.698560    18Ap    -0.548623  
      19Ap    -0.524615    20Ap    -0.495073    21Ap    -0.417233  
      22Ap    -0.362270    23Ap    -0.353808    24Ap    -0.313486  
      25Ap    -0.288155     4App   -0.246660    26Ap    -0.236461  
      27Ap    -0.226369     5App   -0.166231    28Ap    -0.094956  
       6App   -0.079101    29Ap    -0.015108     7App   -0.014775  
      30Ap    -0.002833     8App    0.009894  

    Virtual:                                                              

      31Ap     0.243664    32Ap     0.254958    33Ap     0.259062  
       9App    0.269839    34Ap     0.270321    35Ap     0.287972  
      36Ap     0.304733    37Ap     0.332296    38Ap     0.354069  
      39Ap     0.365294    10App    0.367639    11App    0.376071  
      40Ap     0.395231    12App    0.399567    41Ap     0.402830  
      13App    0.407929    42Ap     0.413440    14App    0.430060  
      43Ap     0.431825    15App    0.451179    44Ap     0.454661  
      45Ap     0.469145    46Ap     0.473059    47Ap     0.479951  
      16App    0.487327    48Ap     0.488502    49Ap     0.500396  
      50Ap     0.503082    51Ap     0.507640    17App    0.515209  
      18App    0.518970    52Ap     0.529037    53Ap     0.533076  
      54Ap     0.542162    55Ap     0.554132    56Ap     0.565151  
      19App    0.566493    57Ap     0.580184    58Ap     0.586719  
      59Ap     0.609597    60Ap     0.618770    20App    0.621330  
      21App    0.628269    61Ap     0.631446    22App    0.637160  
      23App    0.643092    62Ap     0.649556    24App    0.654831  
      63Ap     0.656340    64Ap     0.666473    65Ap     0.680207  
      25App    0.681727    26App    0.691239    66Ap     0.698471  
      27App    0.706303    67Ap     0.709822    28App    0.715768  
      68Ap     0.720852    69Ap     0.731853    70Ap     0.743178  
      71Ap     0.749471    29App    0.749940    72Ap     0.762105  
      73Ap     0.767485    74Ap     0.780672    75Ap     0.788217  
      76Ap     0.792430    30App    0.793146    31App    0.796276  
      77Ap     0.797340    78Ap     0.812161    79Ap     0.819615  
      80Ap     0.823060    32App    0.823779    81Ap     0.828731  
      82Ap     0.835245    33App    0.837342    34App    0.839703  
      83Ap     0.856594    84Ap     0.871102    35App    0.883291  
      85Ap     0.890679    36App    0.906455    86Ap     0.908198  
      37App    0.934255    87Ap     0.942442    38App    0.952930  
      88Ap     0.957784    89Ap     0.981419    90Ap     0.994411  
      39App    1.003840    91Ap     1.008207    92Ap     1.017209  
      93Ap     1.021080    94Ap     1.034528    95Ap     1.038967  
      40App    1.061030    96Ap     1.066119    41App    1.070354  
      42App    1.072032    97Ap     1.080851    98Ap     1.087436  
      99Ap     1.098688   100Ap     1.105788   101Ap     1.123774  
     102Ap     1.124698    43App    1.132164   103Ap     1.142221  
     104Ap     1.151984   105Ap     1.165516    44App    1.179596  
     106Ap     1.184562   107Ap     1.211906   108Ap     1.224112  
     109Ap     1.231402    45App    1.234816   110Ap     1.236045  
     111Ap     1.243788   112Ap     1.298687   113Ap     1.311100  
      46App    1.319561   114Ap     1.325180    47App    1.332595  
     115Ap     1.359189    48App    1.371260   116Ap     1.379347  
     117Ap     1.390883   118Ap     1.395625    49App    1.398587  
     119Ap     1.426210    50App    1.443516    51App    1.489968  
     120Ap     1.496740    52App    1.496775    53App    1.502031  
      54App    1.511936   121Ap     1.515238    55App    1.523904  
     122Ap     1.542418    56App    1.551111   123Ap     1.563147  
     124Ap     1.580319   125Ap     1.588493   126Ap     1.614299  
      57App    1.614801    58App    1.640453   127Ap     1.661384  
     128Ap     1.676926   129Ap     1.679503   130Ap     1.704783  
     131Ap     1.711684    59App    1.743714    60App    1.803246  
     132Ap     1.808178    61App    1.823517   133Ap     1.832694  
     134Ap     1.866208    62App    1.874776   135Ap     1.880660  
     136Ap     1.888330   137Ap     1.895690   138Ap     1.908391  
      63App    1.924478   139Ap     1.937966   140Ap     1.959131  
     141Ap     1.973789   142Ap     2.006283   143Ap     2.056569  
      64App    2.077107   144Ap     2.081371   145Ap     2.088712  
      65App    2.092239    66App    2.114778    67App    2.147272  
     146Ap     2.156115   147Ap     2.171122    68App    2.178607  
     148Ap     2.202400   149Ap     2.232618   150Ap     2.252463  
     151Ap     2.264559   152Ap     2.279725    69App    2.285020  
     153Ap     2.317366    70App    2.325277   154Ap     2.340186  
     155Ap     2.346248   156Ap     2.386366   157Ap     2.427049  
      71App    2.428170   158Ap     2.439401    72App    2.444081  
     159Ap     2.478851   160Ap     2.534009   161Ap     2.595331  
      73App    2.600320   162Ap     2.627553   163Ap     2.661187  
      74App    2.684816   164Ap     2.702671   165Ap     2.728103  
     166Ap     2.761861    75App    2.800216   167Ap     2.834728  
     168Ap     2.876733   169Ap     2.888860   170Ap     2.901836  
      76App    2.970439   171Ap     2.974672   172Ap     2.996026  
     173Ap     3.052447   174Ap     3.078883    77App    3.140422  
     175Ap     3.168066   176Ap     3.193250    78App    3.275236  
      79App    3.282096   177Ap     3.301140    80App    3.302025  
      81App    3.325497    82App    3.363260    83App    3.406286  
     178Ap     3.430101   179Ap     3.443411   180Ap     3.455391  
      84App    3.489500   181Ap     3.515338   182Ap     3.526470  
      85App    3.620642   183Ap     3.635650    86App    3.643081  
     184Ap     3.648951    87App    3.651127   185Ap     3.676330  
     186Ap     3.680688   187Ap     3.710822   188Ap     3.715620  
      88App    3.717531    89App    3.718387   189Ap     3.749461  
      90App    3.783089    91App    3.791662    92App    3.806488  
     190Ap     3.821634   191Ap     3.849197    93App    3.861727  
     192Ap     3.864128    94App    3.870020    95App    3.874783  
     193Ap     3.884499   194Ap     3.887551    96App    3.895420  
     195Ap     3.907410   196Ap     3.924890   197Ap     3.937265  
      97App    3.939545    98App    3.951147   198Ap     3.971386  
      99App    3.991904   199Ap     3.999715   200Ap     4.010335  
     100App    4.022675   201Ap     4.036673   202Ap     4.059672  
     101App    4.080525   203Ap     4.081111   102App    4.087843  
     204Ap     4.094158   205Ap     4.100352   206Ap     4.174890  
     207Ap     4.209160   208Ap     4.223321   209Ap     4.247266  
     103App    4.259685   210Ap     4.279702   104App    4.302751  
     105App    4.307117   106App    4.311634   211Ap     4.317568  
     212Ap     4.355647   107App    4.393327   213Ap     4.416017  
     214Ap     4.438851   215Ap     4.445578   108App    4.465828  
     216Ap     4.496401   109App    4.515043   217Ap     4.534630  
     218Ap     4.572823   110App    4.600839   219Ap     4.610010  
     111App    4.659785   112App    4.672952   220Ap     4.713777  
     221Ap     4.722127   113App    4.766431   114App    4.776913  
     115App    4.793024   222Ap     4.805453   223Ap     4.814745  
     224Ap     4.841543   116App    4.873676   117App    4.890999  
     225Ap     4.899837   226Ap     4.905679   227Ap     4.930079  
     228Ap     4.963948   229Ap     4.990056   230Ap     5.069945  
     231Ap     5.077259   118App    5.148074   232Ap     5.177256  
     233Ap     5.180969   119App    5.223402   234Ap     5.275972  
     120App    5.278597   235Ap     5.323316   121App    5.345127  
     236Ap     5.389332   237Ap     5.397948   238Ap     5.426024  
     122App    5.435268   239Ap     5.445438   240Ap     5.561944  
     123App    5.584328   241Ap     5.604224   242Ap     5.627837  
     243Ap     5.678314   244Ap     5.816478   245Ap     5.845858  
     124App    5.867433   246Ap     5.931013   247Ap     5.942055  
     248Ap     5.984496   249Ap     5.996942   250Ap     6.012597  
     125App    6.015775   251Ap     6.077946   252Ap     6.220481  
     253Ap     6.301204   254Ap     6.336539   126App    6.336779  
     255Ap     6.358281   256Ap     6.467340   257Ap     6.549523  
     258Ap     6.600041   259Ap     6.813711   127App    6.873164  
     260Ap     7.038300   261Ap     7.290424   128App    7.411301  
     262Ap     7.594033   263Ap     7.630129   129App    7.735646  
     264Ap     8.070194   265Ap     8.108495   266Ap    24.408817  
     267Ap    24.498176   268Ap    24.540568   269Ap    24.584280  
     270Ap    24.660999   271Ap    25.316160   130App   35.612619  
     272Ap    35.654096   273Ap    35.746085   274Ap    43.944545  
     275Ap    46.316159   276Ap   119.085886  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.71613914175407

   => Energetics <=

    Nuclear Repulsion Energy =            390.7101230114722057
    One-Electron Energy =               -1732.5950928008314804
    Two-Electron Energy =                 740.1688306476052048
    Total Energy =                       -601.7161391417540699



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   192.4178      Y:   139.1068      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -201.8863      Y:  -144.9349      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.4685      Y:    -5.8281      Z:     0.0000     Total:    11.1184

  Dipole Moment: [D]
     X:   -24.0664      Y:   -14.8135      Z:     0.0000     Total:    28.2601


*** tstop() called on g5 at Tue Nov 13 11:30:24 2018
Module time:
	user time   =     258.95 seconds =       4.32 minutes
	system time =       3.26 seconds =       0.05 minutes
	total time  =         69 seconds =       1.15 minutes
Total time:
	user time   =   10004.20 seconds =     166.74 minutes
	system time =     115.93 seconds =       1.93 minutes
	total time  =       2698 seconds =      44.97 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:30:24 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.7161391417540699 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5423895378232937 [Eh]
	 Opposite-Spin Energy      =      -1.3980592859627221 [Eh]
	 Correlation Energy        =      -1.9404488237860158 [Eh]
	 Total Energy              =    -603.6565879655400977 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1807965126077646 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6776711431552664 [Eh]
	 SCS Correlation Energy    =      -1.8584676557630311 [Eh]
	 SCS Total Energy          =    -603.5746067975170490 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:30:30 2018
Module time:
	user time   =      20.50 seconds =       0.34 minutes
	system time =       0.68 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =   10024.71 seconds =     167.08 minutes
	system time =     116.61 seconds =       1.94 minutes
	total time  =       2704 seconds =      45.07 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.65658796554010)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.768371341547        0.000000000000        0.000000000000
        2     -603.656587965540       70.145130386677       70.145130386677

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    70.145130
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 Nov 13 11:30:30 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.122926000000     3.031088913246     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13493  B =      0.00484  C =      0.00468 [cm^-1]
  Rotational constants: A =   4045.09887  B =    145.21456  C =    140.18218 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9437218689E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.92181692190144    3.52922e+02   1.74322e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -29.01383884487435   -3.81936e+02   4.54207e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.74604776520451   -2.23732e+02   5.74704e-02 DIIS
   @DF-RHF iter   3:  -266.80028048392853   -1.40542e+01   5.15678e-02 DIIS
   @DF-RHF iter   4:  -269.28879954205928   -2.48852e+00   5.04300e-02 DIIS
   @DF-RHF iter   5:  -271.37709295287760   -2.08829e+00   5.07081e-02 DIIS
   @DF-RHF iter   6:  -271.32257008393748    5.45229e-02   5.07042e-02 DIIS
   @DF-RHF iter   7:  -289.30639871191545   -1.79838e+01   3.16437e-02 DIIS
   @DF-RHF iter   8:  -292.35869658875021   -3.05230e+00   2.30235e-02 DIIS
   @DF-RHF iter   9:  -295.66887154375263   -3.31017e+00   1.08174e-02 DIIS
   @DF-RHF iter  10:  -296.69082747025953   -1.02196e+00   2.56592e-03 DIIS
   @DF-RHF iter  11:  -296.73921750370994   -4.83900e-02   6.59693e-04 SOSCF, nmicro = 8
   @DF-RHF iter  12:  -296.74356988483521   -4.35238e-03   1.61729e-05 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358580085277   -1.59160e-05   9.47826e-08 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358580145139   -5.98618e-10   4.02610e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464625     2Ap    -5.312811     3Ap    -5.312809  
       1App   -5.312808     4Ap    -2.006711     5Ap    -2.006711  
       2App   -2.006707     6Ap    -2.006702     3App   -2.006702  
       7Ap    -0.607691     4App   -0.126091     8Ap    -0.126073  
       9Ap    -0.126042  

    Virtual:                                                              

      10Ap     0.113161    11Ap     0.140764    12Ap     0.155864  
      13Ap     0.171909    14Ap     0.175950     5App    0.184076  
      15Ap     0.194994    16Ap     0.202059     6App    0.217025  
      17Ap     0.217186    18Ap     0.247138    19Ap     0.249324  
       7App    0.253795    20Ap     0.267029     8App    0.278716  
      21Ap     0.284765    22Ap     0.288730    23Ap     0.295695  
      24Ap     0.307434    25Ap     0.324228     9App    0.326892  
      26Ap     0.338227    10App    0.345455    27Ap     0.347954  
      28Ap     0.353782    11App    0.359609    29Ap     0.363287  
      30Ap     0.367950    12App    0.374194    31Ap     0.378232  
      32Ap     0.392567    13App    0.399610    33Ap     0.401580  
      34Ap     0.406222    35Ap     0.411723    36Ap     0.424985  
      14App    0.429351    37Ap     0.443759    15App    0.449916  
      38Ap     0.470666    16App    0.471895    39Ap     0.479273  
      17App    0.484527    40Ap     0.497960    41Ap     0.508894  
      42Ap     0.519560    18App    0.519920    43Ap     0.527284  
      44Ap     0.537272    19App    0.538419    20App    0.543431  
      45Ap     0.556392    46Ap     0.559907    47Ap     0.575020  
      21App    0.576183    48Ap     0.582743    49Ap     0.598182  
      50Ap     0.606985    51Ap     0.614759    52Ap     0.618245  
      22App    0.620524    23App    0.623428    53Ap     0.627829  
      54Ap     0.640530    55Ap     0.643610    24App    0.644607  
      56Ap     0.650940    25App    0.651031    57Ap     0.659128  
      58Ap     0.679654    59Ap     0.686251    26App    0.689021  
      60Ap     0.690972    27App    0.696414    61Ap     0.703073  
      62Ap     0.713932    28App    0.716287    63Ap     0.725831  
      29App    0.730715    64Ap     0.735354    30App    0.745764  
      65Ap     0.750215    66Ap     0.762667    31App    0.783335  
      67Ap     0.786105    68Ap     0.793372    32App    0.801727  
      33App    0.830677    69Ap     0.836412    70Ap     0.838930  
      71Ap     0.844196    34App    0.852196    72Ap     0.866690  
      35App    0.869914    73Ap     0.885045    74Ap     0.890506  
      36App    0.897145    75Ap     0.897160    76Ap     0.918116  
      77Ap     0.930001    78Ap     0.940265    37App    0.962368  
      79Ap     0.977411    80Ap     1.016295    38App    1.021660  
      81Ap     1.022863    82Ap     1.026501    83Ap     1.041778  
      84Ap     1.055232    85Ap     1.085704    86Ap     1.096947  
      87Ap     1.114321    88Ap     1.125215    89Ap     1.166470  
      90Ap     1.174682    39App    1.183236    40App    1.192330  
      91Ap     1.193092    92Ap     1.210364    93Ap     1.243439  
      41App    1.261122    94Ap     1.275979    95Ap     1.287278  
      96Ap     1.302967    42App    1.314823    43App    1.343262  
      97Ap     1.355659    44App    1.388285    45App    1.393973  
      98Ap     1.394208    99Ap     1.394466    46App    1.400968  
     100Ap     1.414753    47App    1.424720   101Ap     1.428297  
      48App    1.437619   102Ap     1.444944    49App    1.451278  
     103Ap     1.464066    50App    1.464343   104Ap     1.476634  
      51App    1.488257   105Ap     1.506635   106Ap     1.523659  
      52App    1.524740   107Ap     1.549389   108Ap     1.573778  
     109Ap     1.583580   110Ap     1.616009    53App    1.619726  
      54App    1.642338   111Ap     1.642446   112Ap     1.663346  
      55App    1.670203   113Ap     1.679753   114Ap     1.694250  
      56App    1.702861    57App    1.708485   115Ap     1.710629  
      58App    1.712268   116Ap     1.720782   117Ap     1.741866  
     118Ap     1.763120   119Ap     1.801736   120Ap     1.832018  
     121Ap     1.839649   122Ap     1.859702   123Ap     1.922681  
      59App    1.925363    60App    1.952881   124Ap     1.965869  
      61App    1.974803   125Ap     1.986099    62App    2.003224  
     126Ap     2.015907    63App    2.034417   127Ap     2.035483  
     128Ap     2.047357    64App    2.066785   129Ap     2.095724  
     130Ap     2.116115   131Ap     2.147504    65App    2.155235  
     132Ap     2.156879   133Ap     2.159824   134Ap     2.167562  
     135Ap     2.211927    66App    2.261454   136Ap     2.287140  
     137Ap     2.290492   138Ap     2.320066   139Ap     2.362061  
     140Ap     2.398368   141Ap     2.416550    67App    2.418621  
     142Ap     2.419687   143Ap     2.435993   144Ap     2.471175  
     145Ap     2.524257   146Ap     2.602246   147Ap     2.672352  
     148Ap     2.696729   149Ap     2.713351    68App    2.803533  
     150Ap     2.832390   151Ap     2.856460   152Ap     2.880846  
     153Ap     2.933246   154Ap     3.011429    69App    3.066331  
     155Ap     3.223199   156Ap     3.300522    70App    3.435978  
     157Ap     3.543479    71App    3.559658   158Ap     3.559712  
      72App    3.580500   159Ap     3.585812   160Ap     3.627933  
      73App    3.670848    74App    3.683104    75App    3.705452  
      76App    3.716774    77App    3.749699   161Ap     3.751672  
     162Ap     3.752203    78App    3.755536    79App    3.760329  
     163Ap     3.769461    80App    3.796417   164Ap     3.799299  
     165Ap     3.808789   166Ap     3.830053   167Ap     3.840351  
      81App    3.852030   168Ap     3.882805   169Ap     3.984798  
     170Ap     4.014565    82App    4.053499    83App    4.137488  
     171Ap     4.139936   172Ap     4.161353    84App    4.181845  
      85App    4.197071   173Ap     4.199523   174Ap     4.218879  
     175Ap     4.221663   176Ap     4.228389    86App    4.244232  
     177Ap     4.247751   178Ap     4.256443    87App    4.292683  
      88App    4.329840   179Ap     4.336306    89App    4.358883  
     180Ap     4.359949    90App    4.368326    91App    4.374059  
      92App    4.379108   181Ap     4.383173   182Ap     4.391536  
      93App    4.421499   183Ap     4.429580   184Ap     4.475027  
     185Ap     4.512886   186Ap     4.564788   187Ap     4.625434  
     188Ap     4.650615   189Ap     4.672247   190Ap     4.689164  
     191Ap     4.708470   192Ap     4.713033    94App    4.713566  
      95App    4.749007   193Ap     4.749980   194Ap     4.774450  
      96App    4.789174   195Ap     4.798715    97App    4.800398  
      98App    4.805125   196Ap     4.812133    99App    4.821526  
     100App    4.835049   197Ap     4.839920   101App    4.840705  
     198Ap     4.843604   102App    4.860901   199Ap     4.902978  
     200Ap     4.918857   201Ap     4.945552   103App    4.949275  
     104App    4.963233   202Ap     5.003606   203Ap     5.019430  
     204Ap     5.025987   105App    5.033765   205Ap     5.062689  
     106App    5.067068   206Ap     5.068328   207Ap     5.079255  
     107App    5.108320   208Ap     5.131713   108App    5.147549  
     209Ap     5.152304   109App    5.160177   210Ap     5.173251  
     110App    5.202659   211Ap     5.203166   111App    5.216951  
     212Ap     5.277227   213Ap     5.314486   214Ap     5.360962  
     112App    5.369342   113App    5.399310   114App    5.489618  
     115App    5.505788   215Ap     5.527464   116App    5.533208  
     216Ap     5.602547   217Ap     5.608613   218Ap     5.642986  
     117App    5.784159   219Ap     5.797812   118App    5.801135  
     220Ap     5.857226   221Ap     5.895567   119App    5.913161  
     222Ap     5.983210   120App    6.003465   121App    6.031824  
     122App    6.117107   223Ap     6.130858   224Ap     6.153106  
     225Ap     6.221580   226Ap     6.329044   227Ap     6.335951  
     123App    6.371866   228Ap     6.451398   229Ap     6.474647  
     230Ap     6.534373   231Ap     6.569367   232Ap     6.627456  
     124App    6.629189   233Ap     6.794045   234Ap     6.848466  
     235Ap     6.986632   125App    7.023599   236Ap     7.116841  
     237Ap     7.182073   238Ap     7.197835   239Ap     7.246036  
     240Ap     7.313684   241Ap     7.386797   242Ap     7.580470  
     243Ap     7.652438   126App    7.763706   244Ap     7.784056  
     245Ap     7.813127   246Ap     7.863238   247Ap     7.864224  
     248Ap     7.999352   249Ap     8.073991   250Ap     8.223486  
     251Ap     8.279739   252Ap     8.325830   253Ap     8.509971  
     127App    9.371975   254Ap     9.718274   128App    9.779228  
     255Ap     9.916146   256Ap     9.984851   129App   10.067767  
     257Ap    10.491473   258Ap    10.722735   259Ap    10.926420  
     260Ap    11.034463   261Ap    11.052410   262Ap    11.103193  
     263Ap    11.531808   264Ap    12.042333   265Ap    19.770064  
     130App   35.500292   266Ap    35.536229   267Ap    35.622487  
     268Ap    43.822359   269Ap    66.773547   270Ap    66.867894  
     271Ap    66.901457   272Ap    66.995713   273Ap    67.044672  
     274Ap    67.741756   275Ap   118.971194   276Ap   127.385863  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358580145139

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6422026163402279
    Two-Electron Energy =                 227.8986168148888396
    Total Energy =                       -296.7435858014513883



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   194.7800      Y:   143.1982      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -202.5717      Y:  -148.9258      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.7917      Y:    -5.7276      Z:     0.0000     Total:     9.6704

  Dipole Moment: [D]
     X:   -19.8045      Y:   -14.5582      Z:     0.0000     Total:    24.5797


*** tstop() called on g5 at Tue Nov 13 11:31:16 2018
Module time:
	user time   =     156.05 seconds =       2.60 minutes
	system time =       1.11 seconds =       0.02 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =   10181.41 seconds =     169.69 minutes
	system time =     117.74 seconds =       1.96 minutes
	total time  =       2750 seconds =      45.83 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:31:16 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435858014513883 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2121605207437830 [Eh]
	 Opposite-Spin Energy      =      -0.3816623311142821 [Eh]
	 Correlation Energy        =      -0.5938228518580650 [Eh]
	 Total Energy              =    -297.3374086533094669 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707201735812610 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4579947973371385 [Eh]
	 SCS Correlation Energy    =      -0.5287149709183995 [Eh]
	 SCS Total Energy          =    -297.2723007723697606 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:31:21 2018
Module time:
	user time   =      14.36 seconds =       0.24 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =   10195.77 seconds =     169.93 minutes
	system time =     118.18 seconds =       1.97 minutes
	total time  =       2755 seconds =      45.92 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33740865330947)

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


*** tstart() called on g5
*** at Tue Nov 13 11:31:21 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           4.122926000000     3.031088913246     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13493  B =      0.00484  C =      0.00468 [cm^-1]
  Rotational constants: A =   4045.09887  B =    145.21456  C =    140.18218 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9437218689E-07.
  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:  -311.02806411345250   -3.11028e+02   3.01875e-02 
   @DF-RHF iter   1:  -304.81950479198946    6.20856e+00   4.28878e-03 
   @DF-RHF iter   2:  -305.00199774738297   -1.82493e-01   2.93552e-03 DIIS
   @DF-RHF iter   3:  -305.08295215193971   -8.09544e-02   8.17581e-04 DIIS
   @DF-RHF iter   4:  -305.09190110084506   -8.94895e-03   2.04151e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09275921517593   -8.58114e-04   1.05512e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09275923643429   -2.12584e-08   1.05457e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09275923643412    1.70530e-13   3.74883e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287454     2Ap   -11.110302     3Ap   -11.081257  
       4Ap   -11.081248     5Ap   -11.054642     6Ap   -11.044648  
       7Ap   -11.044613     8Ap    -1.106106     9Ap    -0.946691  
      10Ap    -0.830865    11Ap    -0.792808    12Ap    -0.642710  
      13Ap    -0.617757    14Ap    -0.509109    15Ap    -0.456942  
      16Ap    -0.448986    17Ap    -0.405662    18Ap    -0.387085  
       1App   -0.344190    19Ap    -0.333969    20Ap    -0.323031  
       2App   -0.265621    21Ap    -0.196979     3App   -0.170984  
       4App   -0.089538  

    Virtual:                                                              

      22Ap     0.114680    23Ap     0.136559     5App    0.140212  
      24Ap     0.183921    25Ap     0.191812    26Ap     0.200048  
      27Ap     0.215969    28Ap     0.229730    29Ap     0.254647  
      30Ap     0.263288    31Ap     0.271471     6App    0.273088  
       7App    0.278048    32Ap     0.286056    33Ap     0.301482  
       8App    0.302524    34Ap     0.305949     9App    0.311623  
      10App    0.313964    35Ap     0.321449    36Ap     0.328588  
      11App    0.332942    12App    0.342789    37Ap     0.348165  
      38Ap     0.362630    39Ap     0.368923    13App    0.374859  
      40Ap     0.394749    41Ap     0.400054    42Ap     0.415315  
      43Ap     0.420144    14App    0.425384    44Ap     0.433066  
      15App    0.436370    45Ap     0.440441    46Ap     0.451470  
      47Ap     0.461534    16App    0.468670    48Ap     0.472096  
      49Ap     0.490183    50Ap     0.497269    51Ap     0.500381  
      52Ap     0.506294    53Ap     0.527410    17App    0.542202  
      54Ap     0.543085    55Ap     0.544385    18App    0.545851  
      19App    0.559148    20App    0.566501    56Ap     0.568216  
      57Ap     0.576502    21App    0.578145    22App    0.586914  
      58Ap     0.587956    23App    0.598543    59Ap     0.599851  
      60Ap     0.609498    24App    0.623401    61Ap     0.632650  
      62Ap     0.638106    63Ap     0.647924    25App    0.648752  
      64Ap     0.659184    65Ap     0.672932    66Ap     0.676649  
      67Ap     0.694971    68Ap     0.697933    26App    0.701563  
      69Ap     0.706614    70Ap     0.712166    27App    0.716422  
      71Ap     0.728310    72Ap     0.735320    73Ap     0.741422  
      74Ap     0.748217    28App    0.749737    29App    0.766348  
      75Ap     0.769806    76Ap     0.795240    30App    0.797480  
      31App    0.807902    77Ap     0.813755    32App    0.818045  
      78Ap     0.829984    33App    0.832108    79Ap     0.843727  
      34App    0.845940    80Ap     0.848556    35App    0.870453  
      81Ap     0.871458    36App    0.902371    82Ap     0.907066  
      83Ap     0.909257    84Ap     0.917470    85Ap     0.931296  
      86Ap     0.931951    87Ap     0.947453    88Ap     0.960640  
      37App    0.966424    89Ap     0.971875    38App    0.979189  
      39App    0.980968    90Ap     0.982644    91Ap     0.993734  
      92Ap     1.010807    93Ap     1.017754    94Ap     1.025735  
      95Ap     1.037347    40App    1.042473    96Ap     1.048147  
      97Ap     1.053584    98Ap     1.067075    99Ap     1.084163  
      41App    1.089312   100Ap     1.101049   101Ap     1.123355  
     102Ap     1.131444   103Ap     1.141134    42App    1.141171  
     104Ap     1.143426   105Ap     1.168154   106Ap     1.203879  
     107Ap     1.219834    43App    1.232632    44App    1.243869  
     108Ap     1.270133    45App    1.272781   109Ap     1.289454  
     110Ap     1.298865   111Ap     1.301923    46App    1.306163  
     112Ap     1.334107    47App    1.340100    48App    1.404172  
     113Ap     1.410957    49App    1.420525   114Ap     1.421996  
      50App    1.431710   115Ap     1.487008   116Ap     1.501861  
      51App    1.518520    52App    1.543350   117Ap     1.561493  
     118Ap     1.575955   119Ap     1.589867   120Ap     1.594606  
     121Ap     1.612376    53App    1.650353    54App    1.715583  
     122Ap     1.717842   123Ap     1.728190    55App    1.779174  
     124Ap     1.779336   125Ap     1.795847   126Ap     1.809205  
     127Ap     1.815347    56App    1.829403   128Ap     1.842020  
     129Ap     1.862868   130Ap     1.868150   131Ap     1.909888  
     132Ap     1.978853    57App    1.984164    58App    1.990277  
     133Ap     1.995166    59App    2.021282   134Ap     2.065374  
      60App    2.084283   135Ap     2.095140    61App    2.095280  
     136Ap     2.101318    62App    2.114765    63App    2.122936  
     137Ap     2.124091   138Ap     2.139883   139Ap     2.147154  
     140Ap     2.163094   141Ap     2.186363    64App    2.192727  
     142Ap     2.213112   143Ap     2.220039   144Ap     2.232556  
      65App    2.234447   145Ap     2.249811   146Ap     2.269387  
     147Ap     2.298259    66App    2.334291   148Ap     2.339754  
     149Ap     2.343886    67App    2.346889   150Ap     2.384662  
      68App    2.431619   151Ap     2.435935   152Ap     2.443720  
      69App    2.445622   153Ap     2.489300    70App    2.511175  
     154Ap     2.523673   155Ap     2.532687   156Ap     2.550678  
     157Ap     2.569298    71App    2.584527   158Ap     2.612051  
     159Ap     2.638730   160Ap     2.672785    72App    2.702721  
     161Ap     2.738856   162Ap     2.781337   163Ap     2.789877  
     164Ap     2.807509    73App    2.876785   165Ap     2.881243  
     166Ap     2.902546   167Ap     2.959091   168Ap     2.973822  
      74App    3.047061   169Ap     3.069873   170Ap     3.099013  
      75App    3.181700    76App    3.189782   171Ap     3.203319  
      77App    3.208778    78App    3.234077    79App    3.270062  
      80App    3.311334   172Ap     3.334863   173Ap     3.354151  
     174Ap     3.365715    81App    3.391317   175Ap     3.423061  
     176Ap     3.430514    82App    3.529552   177Ap     3.541508  
      83App    3.551860    84App    3.555719   178Ap     3.555974  
     179Ap     3.580309   180Ap     3.586477    85App    3.619672  
     181Ap     3.620009   182Ap     3.621925    86App    3.623995  
     183Ap     3.657268    87App    3.693278    88App    3.697773  
      89App    3.712082   184Ap     3.727705   185Ap     3.756204  
     186Ap     3.798808    90App    3.801656   187Ap     3.828538  
      91App    3.846074    92App    3.856518   188Ap     3.878473  
      93App    3.897465   189Ap     3.903879   190Ap     3.916875  
      94App    3.927338   191Ap     3.943178   192Ap     3.958631  
      95App    3.983533   193Ap     3.988276    96App    3.992125  
     194Ap     3.997298   195Ap     4.005701   196Ap     4.076878  
     197Ap     4.114272   198Ap     4.127676   199Ap     4.143088  
      97App    4.165704   200Ap     4.186252    98App    4.210155  
      99App    4.214376   100App    4.216980   201Ap     4.224402  
     202Ap     4.266556   101App    4.299175   203Ap     4.320261  
     204Ap     4.341937   205Ap     4.345421   102App    4.370675  
     206Ap     4.394958   207Ap     4.419941   103App    4.426480  
     208Ap     4.439627   209Ap     4.478996   104App    4.508012  
     210Ap     4.518490   105App    4.569644   106App    4.572493  
     211Ap     4.619796   212Ap     4.624753   107App    4.673922  
     108App    4.684417   109App    4.698047   213Ap     4.712428  
     214Ap     4.720078   215Ap     4.747794   110App    4.779012  
     111App    4.797944   216Ap     4.810201   217Ap     4.814043  
     218Ap     4.840343   219Ap     4.870018   220Ap     4.892344  
     221Ap     4.977439   222Ap     4.978480   112App    5.054614  
     223Ap     5.090027   113App    5.133864   224Ap     5.180405  
     114App    5.184990   225Ap     5.228722   115App    5.252612  
     226Ap     5.298631   227Ap     5.303515   228Ap     5.324717  
     116App    5.340981   229Ap     5.350171   230Ap     5.466252  
     117App    5.489487   231Ap     5.501025   232Ap     5.531193  
     233Ap     5.585732   234Ap     5.722853   235Ap     5.750152  
     118App    5.775384   236Ap     5.842423   237Ap     5.846632  
     238Ap     5.891430   239Ap     5.897186   119App    5.908161  
     240Ap     5.913215   241Ap     5.982351   242Ap     6.120129  
     243Ap     6.206478   120App    6.229213   244Ap     6.238953  
     245Ap     6.264925   246Ap     6.373323   247Ap     6.454125  
     248Ap     6.503373   249Ap     6.716755   121App    6.767103  
     250Ap     6.942376   251Ap     7.185861   122App    7.301334  
     252Ap     7.482996   253Ap     7.526704   123App    7.627477  
     254Ap     7.958993   255Ap     7.997155   124App   10.263937  
     256Ap    10.310429   125App   10.320114   257Ap    10.321481  
     126App   10.324535   127App   10.327434   258Ap    10.332968  
     259Ap    10.352476   260Ap    10.357544   261Ap    10.428517  
     128App   12.801106   262Ap    12.810307   129App   12.824429  
     263Ap    12.882040   264Ap    12.889848   265Ap    17.225404  
     266Ap    24.315554   267Ap    24.404915   268Ap    24.446243  
     269Ap    24.487744   270Ap    24.566407   271Ap    25.222254  
     272Ap    46.208447   130App   84.256271   273Ap    84.298514  
     274Ap    84.399870   275Ap    88.421156   276Ap   289.199651  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09275923643412

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1616866292066561
    Two-Electron Energy =                 371.0076466440355603
    Total Energy =                       -305.0927592364341194



Properties 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:    -2.0477      Y:    -0.0009      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0477      Y:    -0.0009      Z:     0.0000     Total:     2.0477

  Dipole Moment: [D]
     X:    -5.2048      Y:    -0.0022      Z:     0.0000     Total:     5.2048


*** tstop() called on g5 at Tue Nov 13 11:32:09 2018
Module time:
	user time   =     178.01 seconds =       2.97 minutes
	system time =       1.74 seconds =       0.03 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =   10373.80 seconds =     172.90 minutes
	system time =     119.92 seconds =       2.00 minutes
	total time  =       2803 seconds =      46.72 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:32:09 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927592364341194 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264846867634376 [Eh]
	 Opposite-Spin Energy      =      -1.0114436072609705 [Eh]
	 Correlation Energy        =      -1.3379282940244082 [Eh]
	 Total Energy              =    -306.4306875304584992 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088282289211459 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2137323287131645 [Eh]
	 SCS Correlation Energy    =      -1.3225605576343105 [Eh]
	 SCS Total Energy          =    -306.4153197940684095 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:32:14 2018
Module time:
	user time   =      16.64 seconds =       0.28 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =   10390.45 seconds =     173.17 minutes
	system time =     120.43 seconds =       2.01 minutes
	total time  =       2808 seconds =      46.80 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43068753045850)

   ==> 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 Nov 13 11:32:14 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.122926000000     3.031088913246     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13493  B =      0.00484  C =      0.00468 [cm^-1]
  Rotational constants: A =   4045.09887  B =    145.21456  C =    140.18218 [MHz]
  Nuclear repulsion =  388.092322459480840

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9437218689E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    30.52294110211204    3.05229e+01   1.74584e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    27,   11 ]

   @DF-RHF iter   1:  -374.44719955838451   -4.04970e+02   7.48701e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -58.18453818901934    3.16263e+02   9.98371e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -582.11521394448800   -5.23931e+02   3.61113e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -454.21613828046060    1.27899e+02   7.41470e-02 DIIS
   @DF-RHF iter   5:  -597.46399919218140   -1.43248e+02   1.67807e-02 DIIS
   @DF-RHF iter   6:  -600.54442250314139   -3.08042e+00   9.28999e-03 DIIS
   @DF-RHF iter   7:  -601.61633590574604   -1.07191e+00   2.75190e-03 SOSCF, nmicro = 14
   @DF-RHF iter   8:  -601.71805493524255   -1.01719e-01   1.73561e-04 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -601.71931182012850   -1.25688e-03   3.51198e-06 SOSCF, nmicro = 12
   @DF-RHF iter  10:  -601.71931202645646   -2.06328e-07   4.80036e-10 SOSCF, nmicro = 12
   @DF-RHF iter  11:  -601.71931202645646    0.00000e+00   3.54606e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.182084     2Ap   -11.011569     3Ap   -10.994180  
       4Ap   -10.988068     5Ap   -10.965731     6Ap   -10.953484  
       7Ap   -10.945525     8Ap    -7.354834     1App   -5.203155  
       9Ap    -5.203141    10Ap    -5.202654    11Ap    -1.897281  
       2App   -1.897278     3App   -1.896705    12Ap    -1.896701  
      13Ap    -1.896506    14Ap    -1.001314    15Ap    -0.855342  
      16Ap    -0.738883    17Ap    -0.699593    18Ap    -0.549626  
      19Ap    -0.525596    20Ap    -0.497118    21Ap    -0.418204  
      22Ap    -0.363291    23Ap    -0.354850    24Ap    -0.314463  
      25Ap    -0.289180     4App   -0.247744    26Ap    -0.237463  
      27Ap    -0.227416     5App   -0.167364    28Ap    -0.095434  
       6App   -0.080089    29Ap    -0.017103     7App   -0.016772  
      30Ap    -0.006474     8App    0.008704  

    Virtual:                                                              

      31Ap     0.243657    32Ap     0.254643    33Ap     0.258939  
       9App    0.269379    34Ap     0.269816    35Ap     0.287505  
      36Ap     0.304041    37Ap     0.331641    38Ap     0.353559  
      39Ap     0.364065    10App    0.366720    11App    0.374829  
      40Ap     0.394472    12App    0.398716    41Ap     0.402201  
      13App    0.407247    42Ap     0.411648    14App    0.429078  
      43Ap     0.430530    15App    0.449692    44Ap     0.452983  
      45Ap     0.468846    46Ap     0.471032    47Ap     0.478393  
      16App    0.484912    48Ap     0.488343    49Ap     0.499634  
      50Ap     0.502392    51Ap     0.506950    17App    0.514099  
      18App    0.517881    52Ap     0.528230    53Ap     0.530749  
      54Ap     0.541353    55Ap     0.552566    56Ap     0.564139  
      19App    0.564799    57Ap     0.579323    58Ap     0.585659  
      59Ap     0.607856    60Ap     0.617327    20App    0.620609  
      21App    0.627181    61Ap     0.630437    22App    0.636310  
      23App    0.641823    62Ap     0.648039    24App    0.653751  
      63Ap     0.654538    64Ap     0.665669    65Ap     0.679192  
      25App    0.681007    26App    0.689039    66Ap     0.697310  
      27App    0.703595    67Ap     0.706463    28App    0.714470  
      68Ap     0.720282    69Ap     0.731428    70Ap     0.741813  
      71Ap     0.748279    29App    0.748889    72Ap     0.761016  
      73Ap     0.764858    74Ap     0.778509    75Ap     0.787210  
      76Ap     0.792274    30App    0.792554    77Ap     0.796057  
      31App    0.796350    78Ap     0.810844    79Ap     0.817458  
      32App    0.821816    80Ap     0.822286    81Ap     0.827172  
      82Ap     0.832781    33App    0.834747    34App    0.838824  
      83Ap     0.854702    84Ap     0.867784    35App    0.882430  
      85Ap     0.888247    86Ap     0.902116    36App    0.905484  
      37App    0.932070    87Ap     0.940158    38App    0.950309  
      88Ap     0.954374    89Ap     0.980137    90Ap     0.993337  
      39App    1.001169    91Ap     1.006190    92Ap     1.015122  
      93Ap     1.020178    94Ap     1.031689    95Ap     1.035659  
      40App    1.056900    96Ap     1.065203    41App    1.068366  
      42App    1.070430    97Ap     1.078049    98Ap     1.085578  
      99Ap     1.096432   100Ap     1.104278   101Ap     1.121353  
     102Ap     1.123418    43App    1.130984   103Ap     1.141029  
     104Ap     1.150323   105Ap     1.163052    44App    1.178641  
     106Ap     1.183173   107Ap     1.207071   108Ap     1.222246  
     109Ap     1.229716    45App    1.232844   110Ap     1.235789  
     111Ap     1.243735   112Ap     1.296765   113Ap     1.305168  
      46App    1.318717   114Ap     1.320803    47App    1.331585  
     115Ap     1.358952    48App    1.370241   116Ap     1.378738  
     117Ap     1.389686   118Ap     1.393612    49App    1.397601  
     119Ap     1.426456    50App    1.441565    51App    1.488303  
     120Ap     1.495373    52App    1.495375    53App    1.500159  
      54App    1.509557   121Ap     1.511289    55App    1.520092  
     122Ap     1.536522    56App    1.545409   123Ap     1.558554  
     124Ap     1.568790   125Ap     1.587720   126Ap     1.607304  
      57App    1.613612    58App    1.638965   127Ap     1.658759  
     128Ap     1.672612   129Ap     1.677924   130Ap     1.703314  
     131Ap     1.708748    59App    1.742663    60App    1.802978  
     132Ap     1.807228    61App    1.818939   133Ap     1.829474  
     134Ap     1.861745    62App    1.873400   135Ap     1.876527  
     136Ap     1.885450   137Ap     1.893489   138Ap     1.906432  
      63App    1.923376   139Ap     1.935637   140Ap     1.957591  
     141Ap     1.970296   142Ap     2.001556   143Ap     2.045639  
      64App    2.076003   144Ap     2.078118   145Ap     2.085345  
      65App    2.090427    66App    2.113832    67App    2.144070  
     146Ap     2.151646   147Ap     2.168843    68App    2.172189  
     148Ap     2.200264   149Ap     2.230717   150Ap     2.239079  
     151Ap     2.258149   152Ap     2.279646    69App    2.283672  
     153Ap     2.316451    70App    2.323329   154Ap     2.338781  
     155Ap     2.344725   156Ap     2.385289   157Ap     2.425057  
      71App    2.427006   158Ap     2.437485    72App    2.440687  
     159Ap     2.477208   160Ap     2.531193   161Ap     2.593301  
      73App    2.597430   162Ap     2.625946   163Ap     2.660376  
      74App    2.683539   164Ap     2.700748   165Ap     2.726539  
     166Ap     2.757750    75App    2.799031   167Ap     2.832726  
     168Ap     2.875122   169Ap     2.886854   170Ap     2.899634  
      76App    2.969094   171Ap     2.973220   172Ap     2.994686  
     173Ap     3.051110   174Ap     3.077686    77App    3.139289  
     175Ap     3.164731   176Ap     3.192039    78App    3.274213  
      79App    3.281026   177Ap     3.298592    80App    3.300876  
      81App    3.324495    82App    3.362222    83App    3.405129  
     178Ap     3.427543   179Ap     3.442344   180Ap     3.454117  
      84App    3.488308   181Ap     3.514643   182Ap     3.525237  
      85App    3.619617   183Ap     3.634259    86App    3.642019  
     184Ap     3.647460    87App    3.650199   185Ap     3.675099  
     186Ap     3.679622   187Ap     3.709825   188Ap     3.714383  
      88App    3.716400    89App    3.717335   189Ap     3.748272  
      90App    3.782046    91App    3.790435    92App    3.805562  
     190Ap     3.819650   191Ap     3.848341    93App    3.859340  
     192Ap     3.861402    94App    3.866076    95App    3.870277  
     193Ap     3.879910   194Ap     3.887058    96App    3.894275  
     195Ap     3.902907   196Ap     3.913887   197Ap     3.930579  
      97App    3.938448    98App    3.949939   198Ap     3.970375  
      99App    3.990425   199Ap     3.997017   200Ap     4.009294  
     100App    4.021508   201Ap     4.034996   202Ap     4.057660  
     101App    4.079269   203Ap     4.079647   102App    4.086363  
     204Ap     4.092113   205Ap     4.098697   206Ap     4.173247  
     207Ap     4.208255   208Ap     4.221823   209Ap     4.246917  
     103App    4.258645   210Ap     4.278722   104App    4.301743  
     105App    4.306046   106App    4.310454   211Ap     4.316843  
     212Ap     4.354749   107App    4.392005   213Ap     4.413797  
     214Ap     4.437500   215Ap     4.444195   108App    4.464602  
     216Ap     4.494034   109App    4.513921   217Ap     4.533540  
     218Ap     4.571747   110App    4.599698   219Ap     4.608854  
     111App    4.658736   112App    4.671595   220Ap     4.712227  
     221Ap     4.720472   113App    4.765373   114App    4.775822  
     115App    4.791909   222Ap     4.804043   223Ap     4.813351  
     224Ap     4.840034   116App    4.872383   117App    4.889879  
     225Ap     4.898703   226Ap     4.904303   227Ap     4.928680  
     228Ap     4.962205   229Ap     4.987878   230Ap     5.068611  
     231Ap     5.075717   118App    5.147012   232Ap     5.165234  
     233Ap     5.179962   119App    5.222461   234Ap     5.274841  
     120App    5.277512   235Ap     5.321256   121App    5.344105  
     236Ap     5.388276   237Ap     5.396481   238Ap     5.422277  
     122App    5.434227   239Ap     5.442928   240Ap     5.560587  
     123App    5.583238   241Ap     5.603003   242Ap     5.625314  
     243Ap     5.677191   244Ap     5.815251   245Ap     5.844413  
     124App    5.866421   246Ap     5.929882   247Ap     5.940839  
     248Ap     5.983452   249Ap     5.995698   250Ap     6.011493  
     125App    6.014538   251Ap     6.076487   252Ap     6.219034  
     253Ap     6.299898   126App    6.335437   254Ap     6.335506  
     255Ap     6.357277   256Ap     6.466065   257Ap     6.548356  
     258Ap     6.598630   259Ap     6.812086   127App    6.871640  
     260Ap     7.036649   261Ap     7.288919   128App    7.408341  
     262Ap     7.590339   263Ap     7.627876   129App    7.734193  
     264Ap     8.066605   265Ap     8.105304   266Ap    24.406749  
     267Ap    24.497079   268Ap    24.539243   269Ap    24.582826  
     270Ap    24.659708   271Ap    25.314990   130App   35.609998  
     272Ap    35.645942   273Ap    35.732478   274Ap    43.931994  
     275Ap    46.314109   276Ap   119.081034  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.71931202645646

   => Energetics <=

    Nuclear Repulsion Energy =            388.0923224594808403
    One-Electron Energy =               -1727.2562444061950373
    Two-Electron Energy =                 737.4446099202577898
    Total Energy =                       -601.7193120264564641



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   194.7800      Y:   143.1982      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -204.3347      Y:  -149.1595      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.5547      Y:    -5.9613      Z:     0.0000     Total:    11.2618

  Dipole Moment: [D]
     X:   -24.2855      Y:   -15.1522      Z:     0.0000     Total:    28.6247


*** tstop() called on g5 at Tue Nov 13 11:33:26 2018
Module time:
	user time   =     275.84 seconds =       4.60 minutes
	system time =       3.42 seconds =       0.06 minutes
	total time  =         72 seconds =       1.20 minutes
Total time:
	user time   =   10666.31 seconds =     177.77 minutes
	system time =     123.85 seconds =       2.06 minutes
	total time  =       2880 seconds =      48.00 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:33:26 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.7193120264564641 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5419336272718118 [Eh]
	 Opposite-Spin Energy      =      -1.3974238732842443 [Eh]
	 Correlation Energy        =      -1.9393575005560562 [Eh]
	 Total Energy              =    -603.6586695270125347 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1806445424239373 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6769086479410931 [Eh]
	 SCS Correlation Energy    =      -1.8575531903650304 [Eh]
	 SCS Total Energy          =    -603.5768652168214885 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:33:32 2018
Module time:
	user time   =      20.87 seconds =       0.35 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =   10687.18 seconds =     178.12 minutes
	system time =     124.51 seconds =       2.08 minutes
	total time  =       2886 seconds =      48.10 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.65866952701253)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.768096183768        0.000000000000        0.000000000000
        2     -603.658669527013       68.666266667272       68.666266667272

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    68.666267
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 Nov 13 11:33:32 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.172926000000     3.117691453624     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13410  B =      0.00468  C =      0.00453 [cm^-1]
  Rotational constants: A =   4020.07241  B =    140.39629  C =    135.65858 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9523218907E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.95298400917557    3.52953e+02   1.73929e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -28.76798762828668   -3.81721e+02   4.57280e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.74325113216375   -2.23975e+02   5.74480e-02 DIIS
   @DF-RHF iter   3:  -266.92535479979290   -1.41821e+01   5.14591e-02 DIIS
   @DF-RHF iter   4:  -269.38926037728220   -2.46391e+00   5.02607e-02 DIIS
   @DF-RHF iter   5:  -271.38094126464739   -1.99168e+00   5.03960e-02 DIIS
   @DF-RHF iter   6:  -271.59439551907633   -2.13454e-01   5.04146e-02 DIIS
   @DF-RHF iter   7:  -289.64857406839002   -1.80542e+01   3.07703e-02 DIIS
   @DF-RHF iter   8:  -292.59538903926000   -2.94681e+00   2.23224e-02 DIIS
   @DF-RHF iter   9:  -295.94289885722412   -3.34751e+00   9.18555e-03 DIIS
   @DF-RHF iter  10:  -296.70488346603349   -7.61985e-01   2.27984e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -296.74262698666632   -3.77435e-02   1.33366e-04 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -296.74358673209781   -9.59745e-04   5.05629e-06 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74358846223265   -1.73013e-06   1.09072e-08 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74358846224021   -7.56017e-12   1.93739e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464630     2Ap    -5.312816     3Ap    -5.312814  
       1App   -5.312813     4Ap    -2.006715     5Ap    -2.006715  
       2App   -2.006712     6Ap    -2.006707     3App   -2.006707  
       7Ap    -0.607695     4App   -0.126096     8Ap    -0.126078  
       9Ap    -0.126047  

    Virtual:                                                              

      10Ap     0.112373    11Ap     0.140031    12Ap     0.154911  
      13Ap     0.172356    14Ap     0.175980     5App    0.184102  
      15Ap     0.194565    16Ap     0.200910     6App    0.215614  
      17Ap     0.216123    18Ap     0.245987    19Ap     0.248261  
       7App    0.252851    20Ap     0.265537     8App    0.277604  
      21Ap     0.283623    22Ap     0.287629    23Ap     0.294846  
      24Ap     0.305471    25Ap     0.323049     9App    0.326243  
      26Ap     0.336973    10App    0.344140    27Ap     0.346384  
      28Ap     0.351312    11App    0.358527    29Ap     0.361740  
      30Ap     0.367296    12App    0.372845    31Ap     0.377006  
      32Ap     0.392802    13App    0.397754    33Ap     0.401032  
      34Ap     0.405469    35Ap     0.411266    36Ap     0.422834  
      14App    0.427329    37Ap     0.442027    15App    0.448267  
      38Ap     0.470240    16App    0.470824    39Ap     0.477639  
      17App    0.483543    40Ap     0.495160    41Ap     0.507264  
      42Ap     0.517901    18App    0.519026    43Ap     0.525783  
      44Ap     0.535780    19App    0.536828    20App    0.541997  
      45Ap     0.555394    46Ap     0.558580    21App    0.572988  
      47Ap     0.573739    48Ap     0.580877    49Ap     0.594422  
      50Ap     0.604751    51Ap     0.613439    52Ap     0.617194  
      22App    0.619491    23App    0.622161    53Ap     0.626209  
      54Ap     0.639565    55Ap     0.641977    24App    0.643992  
      25App    0.649297    56Ap     0.649593    57Ap     0.657821  
      58Ap     0.678522    59Ap     0.683907    26App    0.687602  
      60Ap     0.690849    27App    0.696672    61Ap     0.702140  
      62Ap     0.713453    28App    0.716389    63Ap     0.722516  
      29App    0.727740    64Ap     0.732669    30App    0.744206  
      65Ap     0.747163    66Ap     0.760554    31App    0.781366  
      67Ap     0.783122    68Ap     0.789176    32App    0.799785  
      33App    0.828106    69Ap     0.833525    70Ap     0.836557  
      71Ap     0.841051    34App    0.850364    72Ap     0.865948  
      35App    0.867521    73Ap     0.882514    74Ap     0.888974  
      36App    0.890496    75Ap     0.894046    76Ap     0.915689  
      77Ap     0.926889    78Ap     0.937320    37App    0.959852  
      79Ap     0.972756    80Ap     1.013072    38App    1.019252  
      81Ap     1.020537    82Ap     1.025047    83Ap     1.039771  
      84Ap     1.053922    85Ap     1.080279    86Ap     1.092177  
      87Ap     1.112164    88Ap     1.122541    89Ap     1.159583  
      90Ap     1.172223    39App    1.181378    91Ap     1.190057  
      40App    1.190592    92Ap     1.208085    93Ap     1.241570  
      41App    1.259707    94Ap     1.274657    95Ap     1.286978  
      96Ap     1.301632    42App    1.313277    43App    1.341897  
      97Ap     1.353206    44App    1.388001    45App    1.392386  
      98Ap     1.392543    99Ap     1.392913    46App    1.398303  
     100Ap     1.410627    47App    1.421488   101Ap     1.423780  
      48App    1.435288   102Ap     1.441659    49App    1.450042  
     103Ap     1.461077    50App    1.462681   104Ap     1.472684  
      51App    1.486608   105Ap     1.501819   106Ap     1.521316  
      52App    1.522368   107Ap     1.547648   108Ap     1.572995  
     109Ap     1.580162   110Ap     1.611800    53App    1.617677  
     111Ap     1.639936    54App    1.641004   112Ap     1.661750  
      55App    1.668447   113Ap     1.677781   114Ap     1.690724  
      56App    1.700719    57App    1.706577   115Ap     1.707369  
      58App    1.710567   116Ap     1.719002   117Ap     1.740388  
     118Ap     1.759266   119Ap     1.795905   120Ap     1.824797  
     121Ap     1.836618   122Ap     1.855652   123Ap     1.915997  
      59App    1.922993    60App    1.950980   124Ap     1.956643  
      61App    1.973173   125Ap     1.987752    62App    2.001535  
     126Ap     2.013177   127Ap     2.032913    63App    2.033429  
     128Ap     2.044763    64App    2.062865   129Ap     2.093790  
     130Ap     2.111616   131Ap     2.139606   132Ap     2.152084  
      65App    2.152652   133Ap     2.158995   134Ap     2.164777  
     135Ap     2.211511    66App    2.258200   136Ap     2.284755  
     137Ap     2.287778   138Ap     2.318170   139Ap     2.359515  
     140Ap     2.396578   141Ap     2.411585    67App    2.416149  
     142Ap     2.417838   143Ap     2.434082   144Ap     2.468582  
     145Ap     2.520304   146Ap     2.600077   147Ap     2.667525  
     148Ap     2.694595   149Ap     2.709217    68App    2.798025  
     150Ap     2.830037   151Ap     2.853327   152Ap     2.878552  
     153Ap     2.931501   154Ap     3.008107    69App    3.062960  
     155Ap     3.218976   156Ap     3.298017    70App    3.434380  
     157Ap     3.540253   158Ap     3.555858    71App    3.558011  
      72App    3.579187   159Ap     3.583931   160Ap     3.625264  
      73App    3.669097    74App    3.681774    75App    3.704080  
      76App    3.715104   161Ap     3.749122    77App    3.749572  
     162Ap     3.751332    78App    3.753803    79App    3.758725  
     163Ap     3.766190   164Ap     3.793281    80App    3.794390  
     165Ap     3.803411   166Ap     3.828591   167Ap     3.837752  
      81App    3.850211   168Ap     3.880080   169Ap     3.982104  
     170Ap     4.012935    82App    4.052147    83App    4.135945  
     171Ap     4.138330   172Ap     4.159933    84App    4.180420  
      85App    4.195331   173Ap     4.198088   174Ap     4.217396  
     175Ap     4.220231   176Ap     4.226991    86App    4.242817  
     177Ap     4.246441   178Ap     4.254633    87App    4.291157  
      88App    4.328375   179Ap     4.334536    89App    4.357667  
     180Ap     4.358044    90App    4.366683    91App    4.372600  
      92App    4.377320   181Ap     4.381327   182Ap     4.389629  
      93App    4.419271   183Ap     4.427992   184Ap     4.472147  
     185Ap     4.510254   186Ap     4.562564   187Ap     4.623558  
     188Ap     4.648449   189Ap     4.670333   190Ap     4.687528  
     191Ap     4.706105   192Ap     4.710545    94App    4.711522  
      95App    4.747703   193Ap     4.748270   194Ap     4.772865  
      96App    4.788155   195Ap     4.796756    97App    4.799016  
      98App    4.803369   196Ap     4.810262    99App    4.819190  
     100App    4.832974   197Ap     4.837748   101App    4.838847  
     198Ap     4.841308   102App    4.857960   199Ap     4.901364  
     200Ap     4.917031   201Ap     4.943738   103App    4.946725  
     104App    4.960959   202Ap     5.001419   203Ap     5.017120  
     204Ap     5.023448   105App    5.032096   205Ap     5.051981  
     106App    5.065067   206Ap     5.067189   207Ap     5.077913  
     107App    5.106962   208Ap     5.129311   108App    5.145917  
     209Ap     5.150034   109App    5.158507   210Ap     5.170697  
     110App    5.199935   211Ap     5.200108   111App    5.214717  
     212Ap     5.275245   213Ap     5.312480   214Ap     5.358548  
     112App    5.367640   113App    5.397660   114App    5.487955  
     115App    5.503819   215Ap     5.524840   116App    5.531272  
     216Ap     5.600045   217Ap     5.606923   218Ap     5.641705  
     117App    5.782747   219Ap     5.795200   118App    5.799380  
     220Ap     5.853569   221Ap     5.893726   119App    5.911429  
     222Ap     5.981840   120App    6.002179   121App    6.030301  
     122App    6.115430   223Ap     6.127054   224Ap     6.151465  
     225Ap     6.218690   226Ap     6.327433   227Ap     6.333822  
     123App    6.370461   228Ap     6.449220   229Ap     6.473110  
     230Ap     6.532723   231Ap     6.567038   232Ap     6.623657  
     124App    6.625332   233Ap     6.792013   234Ap     6.845775  
     235Ap     6.983534   125App    7.019845   236Ap     7.115273  
     237Ap     7.179833   238Ap     7.195836   239Ap     7.244432  
     240Ap     7.311990   241Ap     7.384729   242Ap     7.578580  
     243Ap     7.650764   126App    7.759991   244Ap     7.781981  
     245Ap     7.810948   246Ap     7.860462   247Ap     7.862492  
     248Ap     7.998006   249Ap     8.072163   250Ap     8.221858  
     251Ap     8.276693   252Ap     8.322711   253Ap     8.506144  
     127App    9.367789   254Ap     9.712848   128App    9.773941  
     255Ap     9.909022   256Ap     9.980894   129App   10.063770  
     257Ap    10.486471   258Ap    10.719268   259Ap    10.924183  
     260Ap    11.033134   261Ap    11.051078   262Ap    11.101089  
     263Ap    11.529785   264Ap    12.036911   265Ap    19.765629  
     130App   35.499921   266Ap    35.530798   267Ap    35.612357  
     268Ap    43.812773   269Ap    66.771311   270Ap    66.866251  
     271Ap    66.899722   272Ap    66.993084   273Ap    67.042648  
     274Ap    67.739959   275Ap   118.968727   276Ap   127.381192  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358846224021

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6420879276502092
    Two-Electron Energy =                 227.8984994654099978
    Total Energy =                       -296.7435884622402114



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   197.1422      Y:   147.2896      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -205.0284      Y:  -153.1810      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.8863      Y:    -5.8914      Z:     0.0000     Total:     9.8439

  Dipole Moment: [D]
     X:   -20.0449      Y:   -14.9744      Z:     0.0000     Total:    25.0206


*** tstop() called on g5 at Tue Nov 13 11:34:20 2018
Module time:
	user time   =     180.13 seconds =       3.00 minutes
	system time =       1.29 seconds =       0.02 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =   10867.97 seconds =     181.13 minutes
	system time =     125.81 seconds =       2.10 minutes
	total time  =       2934 seconds =      48.90 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:34:20 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435884622402114 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2120992132312619 [Eh]
	 Opposite-Spin Energy      =      -0.3814801190150811 [Eh]
	 Correlation Energy        =      -0.5935793322463430 [Eh]
	 Total Energy              =    -297.3371677944865610 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706997377437539 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4577761428180973 [Eh]
	 SCS Correlation Energy    =      -0.5284758805618512 [Eh]
	 SCS Total Energy          =    -297.2720643428020821 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:34:25 2018
Module time:
	user time   =      14.07 seconds =       0.23 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =   10882.05 seconds =     181.37 minutes
	system time =     126.27 seconds =       2.10 minutes
	total time  =       2939 seconds =      48.98 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33716779448656)

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


*** tstart() called on g5
*** at Tue Nov 13 11:34:25 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           4.172926000000     3.117691453624     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13410  B =      0.00468  C =      0.00453 [cm^-1]
  Rotational constants: A =   4020.07241  B =    140.39629  C =    135.65858 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9523218907E-07.
  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:  -311.02807266119578   -3.11028e+02   3.01870e-02 
   @DF-RHF iter   1:  -304.81950620373391    6.20857e+00   4.28874e-03 
   @DF-RHF iter   2:  -305.00200056350445   -1.82494e-01   2.93549e-03 DIIS
   @DF-RHF iter   3:  -305.08295362673715   -8.09531e-02   8.17629e-04 DIIS
   @DF-RHF iter   4:  -305.09190295143799   -8.94932e-03   2.04180e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09276126200575   -8.58311e-04   1.05571e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09276128329361   -2.12879e-08   1.05628e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09276128329367   -5.68434e-14   3.44123e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287463     2Ap   -11.110302     3Ap   -11.081257  
       4Ap   -11.081247     5Ap   -11.054642     6Ap   -11.044645  
       7Ap   -11.044614     8Ap    -1.106111     9Ap    -0.946691  
      10Ap    -0.830865    11Ap    -0.792808    12Ap    -0.642710  
      13Ap    -0.617757    14Ap    -0.509109    15Ap    -0.456943  
      16Ap    -0.448985    17Ap    -0.405662    18Ap    -0.387087  
       1App   -0.344193    19Ap    -0.333971    20Ap    -0.323031  
       2App   -0.265624    21Ap    -0.196978     3App   -0.170985  
       4App   -0.089541  

    Virtual:                                                              

      22Ap     0.114244    23Ap     0.136025     5App    0.139408  
      24Ap     0.183280    25Ap     0.191244    26Ap     0.199977  
      27Ap     0.215573    28Ap     0.229414    29Ap     0.254150  
      30Ap     0.262667    31Ap     0.271306     6App    0.272359  
       7App    0.277844    32Ap     0.285207    33Ap     0.300755  
       8App    0.301317    34Ap     0.305220     9App    0.311488  
      10App    0.313013    35Ap     0.320674    36Ap     0.328028  
      11App    0.332769    12App    0.341285    37Ap     0.346729  
      38Ap     0.360054    39Ap     0.366343    13App    0.372469  
      40Ap     0.394084    41Ap     0.399698    42Ap     0.414599  
      43Ap     0.419265    14App    0.424720    44Ap     0.432262  
      15App    0.436309    45Ap     0.439796    46Ap     0.451180  
      47Ap     0.461189    16App    0.467593    48Ap     0.470032  
      49Ap     0.488917    50Ap     0.496256    51Ap     0.500053  
      52Ap     0.505323    53Ap     0.526727    17App    0.542112  
      54Ap     0.542971    55Ap     0.544398    18App    0.545571  
      19App    0.559145    20App    0.566475    56Ap     0.566833  
      57Ap     0.574352    21App    0.577775    22App    0.585777  
      58Ap     0.587785    23App    0.597244    59Ap     0.599652  
      60Ap     0.608829    24App    0.623199    61Ap     0.632614  
      62Ap     0.637582    63Ap     0.648046    25App    0.648332  
      64Ap     0.658059    65Ap     0.672724    66Ap     0.674922  
      67Ap     0.694700    68Ap     0.696986    26App    0.701656  
      69Ap     0.706982    70Ap     0.711177    27App    0.716452  
      71Ap     0.728129    72Ap     0.734528    73Ap     0.741046  
      74Ap     0.746947    28App    0.749322    29App    0.765518  
      75Ap     0.769501    76Ap     0.793844    30App    0.795744  
      31App    0.807232    77Ap     0.810056    32App    0.818725  
      78Ap     0.825301    33App    0.832378    79Ap     0.840280  
      34App    0.844593    80Ap     0.847132    35App    0.866940  
      81Ap     0.870370    36App    0.899839    82Ap     0.905986  
      83Ap     0.906386    84Ap     0.917566    85Ap     0.930467  
      86Ap     0.931861    87Ap     0.944390    88Ap     0.956605  
      37App    0.961078    89Ap     0.969997    38App    0.977090  
      90Ap     0.979494    39App    0.979842    91Ap     0.993092  
      92Ap     1.010171    93Ap     1.014929    94Ap     1.019637  
      95Ap     1.036980    40App    1.042198    96Ap     1.046690  
      97Ap     1.053564    98Ap     1.066522    99Ap     1.083159  
      41App    1.089292   100Ap     1.097265   101Ap     1.122060  
     102Ap     1.131527    42App    1.140121   103Ap     1.141449  
     104Ap     1.143067   105Ap     1.163668   106Ap     1.203296  
     107Ap     1.218690    43App    1.232614    44App    1.243770  
     108Ap     1.269509    45App    1.272761   109Ap     1.289459  
     110Ap     1.298197   111Ap     1.300767    46App    1.306029  
     112Ap     1.333083    47App    1.339630   113Ap     1.403539  
      48App    1.403934   114Ap     1.418041    49App    1.420133  
      50App    1.431374   115Ap     1.486363   116Ap     1.501428  
      51App    1.518471    52App    1.543230   117Ap     1.560897  
     118Ap     1.572815   119Ap     1.588538   120Ap     1.593516  
     121Ap     1.612201    53App    1.650306    54App    1.715411  
     122Ap     1.717074   123Ap     1.726229    55App    1.779055  
     124Ap     1.779676   125Ap     1.795795   126Ap     1.806434  
     127Ap     1.814944    56App    1.829371   128Ap     1.841746  
     129Ap     1.861089   130Ap     1.867929   131Ap     1.909823  
     132Ap     1.977400    57App    1.984024    58App    1.990531  
     133Ap     1.995662    59App    2.021302   134Ap     2.063807  
      60App    2.080895    61App    2.091876   135Ap     2.093083  
     136Ap     2.097619    62App    2.108495    63App    2.115880  
     137Ap     2.117862   138Ap     2.136113   139Ap     2.139469  
     140Ap     2.159301   141Ap     2.176099    64App    2.192380  
     142Ap     2.209173   143Ap     2.215155   144Ap     2.229962  
      65App    2.232828   145Ap     2.249329   146Ap     2.263570  
     147Ap     2.298246    66App    2.334222   148Ap     2.334653  
     149Ap     2.343534    67App    2.344382   150Ap     2.382786  
     151Ap     2.426270    68App    2.428086   152Ap     2.437914  
      69App    2.441449   153Ap     2.487661    70App    2.506512  
     154Ap     2.519513   155Ap     2.526951   156Ap     2.546984  
     157Ap     2.569828    71App    2.584332   158Ap     2.610272  
     159Ap     2.637413   160Ap     2.668994    72App    2.702593  
     161Ap     2.737285   162Ap     2.780557   163Ap     2.788920  
     164Ap     2.806063    73App    2.876467   165Ap     2.880507  
     166Ap     2.902171   167Ap     2.958471   168Ap     2.973918  
      74App    3.046938   169Ap     3.066280   170Ap     3.098743  
      75App    3.181695    76App    3.189698   171Ap     3.201624  
      77App    3.208636    78App    3.234060    79App    3.270035  
      80App    3.311219   172Ap     3.333307   173Ap     3.354129  
     174Ap     3.365428    81App    3.391243   175Ap     3.423263  
     176Ap     3.430204    82App    3.529492   177Ap     3.540282  
      83App    3.551758   178Ap     3.555209    84App    3.555828  
     179Ap     3.579709   180Ap     3.586303    85App    3.619592  
     181Ap     3.619937   182Ap     3.621748    86App    3.623940  
     183Ap     3.657070    87App    3.693130    88App    3.697268  
      89App    3.711937   184Ap     3.727147   185Ap     3.755953  
     186Ap     3.798243    90App    3.801638   187Ap     3.827796  
      91App    3.846008    92App    3.856455   188Ap     3.878493  
      93App    3.897261   189Ap     3.903453   190Ap     3.916542  
      94App    3.927221   191Ap     3.942747   192Ap     3.957715  
      95App    3.983413   193Ap     3.987958    96App    3.991765  
     194Ap     3.996981   195Ap     4.005467   196Ap     4.076893  
     197Ap     4.114129   198Ap     4.127532   199Ap     4.142857  
      97App    4.165688   200Ap     4.186055    98App    4.210109  
      99App    4.214326   100App    4.216870   201Ap     4.224534  
     202Ap     4.266487   101App    4.298937   203Ap     4.319322  
     204Ap     4.342056   205Ap     4.345353   102App    4.370489  
     206Ap     4.393391   207Ap     4.407901   103App    4.426296  
     208Ap     4.439537   209Ap     4.478429   104App    4.507857  
     210Ap     4.518208   105App    4.569568   106App    4.572309  
     211Ap     4.619440   212Ap     4.624264   107App    4.673879  
     108App    4.684337   109App    4.698010   213Ap     4.712146  
     214Ap     4.719623   215Ap     4.747423   110App    4.778786  
     111App    4.797848   216Ap     4.810072   217Ap     4.813790  
     218Ap     4.840139   219Ap     4.869342   220Ap     4.892218  
     221Ap     4.977279   222Ap     4.978048   112App    5.054580  
     223Ap     5.090052   113App    5.133864   224Ap     5.179988  
     114App    5.184938   225Ap     5.228076   115App    5.252596  
     226Ap     5.298527   227Ap     5.303122   228Ap     5.322284  
     116App    5.340986   229Ap     5.349131   230Ap     5.465993  
     117App    5.489453   231Ap     5.500447   232Ap     5.530018  
     233Ap     5.585654   234Ap     5.722561   235Ap     5.749800  
     118App    5.775368   236Ap     5.842296   237Ap     5.846459  
     238Ap     5.891242   239Ap     5.897123   119App    5.908153  
     240Ap     5.913200   241Ap     5.981990   242Ap     6.119838  
     243Ap     6.206276   120App    6.229128   244Ap     6.238996  
     245Ap     6.264845   246Ap     6.373057   247Ap     6.453951  
     248Ap     6.503080   249Ap     6.716215   121App    6.766881  
     250Ap     6.941889   251Ap     7.185613   122App    7.300021  
     252Ap     7.480323   253Ap     7.526185   123App    7.627410  
     254Ap     7.957404   255Ap     7.995759   124App   10.260374  
     256Ap    10.301116   125App   10.316931   257Ap    10.317966  
     126App   10.320391   127App   10.323284   258Ap    10.327477  
     259Ap    10.346902   260Ap    10.348843   261Ap    10.411719  
     128App   12.797393   262Ap    12.805238   129App   12.818345  
     263Ap    12.871113   264Ap    12.883835   265Ap    17.212591  
     266Ap    24.314698   267Ap    24.404810   268Ap    24.445961  
     269Ap    24.487371   270Ap    24.566147   271Ap    25.222153  
     272Ap    46.207811   130App   84.252710   273Ap    84.288995  
     274Ap    84.384928   275Ap    88.406294   276Ap   289.188007  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09276128329367

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1616442971585457
    Two-Electron Energy =                 371.0076022651280141
    Total Energy =                       -305.0927612832936688



Properties 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:    -2.0478      Y:    -0.0009      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0478      Y:    -0.0009      Z:     0.0000     Total:     2.0478

  Dipole Moment: [D]
     X:    -5.2050      Y:    -0.0024      Z:     0.0000     Total:     5.2050


*** tstop() called on g5 at Tue Nov 13 11:35:11 2018
Module time:
	user time   =     172.95 seconds =       2.88 minutes
	system time =       1.76 seconds =       0.03 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =   11055.03 seconds =     184.25 minutes
	system time =     128.04 seconds =       2.13 minutes
	total time  =       2985 seconds =      49.75 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:35:11 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927612832936688 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264821841919067 [Eh]
	 Opposite-Spin Energy      =      -1.0114305863000213 [Eh]
	 Correlation Energy        =      -1.3379127704919278 [Eh]
	 Total Energy              =    -306.4306740537855944 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088273947306355 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2137167035600254 [Eh]
	 SCS Correlation Energy    =      -1.3225440982906609 [Eh]
	 SCS Total Energy          =    -306.4153053815843464 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:35:16 2018
Module time:
	user time   =      17.21 seconds =       0.29 minutes
	system time =       0.58 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =   11072.24 seconds =     184.54 minutes
	system time =     128.62 seconds =       2.14 minutes
	total time  =       2990 seconds =      49.83 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43067405378559)

   ==> 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 Nov 13 11:35:16 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.172926000000     3.117691453624     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13410  B =      0.00468  C =      0.00453 [cm^-1]
  Rotational constants: A =   4020.07241  B =    140.39629  C =    135.65858 [MHz]
  Nuclear repulsion =  385.574768196098773

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9523218907E-07.
  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:    30.55232890254938    3.05523e+01   1.74203e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    28,   10 ]

   @DF-RHF iter   1:  -374.30011373966590   -4.04852e+02   7.47367e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -55.68870361677521    3.18611e+02   9.97391e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   3:  -582.06641391849917   -5.26378e+02   3.60676e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   4:  -449.37036560492879    1.32696e+02   7.59946e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   5:  -594.21269960951849   -1.44842e+02   2.10076e-02 DIIS
   @DF-RHF iter   6:  -600.09948463193871   -5.88679e+00   1.10196e-02 DIIS
   @DF-RHF iter   7:  -601.47089397239688   -1.37141e+00   4.35038e-03 DIIS
   @DF-RHF iter   8:  -601.69745065232894   -2.26557e-01   1.32857e-03 SOSCF, nmicro = 12
   @DF-RHF iter   9:  -601.72209877231330   -2.46481e-02   4.48864e-05 SOSCF, nmicro = 12
   @DF-RHF iter  10:  -601.72218075015132   -8.19778e-05   3.02722e-07 SOSCF, nmicro = 12
   @DF-RHF iter  11:  -601.72218075203807   -1.88675e-09   1.44790e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.183603     2Ap   -11.012789     3Ap   -10.995148  
       4Ap   -10.989122     5Ap   -10.966719     6Ap   -10.954535  
       7Ap   -10.946762     8Ap    -7.356873     1App   -5.205191  
       9Ap    -5.205180    10Ap    -5.204707    11Ap    -1.899305  
       2App   -1.899303     3App   -1.898749    12Ap    -1.898748  
      13Ap    -1.898557    14Ap    -1.002607    15Ap    -0.856375  
      16Ap    -0.739926    17Ap    -0.700663    18Ap    -0.550670  
      19Ap    -0.526618    20Ap    -0.499113    21Ap    -0.419211  
      22Ap    -0.364347    23Ap    -0.355931    24Ap    -0.315471  
      25Ap    -0.290276     4App   -0.248869    26Ap    -0.238537  
      27Ap    -0.228507     5App   -0.168552    28Ap    -0.096122  
       6App   -0.081103    29Ap    -0.019032     7App   -0.018716  
      30Ap    -0.009756     8App    0.007482  

    Virtual:                                                              

      31Ap     0.243682    32Ap     0.254265    33Ap     0.258819  
       9App    0.268894    34Ap     0.269293    35Ap     0.287011  
      36Ap     0.303332    37Ap     0.330920    38Ap     0.352998  
      39Ap     0.362816    10App    0.365772    11App    0.373573  
      40Ap     0.393672    12App    0.397828    41Ap     0.401537  
      13App    0.406548    42Ap     0.409768    14App    0.428099  
      43Ap     0.429266    15App    0.448217    44Ap     0.451283  
      45Ap     0.468094    46Ap     0.469210    47Ap     0.476865  
      16App    0.482500    48Ap     0.488124    49Ap     0.498902  
      50Ap     0.501649    51Ap     0.506217    17App    0.512930  
      18App    0.516820    52Ap     0.527247    53Ap     0.528517  
      54Ap     0.540517    55Ap     0.551028    56Ap     0.563046  
      19App    0.563061    57Ap     0.578430    58Ap     0.584583  
      59Ap     0.605992    60Ap     0.615948    20App    0.619868  
      21App    0.626097    61Ap     0.629384    22App    0.635437  
      23App    0.640574    62Ap     0.646314    24App    0.652654  
      63Ap     0.652891    64Ap     0.664841    65Ap     0.678188  
      25App    0.680227    26App    0.686786    66Ap     0.696078  
      27App    0.700759    67Ap     0.703004    28App    0.713282  
      68Ap     0.719601    69Ap     0.730959    70Ap     0.740426  
      71Ap     0.746875    29App    0.747732    72Ap     0.759881  
      73Ap     0.762530    74Ap     0.776477    75Ap     0.786244  
      30App    0.791788    76Ap     0.792146    77Ap     0.794459  
      31App    0.796526    78Ap     0.809124    79Ap     0.815505  
      32App    0.819960    80Ap     0.821416    81Ap     0.825638  
      82Ap     0.830422    33App    0.832308    34App    0.838151  
      83Ap     0.852925    84Ap     0.864338    35App    0.881348  
      85Ap     0.884687    86Ap     0.897067    36App    0.904414  
      37App    0.929951    87Ap     0.937494    38App    0.947839  
      88Ap     0.951925    89Ap     0.978683    90Ap     0.992271  
      39App    0.998503    91Ap     1.004172    92Ap     1.012990  
      93Ap     1.019199    94Ap     1.029087    95Ap     1.032802  
      40App    1.052913    96Ap     1.064358    41App    1.066568  
      42App    1.068963    97Ap     1.074997    98Ap     1.083809  
      99Ap     1.094148   100Ap     1.102850   101Ap     1.118269  
     102Ap     1.122531    43App    1.129809   103Ap     1.139751  
     104Ap     1.148537   105Ap     1.160928    44App    1.177661  
     106Ap     1.181797   107Ap     1.202594   108Ap     1.220432  
     109Ap     1.228218    45App    1.230953   110Ap     1.235343  
     111Ap     1.243478   112Ap     1.293251   113Ap     1.298168  
      46App    1.317838   114Ap     1.318691    47App    1.330535  
     115Ap     1.358667    48App    1.369166   116Ap     1.377829  
     117Ap     1.388508   118Ap     1.391919    49App    1.396566  
     119Ap     1.426586    50App    1.439715    51App    1.486726  
      52App    1.493795   120Ap     1.493824    53App    1.498519  
      54App    1.506823   121Ap     1.507106    55App    1.517011  
     122Ap     1.529099    56App    1.540244   123Ap     1.549569  
     124Ap     1.562566   125Ap     1.587267   126Ap     1.602770  
      57App    1.612367    58App    1.637491   127Ap     1.656671  
     128Ap     1.669046   129Ap     1.676349   130Ap     1.701303  
     131Ap     1.705688    59App    1.741591    60App    1.802853  
     132Ap     1.805805    61App    1.814707   133Ap     1.825740  
     134Ap     1.855243    62App    1.872030   135Ap     1.874487  
     136Ap     1.882941   137Ap     1.891834   138Ap     1.904644  
      63App    1.922255   139Ap     1.933526   140Ap     1.955360  
     141Ap     1.966625   142Ap     1.997406   143Ap     2.034329  
     144Ap     2.074683    64App    2.074901   145Ap     2.084104  
      65App    2.088815    66App    2.112883    67App    2.141070  
     146Ap     2.147473   147Ap     2.165958    68App    2.166301  
     148Ap     2.198039   149Ap     2.226469   150Ap     2.228694  
     151Ap     2.251754   152Ap     2.278973    69App    2.282330  
     153Ap     2.315425    70App    2.321295   154Ap     2.337482  
     155Ap     2.343533   156Ap     2.384408   157Ap     2.422571  
      71App    2.425819   158Ap     2.435975    72App    2.437393  
     159Ap     2.475367   160Ap     2.527480   161Ap     2.591245  
      73App    2.594591   162Ap     2.624225   163Ap     2.659545  
      74App    2.682228   164Ap     2.698674   165Ap     2.724950  
     166Ap     2.753557    75App    2.797832   167Ap     2.830785  
     168Ap     2.873531   169Ap     2.884833   170Ap     2.897239  
      76App    2.967754   171Ap     2.971813   172Ap     2.993310  
     173Ap     3.049777   174Ap     3.076425    77App    3.138132  
     175Ap     3.161668   176Ap     3.190720    78App    3.273159  
      79App    3.279922   177Ap     3.296575    80App    3.299696  
      81App    3.323464    82App    3.361154    83App    3.403944  
     178Ap     3.425124   179Ap     3.441261   180Ap     3.452830  
      84App    3.487073   181Ap     3.513845   182Ap     3.523970  
      85App    3.618560   183Ap     3.632874    86App    3.640945  
     184Ap     3.645949    87App    3.649205   185Ap     3.673876  
     186Ap     3.678504   187Ap     3.708788   188Ap     3.712982  
      88App    3.715206    89App    3.716253   189Ap     3.747125  
      90App    3.780977    91App    3.789210    92App    3.804555  
     190Ap     3.817371   191Ap     3.847107    93App    3.857104  
     192Ap     3.858824    94App    3.862431    95App    3.866425  
     193Ap     3.873879   194Ap     3.888082    96App    3.893128  
     195Ap     3.896396   196Ap     3.904414   197Ap     3.927563  
      97App    3.937324    98App    3.948738   198Ap     3.969462  
      99App    3.989016   199Ap     3.994960   200Ap     4.008192  
     100App    4.020289   201Ap     4.033271   202Ap     4.055339  
     203Ap     4.077954   101App    4.077960   102App    4.084872  
     204Ap     4.090409   205Ap     4.097184   206Ap     4.171977  
     207Ap     4.207235   208Ap     4.220436   209Ap     4.246009  
     103App    4.257578   210Ap     4.277608   104App    4.300714  
     105App    4.304944   106App    4.309231   211Ap     4.315914  
     212Ap     4.353754   107App    4.390674   213Ap     4.411717  
     214Ap     4.436199   215Ap     4.442835   108App    4.463349  
     216Ap     4.492026   109App    4.512797   217Ap     4.532307  
     218Ap     4.570546   110App    4.598536   219Ap     4.607698  
     111App    4.657669   112App    4.670201   220Ap     4.710613  
     221Ap     4.718855   113App    4.764298   114App    4.774696  
     115App    4.790766   222Ap     4.802687   223Ap     4.812011  
     224Ap     4.838319   116App    4.871072   117App    4.888733  
     225Ap     4.897543   226Ap     4.902944   227Ap     4.927207  
     228Ap     4.960394   229Ap     4.985359   230Ap     5.067260  
     231Ap     5.074266   118App    5.145922   232Ap     5.154355  
     233Ap     5.179052   119App    5.221489   234Ap     5.273486  
     120App    5.276406   235Ap     5.319430   121App    5.343057  
     236Ap     5.387195   237Ap     5.395012   238Ap     5.418317  
     122App    5.433152   239Ap     5.440405   240Ap     5.559241  
     123App    5.582119   241Ap     5.601421   242Ap     5.622874  
     243Ap     5.676075   244Ap     5.813937   245Ap     5.842950  
     124App    5.865379   246Ap     5.928749   247Ap     5.939583  
     248Ap     5.982278   249Ap     5.994424   250Ap     6.010315  
     125App    6.013217   251Ap     6.075006   252Ap     6.217550  
     253Ap     6.298621   126App    6.334026   254Ap     6.334421  
     255Ap     6.356175   256Ap     6.464736   257Ap     6.547136  
     258Ap     6.597180   259Ap     6.810392   127App    6.870096  
     260Ap     7.035050   261Ap     7.287375   128App    7.405591  
     262Ap     7.586298   263Ap     7.625956   129App    7.732723  
     264Ap     8.063452   265Ap     8.102404   266Ap    24.404869  
     267Ap    24.495905   268Ap    24.537888   269Ap    24.581309  
     270Ap    24.658352   271Ap    25.313810   130App   35.607588  
     272Ap    35.638472   273Ap    35.720283   274Ap    43.920445  
     275Ap    46.311941   276Ap   119.076514  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.72218075203807

   => Energetics <=

    Nuclear Repulsion Energy =            385.5747681960987734
    One-Electron Energy =               -1722.1174789641966072
    Two-Electron Energy =                 734.8205300160597062
    Total Energy =                       -601.7221807520380708



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   197.1422      Y:   147.2896      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -206.7864      Y:  -153.3881      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.6442      Y:    -6.0985      Z:     0.0000     Total:    11.4107

  Dipole Moment: [D]
     X:   -24.5132      Y:   -15.5008      Z:     0.0000     Total:    29.0030


*** tstop() called on g5 at Tue Nov 13 11:36:12 2018
Module time:
	user time   =     210.00 seconds =       3.50 minutes
	system time =       2.63 seconds =       0.04 minutes
	total time  =         56 seconds =       0.93 minutes
Total time:
	user time   =   11282.27 seconds =     188.04 minutes
	system time =     131.25 seconds =       2.19 minutes
	total time  =       3046 seconds =      50.77 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:36:12 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.7221807520380708 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5415301657734211 [Eh]
	 Opposite-Spin Energy      =      -1.3968528256078463 [Eh]
	 Correlation Energy        =      -1.9383829913812674 [Eh]
	 Total Energy              =    -603.6605637434192886 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1805100552578070 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6762233907294155 [Eh]
	 SCS Correlation Energy    =      -1.8567334459872225 [Eh]
	 SCS Total Energy          =    -603.5789141980252452 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:36:18 2018
Module time:
	user time   =      20.78 seconds =       0.35 minutes
	system time =       0.68 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =   11303.05 seconds =     188.38 minutes
	system time =     131.93 seconds =       2.20 minutes
	total time  =       3052 seconds =      50.87 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.66056374341929)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.767841848272        0.000000000000        0.000000000000
        2     -603.660563743419       67.318029937170       67.318029937170

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    67.318030
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 Nov 13 11:36:18 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.222926000000     3.204293994002     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13330  B =      0.00453  C =      0.00438 [cm^-1]
  Rotational constants: A =   3996.08805  B =    135.79398  C =    131.33112 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9600694537E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:   352.96560772763320    3.52966e+02   1.73552e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -28.34634183989482   -3.81312e+02   4.46637e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.75095242990142   -2.24405e+02   5.74301e-02 DIIS
   @DF-RHF iter   3:  -266.46084185886855   -1.37099e+01   5.17378e-02 DIIS
   @DF-RHF iter   4:  -268.74335785433561   -2.28252e+00   5.06172e-02 DIIS
   @DF-RHF iter   5:  -270.11218416312659   -1.36883e+00   5.06395e-02 DIIS
   @DF-RHF iter   6:  -269.94933405463422    1.62850e-01   5.05641e-02 DIIS
   @DF-RHF iter   7:  -289.06728770886730   -1.91180e+01   3.22916e-02 DIIS
   @DF-RHF iter   8:  -291.92516995296870   -2.85788e+00   2.43018e-02 DIIS
   @DF-RHF iter   9:  -295.14851746587880   -3.22335e+00   1.33863e-02 DIIS
   @DF-RHF iter  10:  -296.58595792674464   -1.43744e+00   4.40508e-03 DIIS
   @DF-RHF iter  11:  -296.73404260327180   -1.48085e-01   9.39752e-04 SOSCF, nmicro = 8
   @DF-RHF iter  12:  -296.74350138188368   -9.45878e-03   3.86663e-05 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -296.74359167364616   -9.02918e-05   5.27598e-07 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -296.74359169247691   -1.88307e-08   1.19509e-10 SOSCF, nmicro = 8
   @DF-RHF iter  15:  -296.74359169247725   -3.41061e-13   2.66178e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464636     2Ap    -5.312822     3Ap    -5.312820  
       1App   -5.312819     4Ap    -2.006722     5Ap    -2.006721  
       2App   -2.006718     6Ap    -2.006714     3App   -2.006714  
       7Ap    -0.607701     4App   -0.126101     8Ap    -0.126085  
       9Ap    -0.126052  

    Virtual:                                                              

      10Ap     0.111593    11Ap     0.139300    12Ap     0.153950  
      13Ap     0.172621    14Ap     0.176139     5App    0.184092  
      15Ap     0.194101    16Ap     0.199811     6App    0.214227  
      17Ap     0.215062    18Ap     0.244831    19Ap     0.247202  
       7App    0.251922    20Ap     0.264061     8App    0.276503  
      21Ap     0.282456    22Ap     0.286537    23Ap     0.294007  
      24Ap     0.303493    25Ap     0.321880     9App    0.325561  
      26Ap     0.335696    10App    0.342879    27Ap     0.344782  
      28Ap     0.348924    11App    0.357497    29Ap     0.360251  
      30Ap     0.366527    12App    0.371526    31Ap     0.375827  
      32Ap     0.392778    13App    0.395880    33Ap     0.400437  
      34Ap     0.404859    35Ap     0.410663    36Ap     0.420728  
      14App    0.425330    37Ap     0.440298    15App    0.446628  
      16App    0.469768    38Ap     0.469827    39Ap     0.475972  
      17App    0.482581    40Ap     0.492351    41Ap     0.505632  
      42Ap     0.516318    18App    0.518161    43Ap     0.524355  
      44Ap     0.534384    19App    0.535166    20App    0.540599  
      45Ap     0.554432    46Ap     0.557265    21App    0.569849  
      47Ap     0.572538    48Ap     0.579008    49Ap     0.590668  
      50Ap     0.602088    51Ap     0.612134    52Ap     0.616272  
      22App    0.618457    23App    0.620883    53Ap     0.624562  
      54Ap     0.638569    55Ap     0.640561    24App    0.643196  
      25App    0.647706    56Ap     0.648175    57Ap     0.656550  
      58Ap     0.677290    59Ap     0.681181    26App    0.686086  
      60Ap     0.691236    27App    0.696615    61Ap     0.701406  
      62Ap     0.713034    28App    0.716070    63Ap     0.719593  
      29App    0.726089    64Ap     0.729909    30App    0.742681  
      65Ap     0.744137    66Ap     0.757900    67Ap     0.778427  
      31App    0.779441    68Ap     0.786784    32App    0.797920  
      33App    0.825285    69Ap     0.829844    70Ap     0.834077  
      71Ap     0.838981    34App    0.848566    35App    0.865195  
      72Ap     0.865319    73Ap     0.880188    36App    0.884509  
      74Ap     0.887411    75Ap     0.890882    76Ap     0.913582  
      77Ap     0.923936    78Ap     0.934645    37App    0.957366  
      79Ap     0.968277    80Ap     1.009825    38App    1.016966  
      81Ap     1.018435    82Ap     1.023799    83Ap     1.037852  
      84Ap     1.052137    85Ap     1.074614    86Ap     1.087272  
      87Ap     1.109582    88Ap     1.120232    89Ap     1.152642  
      90Ap     1.169998    39App    1.179614    91Ap     1.187317  
      40App    1.188898    92Ap     1.206096    93Ap     1.239931  
      41App    1.258323    94Ap     1.273386    95Ap     1.286592  
      96Ap     1.300504    42App    1.311726    43App    1.340663  
      97Ap     1.350857    44App    1.387775    98Ap     1.390846  
      45App    1.390917    99Ap     1.391280    46App    1.396263  
     100Ap     1.406440    47App    1.418311   101Ap     1.420492  
      48App    1.433348   102Ap     1.438513    49App    1.448832  
     103Ap     1.458300    50App    1.461032   104Ap     1.469156  
      51App    1.484996   105Ap     1.497168   106Ap     1.518945  
      52App    1.519988   107Ap     1.545781   108Ap     1.571686  
     109Ap     1.577498   110Ap     1.607582    53App    1.615695  
     111Ap     1.637943    54App    1.639702   112Ap     1.660289  
      55App    1.666649   113Ap     1.675947   114Ap     1.687217  
      56App    1.698165   115Ap     1.704335    57App    1.704741  
      58App    1.709696   116Ap     1.717207   117Ap     1.738427  
     118Ap     1.756118   119Ap     1.790611   120Ap     1.818208  
     121Ap     1.833456   122Ap     1.851842   123Ap     1.907212  
      59App    1.920736    60App    1.949237   124Ap     1.949527  
      61App    1.971634   125Ap     1.988629    62App    1.999822  
     126Ap     2.010306   127Ap     2.031072    63App    2.032630  
     128Ap     2.042487    64App    2.059237   129Ap     2.090456  
     130Ap     2.106148   131Ap     2.133087   132Ap     2.146472  
      65App    2.150267   133Ap     2.158257   134Ap     2.162999  
     135Ap     2.211433    66App    2.255124   136Ap     2.281868  
     137Ap     2.285398   138Ap     2.316325   139Ap     2.357142  
     140Ap     2.394726   141Ap     2.407842    67App    2.413809  
     142Ap     2.416059   143Ap     2.432257   144Ap     2.466044  
     145Ap     2.517021   146Ap     2.597929   147Ap     2.662190  
     148Ap     2.692550   149Ap     2.705513    68App    2.792893  
     150Ap     2.827837   151Ap     2.850322   152Ap     2.876543  
     153Ap     2.929865   154Ap     3.004765    69App    3.059745  
     155Ap     3.214863   156Ap     3.295701    70App    3.432829  
     157Ap     3.537012   158Ap     3.552545    71App    3.556397  
      72App    3.577911   159Ap     3.582133   160Ap     3.622560  
      73App    3.667401    74App    3.680472    75App    3.702740  
      76App    3.713481   161Ap     3.746757    77App    3.749479  
     162Ap     3.750788    78App    3.752484    79App    3.757290  
     163Ap     3.763325   164Ap     3.786667    80App    3.792431  
     165Ap     3.799206   166Ap     3.827172   167Ap     3.834906  
      81App    3.848425   168Ap     3.877827   169Ap     3.979347  
     170Ap     4.011350    82App    4.050827    83App    4.134450  
     171Ap     4.136741   172Ap     4.158557    84App    4.179028  
      85App    4.193644   173Ap     4.196674   174Ap     4.215932  
     175Ap     4.218844   176Ap     4.225594    86App    4.241445  
     177Ap     4.245151   178Ap     4.252818    87App    4.289651  
      88App    4.326949   179Ap     4.332760   180Ap     4.356130  
      89App    4.356475    90App    4.365053    91App    4.371188  
      92App    4.375616   181Ap     4.379571   182Ap     4.387802  
      93App    4.417197   183Ap     4.426491   184Ap     4.469520  
     185Ap     4.507776   186Ap     4.560527   187Ap     4.621576  
     188Ap     4.646178   189Ap     4.668513   190Ap     4.685782  
     191Ap     4.703831   192Ap     4.708254    94App    4.709548  
      95App    4.746424   193Ap     4.746609   194Ap     4.771342  
      96App    4.787160   195Ap     4.794831    97App    4.797657  
      98App    4.801682   196Ap     4.808537    99App    4.816960  
     100App    4.830885   197Ap     4.835687   101App    4.837150  
     198Ap     4.839086   102App    4.855054   199Ap     4.899755  
     200Ap     4.915147   201Ap     4.942091   103App    4.944262  
     104App    4.958748   202Ap     4.999213   203Ap     5.015108  
     204Ap     5.020910   105App    5.030473   205Ap     5.042616  
     106App    5.063136   206Ap     5.066011   207Ap     5.076476  
     107App    5.105638   208Ap     5.126971   108App    5.144337  
     209Ap     5.147865   109App    5.156889   210Ap     5.167688  
     211Ap     5.197043   110App    5.197337   111App    5.212601  
     212Ap     5.273423   213Ap     5.310614   214Ap     5.355884  
     112App    5.365987   113App    5.396057   114App    5.486341  
     115App    5.501941   215Ap     5.522218   116App    5.529402  
     216Ap     5.597748   217Ap     5.605338   218Ap     5.640422  
     117App    5.781367   219Ap     5.792695   118App    5.797689  
     220Ap     5.850041   221Ap     5.891927   119App    5.909744  
     222Ap     5.980476   120App    6.000924   121App    6.028811  
     122App    6.113795   223Ap     6.123508   224Ap     6.149838  
     225Ap     6.215863   226Ap     6.325822   227Ap     6.331644  
     123App    6.369091   228Ap     6.446959   229Ap     6.471616  
     230Ap     6.531140   231Ap     6.564877   232Ap     6.620030  
     124App    6.621631   233Ap     6.790030   234Ap     6.843164  
     235Ap     6.980712   125App    7.016250   236Ap     7.113779  
     237Ap     7.177762   238Ap     7.193914   239Ap     7.242870  
     240Ap     7.310254   241Ap     7.382724   242Ap     7.576717  
     243Ap     7.649162   126App    7.756427   244Ap     7.779929  
     245Ap     7.808766   246Ap     7.857833   247Ap     7.860804  
     248Ap     7.996682   249Ap     8.070384   250Ap     8.220254  
     251Ap     8.273751   252Ap     8.319816   253Ap     8.502751  
     127App    9.363773   254Ap     9.708573   128App    9.769089  
     255Ap     9.902346   256Ap     9.976893   129App   10.059977  
     257Ap    10.481713   258Ap    10.715861   259Ap    10.922171  
     260Ap    11.031828   261Ap    11.049745   262Ap    11.099037  
     263Ap    11.527794   264Ap    12.031473   265Ap    19.761289  
     130App   35.499634   266Ap    35.525973   267Ap    35.603391  
     268Ap    43.804116   269Ap    66.769300   270Ap    66.864590  
     271Ap    66.898032   272Ap    66.990502   273Ap    67.040633  
     274Ap    67.738233   275Ap   118.966498   276Ap   127.376513  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74359169247725

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6419316539280544
    Two-Electron Energy =                 227.8983399614508301
    Total Energy =                       -296.7435916924772528



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   199.5043      Y:   151.3810      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -207.4852      Y:  -157.4361      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.9808      Y:    -6.0552      Z:     0.0000     Total:    10.0179

  Dipole Moment: [D]
     X:   -20.2853      Y:   -15.3907      Z:     0.0000     Total:    25.4630


*** tstop() called on g5 at Tue Nov 13 11:37:06 2018
Module time:
	user time   =     179.59 seconds =       2.99 minutes
	system time =       1.20 seconds =       0.02 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =   11483.40 seconds =     191.39 minutes
	system time =     133.15 seconds =       2.22 minutes
	total time  =       3100 seconds =      51.67 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:37:06 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435916924772528 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2120425375794269 [Eh]
	 Opposite-Spin Energy      =      -0.3813133006714742 [Eh]
	 Correlation Energy        =      -0.5933558382509011 [Eh]
	 Total Energy              =    -297.3369475307281391 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706808458598090 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4575759608057690 [Eh]
	 SCS Correlation Energy    =      -0.5282568066655779 [Eh]
	 SCS Total Energy          =    -297.2718484991428340 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:37:10 2018
Module time:
	user time   =      13.71 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =   11497.11 seconds =     191.62 minutes
	system time =     133.58 seconds =       2.23 minutes
	total time  =       3104 seconds =      51.73 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33694753072814)

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


*** tstart() called on g5
*** at Tue Nov 13 11:37:10 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           4.222926000000     3.204293994002     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13330  B =      0.00453  C =      0.00438 [cm^-1]
  Rotational constants: A =   3996.08805  B =    135.79398  C =    131.33112 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9600694537E-07.
  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:  -311.02807864501398   -3.11028e+02   3.01866e-02 
   @DF-RHF iter   1:  -304.81950643594269    6.20857e+00   4.28870e-03 
   @DF-RHF iter   2:  -305.00200192672071   -1.82495e-01   2.93546e-03 DIIS
   @DF-RHF iter   3:  -305.08295413030874   -8.09522e-02   8.17669e-04 DIIS
   @DF-RHF iter   4:  -305.09190376092113   -8.94963e-03   2.04204e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09276223001422   -8.58469e-04   1.05622e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09276225132760   -2.13134e-08   1.05777e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09276225132771   -1.13687e-13   5.94261e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287469     2Ap   -11.110301     3Ap   -11.081256  
       4Ap   -11.081246     5Ap   -11.054642     6Ap   -11.044641  
       7Ap   -11.044613     8Ap    -1.106115     9Ap    -0.946691  
      10Ap    -0.830864    11Ap    -0.792807    12Ap    -0.642709  
      13Ap    -0.617756    14Ap    -0.509108    15Ap    -0.456942  
      16Ap    -0.448984    17Ap    -0.405661    18Ap    -0.387088  
       1App   -0.344194    19Ap    -0.333971    20Ap    -0.323030  
       2App   -0.265627    21Ap    -0.196976     3App   -0.170985  
       4App   -0.089544  

    Virtual:                                                              

      22Ap     0.113837    23Ap     0.135462     5App    0.138596  
      24Ap     0.182479    25Ap     0.190731    26Ap     0.199904  
      27Ap     0.215202    28Ap     0.229103    29Ap     0.253654  
      30Ap     0.262029    31Ap     0.271147     6App    0.271587  
       7App    0.277692    32Ap     0.284408    33Ap     0.299882  
       8App    0.300086    34Ap     0.304611     9App    0.311266  
      10App    0.312164    35Ap     0.319836    36Ap     0.327518  
      11App    0.332575    12App    0.339730    37Ap     0.345227  
      38Ap     0.357348    39Ap     0.363941    13App    0.370220  
      40Ap     0.393315    41Ap     0.399308    42Ap     0.413907  
      43Ap     0.418339    14App    0.424076    44Ap     0.431599  
      15App    0.436252    45Ap     0.439033    46Ap     0.450900  
      47Ap     0.460886    16App    0.466513    48Ap     0.468021  
      49Ap     0.487300    50Ap     0.495040    51Ap     0.499860  
      52Ap     0.504480    53Ap     0.526010    17App    0.542033  
      54Ap     0.542878    55Ap     0.544365    18App    0.545303  
      19App    0.559141    56Ap     0.564713    20App    0.566452  
      57Ap     0.573037    21App    0.577376    22App    0.584739  
      58Ap     0.587625    23App    0.596040    59Ap     0.599470  
      60Ap     0.608267    24App    0.623015    61Ap     0.632436  
      62Ap     0.637238    25App    0.647914    63Ap     0.648174  
      64Ap     0.656743    65Ap     0.671784    66Ap     0.674000  
      67Ap     0.694206    68Ap     0.696181    26App    0.701739  
      69Ap     0.706853    70Ap     0.711239    27App    0.716492  
      71Ap     0.727957    72Ap     0.733439    73Ap     0.740746  
      74Ap     0.745899    28App    0.748915    29App    0.764701  
      75Ap     0.769202    76Ap     0.792862    30App    0.793883  
      77Ap     0.806681    31App    0.807010    32App    0.819358  
      78Ap     0.820783    33App    0.832583    79Ap     0.836459  
      34App    0.843046    80Ap     0.846054    35App    0.864019  
      81Ap     0.869620    36App    0.897246    82Ap     0.902901  
      83Ap     0.904996    84Ap     0.917707    85Ap     0.929319  
      86Ap     0.931820    87Ap     0.941394    88Ap     0.952841  
      37App    0.955751    89Ap     0.966949    38App    0.975492  
      90Ap     0.976828    39App    0.979338    91Ap     0.992496  
      92Ap     1.008385    93Ap     1.009717    94Ap     1.017610  
      95Ap     1.036741    40App    1.041967    96Ap     1.045362  
      97Ap     1.053556    98Ap     1.065797    99Ap     1.082097  
      41App    1.089279   100Ap     1.093225   101Ap     1.121794  
     102Ap     1.131678    42App    1.139215   103Ap     1.141495  
     104Ap     1.143233   105Ap     1.160166   106Ap     1.202670  
     107Ap     1.217276    43App    1.232599    44App    1.243663  
     108Ap     1.269119    45App    1.272749   109Ap     1.289334  
     110Ap     1.297574   111Ap     1.299915    46App    1.305907  
     112Ap     1.331291    47App    1.339135   113Ap     1.394581  
      48App    1.403696   114Ap     1.416654    49App    1.419781  
      50App    1.431086   115Ap     1.485560   116Ap     1.501367  
      51App    1.518426    52App    1.543125   117Ap     1.560231  
     118Ap     1.569761   119Ap     1.587564   120Ap     1.592574  
     121Ap     1.612122    53App    1.650261    54App    1.715290  
     122Ap     1.716150   123Ap     1.724540    55App    1.778966  
     124Ap     1.779980   125Ap     1.795362   126Ap     1.803942  
     127Ap     1.814680    56App    1.829341   128Ap     1.841341  
     129Ap     1.859480   130Ap     1.867787   131Ap     1.909799  
     132Ap     1.976135    57App    1.983840    58App    1.990847  
     133Ap     1.996024    59App    2.021331   134Ap     2.062598  
      60App    2.077852    61App    2.088747   135Ap     2.090279  
     136Ap     2.094828    62App    2.102520    63App    2.109842  
     137Ap     2.111719   138Ap     2.128341   139Ap     2.137644  
     140Ap     2.155550   141Ap     2.167108    64App    2.192044  
     142Ap     2.203115   143Ap     2.211701   144Ap     2.227542  
      65App    2.231240   145Ap     2.248724   146Ap     2.258780  
     147Ap     2.297391   148Ap     2.328739    66App    2.334150  
      67App    2.342342   149Ap     2.343480   150Ap     2.381409  
     151Ap     2.416394    68App    2.424785   152Ap     2.433073  
      69App    2.437796   153Ap     2.486982    70App    2.502158  
     154Ap     2.514564   155Ap     2.520706   156Ap     2.544284  
     157Ap     2.570383    71App    2.584169   158Ap     2.608071  
     159Ap     2.636086   160Ap     2.664917    72App    2.702514  
     161Ap     2.735915   162Ap     2.779910   163Ap     2.787969  
     164Ap     2.804318    73App    2.876190   165Ap     2.879957  
     166Ap     2.901788   167Ap     2.958031   168Ap     2.974015  
      74App    3.046827   169Ap     3.063692   170Ap     3.098401  
      75App    3.181691    76App    3.189611   171Ap     3.200892  
      77App    3.208495    78App    3.234045    79App    3.270009  
      80App    3.311106   172Ap     3.332003   173Ap     3.354089  
     174Ap     3.365132    81App    3.391163   175Ap     3.423409  
     176Ap     3.429915    82App    3.529432   177Ap     3.539413  
      83App    3.551683   178Ap     3.554529    84App    3.555907  
     179Ap     3.579396   180Ap     3.586189    85App    3.619528  
     181Ap     3.619873   182Ap     3.621540    86App    3.623902  
     183Ap     3.656909    87App    3.693013    88App    3.696848  
      89App    3.711830   184Ap     3.726519   185Ap     3.755774  
     186Ap     3.797906    90App    3.801623   187Ap     3.827062  
      91App    3.845946    92App    3.856404   188Ap     3.878518  
      93App    3.897100   189Ap     3.903230   190Ap     3.916153  
      94App    3.927099   191Ap     3.942356   192Ap     3.956745  
      95App    3.983299   193Ap     3.987649    96App    3.991420  
     194Ap     3.996754   195Ap     4.005303   196Ap     4.077011  
     197Ap     4.113877   198Ap     4.127428   199Ap     4.142038  
      97App    4.165677   200Ap     4.185715    98App    4.210057  
      99App    4.214288   100App    4.216764   201Ap     4.224557  
     202Ap     4.266384   101App    4.298720   203Ap     4.318524  
     204Ap     4.342323   205Ap     4.345300   102App    4.370312  
     206Ap     4.388367   207Ap     4.400699   103App    4.426136  
     208Ap     4.439328   209Ap     4.478074   104App    4.507711  
     210Ap     4.517935   105App    4.569500   106App    4.572132  
     211Ap     4.619030   212Ap     4.623829   107App    4.673845  
     108App    4.684258   109App    4.697978   213Ap     4.711931  
     214Ap     4.719258   215Ap     4.746834   110App    4.778574  
     111App    4.797760   216Ap     4.809969   217Ap     4.813571  
     218Ap     4.839748   219Ap     4.868602   220Ap     4.891715  
     221Ap     4.977075   222Ap     4.977761   112App    5.054550  
     223Ap     5.090054   113App    5.133861   224Ap     5.179497  
     114App    5.184896   225Ap     5.227541   115App    5.252583  
     226Ap     5.298433   227Ap     5.302780   228Ap     5.319912  
     116App    5.340989   229Ap     5.348140   230Ap     5.465756  
     117App    5.489421   231Ap     5.499603   232Ap     5.529018  
     233Ap     5.585605   234Ap     5.722243   235Ap     5.749460  
     118App    5.775354   236Ap     5.842189   237Ap     5.846303  
     238Ap     5.891005   239Ap     5.897061   119App    5.908144  
     240Ap     5.913169   241Ap     5.981649   242Ap     6.119573  
     243Ap     6.206114   120App    6.229057   244Ap     6.239035  
     245Ap     6.264714   246Ap     6.372785   247Ap     6.453775  
     248Ap     6.502812   249Ap     6.715694   121App    6.766696  
     250Ap     6.941492   251Ap     7.185390   122App    7.298965  
     252Ap     7.477765   253Ap     7.525927   123App    7.627367  
     254Ap     7.956336   255Ap     7.994627   124App   10.257103  
     256Ap    10.292289   125App   10.313929   257Ap    10.314702  
     126App   10.316631   127App   10.319420   258Ap    10.322441  
     259Ap    10.339464   260Ap    10.342860   261Ap    10.397088  
     128App   12.793956   262Ap    12.800574   129App   12.812809  
     263Ap    12.860410   264Ap    12.877634   265Ap    17.200825  
     266Ap    24.314043   267Ap    24.404655   268Ap    24.445679  
     269Ap    24.486963   270Ap    24.565853   271Ap    25.222068  
     272Ap    46.206998   130App   84.249406   273Ap    84.280355  
     274Ap    84.371502   275Ap    88.392749   276Ap   289.177364  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09276225132771

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1616451150927105
    Two-Electron Energy =                 371.0076021150280212
    Total Energy =                       -305.0927622513277129



Properties 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:    -2.0478      Y:    -0.0010      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0478      Y:    -0.0010      Z:     0.0000     Total:     2.0478

  Dipole Moment: [D]
     X:    -5.2051      Y:    -0.0025      Z:     0.0000     Total:     5.2051


*** tstop() called on g5 at Tue Nov 13 11:37:55 2018
Module time:
	user time   =     169.58 seconds =       2.83 minutes
	system time =       1.75 seconds =       0.03 minutes
	total time  =         45 seconds =       0.75 minutes
Total time:
	user time   =   11666.72 seconds =     194.45 minutes
	system time =     135.33 seconds =       2.26 minutes
	total time  =       3149 seconds =      52.48 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:37:55 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927622513277129 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264795957672804 [Eh]
	 Opposite-Spin Energy      =      -1.0114183444610414 [Eh]
	 Correlation Energy        =      -1.3378979402283218 [Eh]
	 Total Energy              =    -306.4306601915560577 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088265319224268 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2137020133532497 [Eh]
	 SCS Correlation Energy    =      -1.3225285452756765 [Eh]
	 SCS Total Energy          =    -306.4152907966034149 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:38:00 2018
Module time:
	user time   =      16.57 seconds =       0.28 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =   11683.30 seconds =     194.72 minutes
	system time =     135.90 seconds =       2.27 minutes
	total time  =       3154 seconds =      52.57 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43066019155606)

   ==> 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 Nov 13 11:38:00 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.222926000000     3.204293994002     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13330  B =      0.00453  C =      0.00438 [cm^-1]
  Rotational constants: A =   3996.08805  B =    135.79398  C =    131.33112 [MHz]
  Nuclear repulsion =  383.151621786454996

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9600694537E-07.
  Using Symmetric Orthogonalization.

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


 WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST.
  ==> Iterations <==

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

   @DF-RHF iter   0:    30.56296943207006    3.05630e+01   1.73838e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    27,   11 ]

   @DF-RHF iter   1:  -374.07103358958801   -4.04634e+02   7.46611e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -53.30457732417729    3.20766e+02   9.94845e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   3:  -581.99458581429167   -5.28690e+02   3.60101e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   4:  -445.94314263028133    1.36051e+02   7.76335e-02 DIIS
   @DF-RHF iter   5:  -585.65062092948722   -1.39707e+02   3.01448e-02 DIIS
   @DF-RHF iter   6:  -599.91925521137057   -1.42686e+01   1.18203e-02 DIIS
   @DF-RHF iter   7:  -598.91829646404824    1.00096e+00   1.26891e-02 DIIS
   @DF-RHF iter   8:  -601.50179495526493   -2.58350e+00   3.98453e-03 DIIS
   @DF-RHF iter   9:  -601.69235494838767   -1.90560e-01   1.32067e-03 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.72460241204863   -3.22475e-02   7.12379e-05 SOSCF, nmicro = 12
   @DF-RHF iter  11:  -601.72480358601933   -2.01174e-04   4.34762e-07 SOSCF, nmicro = 11
   @DF-RHF iter  12:  -601.72480358907114   -3.05181e-09   3.65557e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.185115     2Ap   -11.014031     3Ap   -10.996133  
       4Ap   -10.990192     5Ap   -10.967728     6Ap   -10.955607  
       7Ap   -10.948010     8Ap    -7.358837     1App   -5.207150  
       9Ap    -5.207143    10Ap    -5.206685    11Ap    -1.901253  
       2App   -1.901252    12Ap    -1.900721     3App   -1.900720  
      13Ap    -1.900536    14Ap    -1.003949    15Ap    -0.857428  
      16Ap    -0.740987    17Ap    -0.701758    18Ap    -0.551742  
      19Ap    -0.527669    20Ap    -0.501052    21Ap    -0.420242  
      22Ap    -0.365428    23Ap    -0.357038    24Ap    -0.316498  
      25Ap    -0.291420     4App   -0.250020    26Ap    -0.239663  
      27Ap    -0.229629     5App   -0.169777    28Ap    -0.096974  
       6App   -0.082134    29Ap    -0.020898     7App   -0.020603  
      30Ap    -0.012737     8App    0.006240  

    Virtual:                                                              

      31Ap     0.243733    32Ap     0.253841    33Ap     0.258690  
       9App    0.268385    34Ap     0.268756    35Ap     0.286494  
      36Ap     0.302612    37Ap     0.330142    38Ap     0.352392  
      39Ap     0.361546    10App    0.364805    11App    0.372306  
      40Ap     0.392830    12App    0.396912    41Ap     0.400840  
      13App    0.405836    42Ap     0.407828    14App    0.427124  
      43Ap     0.428037    15App    0.446755    44Ap     0.449567  
      45Ap     0.466373    46Ap     0.468079    47Ap     0.475410  
      16App    0.480085    48Ap     0.487810    49Ap     0.498199  
      50Ap     0.500864    51Ap     0.505442    17App    0.511718  
      18App    0.515789    52Ap     0.525489    53Ap     0.527025  
      54Ap     0.539656    55Ap     0.549525    19App    0.561289  
      56Ap     0.561866    57Ap     0.577514    58Ap     0.583505  
      59Ap     0.604030    60Ap     0.614646    20App    0.619111  
      21App    0.625029    61Ap     0.628305    22App    0.634546  
      23App    0.639351    62Ap     0.644426    63Ap     0.651389  
      24App    0.651544    64Ap     0.663989    65Ap     0.677198  
      25App    0.679379    26App    0.684487    66Ap     0.694739  
      27App    0.697887    67Ap     0.699539    28App    0.712152  
      68Ap     0.718810    69Ap     0.730408    70Ap     0.739030  
      71Ap     0.745263    29App    0.746472    72Ap     0.758517  
      73Ap     0.760759    74Ap     0.774681    75Ap     0.785299  
      30App    0.790912    76Ap     0.791524    77Ap     0.792860  
      31App    0.796715    78Ap     0.807035    79Ap     0.813859  
      32App    0.818272    80Ap     0.820449    81Ap     0.824158  
      82Ap     0.828219    33App    0.830051    34App    0.837521  
      83Ap     0.851250    84Ap     0.860781    85Ap     0.879668  
      35App    0.880014    86Ap     0.893652    36App    0.903255  
      37App    0.927933    87Ap     0.934482    38App    0.945508  
      88Ap     0.950242    89Ap     0.976695    90Ap     0.991280  
      39App    0.995896    91Ap     1.002225    92Ap     1.010853  
      93Ap     1.018137    94Ap     1.026528    95Ap     1.030587  
      40App    1.049212    96Ap     1.063532    41App    1.064904  
      42App    1.067556    97Ap     1.071784    98Ap     1.082098  
      99Ap     1.091825   100Ap     1.101504   101Ap     1.115038  
     102Ap     1.121598    43App    1.128643   103Ap     1.138390  
     104Ap     1.146706   105Ap     1.159109    44App    1.176662  
     106Ap     1.180438   107Ap     1.198496   108Ap     1.218593  
     109Ap     1.226818    45App    1.229138   110Ap     1.234711  
     111Ap     1.242954   112Ap     1.285612   113Ap     1.294880  
     114Ap     1.316904    46App    1.316934    47App    1.329460  
     115Ap     1.358265    48App    1.368043   116Ap     1.376662  
     117Ap     1.387172   118Ap     1.390786    49App    1.395500  
     119Ap     1.426123    50App    1.438036    51App    1.485250  
      52App    1.492108   120Ap     1.492158    53App    1.496902  
     121Ap     1.502369    54App    1.503997    55App    1.514445  
     122Ap     1.521731    56App    1.535595   123Ap     1.541562  
     124Ap     1.557296   125Ap     1.585752   126Ap     1.600792  
      57App    1.611078    58App    1.636027   127Ap     1.654964  
     128Ap     1.665908   129Ap     1.674771   130Ap     1.698108  
     131Ap     1.703153    59App    1.740505    60App    1.802757  
     132Ap     1.803945    61App    1.810851   133Ap     1.822195  
     134Ap     1.848205    62App    1.870677   135Ap     1.873102  
     136Ap     1.880769   137Ap     1.890546   138Ap     1.902926  
      63App    1.921109   139Ap     1.931419   140Ap     1.952265  
     141Ap     1.963231   142Ap     1.993376   143Ap     2.023166  
     144Ap     2.071539    64App    2.073784   145Ap     2.083605  
      65App    2.087364    66App    2.111921    67App    2.138263  
     146Ap     2.143591    68App    2.161005   147Ap     2.162638  
     148Ap     2.195829   149Ap     2.215548   150Ap     2.226125  
     151Ap     2.245757   152Ap     2.277806    69App    2.280996  
     153Ap     2.314299    70App    2.319218   154Ap     2.336153  
     155Ap     2.342411   156Ap     2.383560   157Ap     2.419632  
      71App    2.424617    72App    2.434267   158Ap     2.434678  
     159Ap     2.473377   160Ap     2.522931   161Ap     2.589278  
      73App    2.591882   162Ap     2.622447   163Ap     2.658690  
      74App    2.680895   164Ap     2.696556   165Ap     2.723376  
     166Ap     2.749466    75App    2.796625   167Ap     2.828954  
     168Ap     2.871976   169Ap     2.882816   170Ap     2.894786  
      76App    2.966423   171Ap     2.970465   172Ap     2.991910  
     173Ap     3.048458   174Ap     3.075043    77App    3.136962  
     175Ap     3.158993   176Ap     3.189317    78App    3.272082  
      79App    3.278797   177Ap     3.294964    80App    3.298499  
      81App    3.322413    82App    3.360067    83App    3.402741  
     178Ap     3.422875   179Ap     3.440166   180Ap     3.451514  
      84App    3.485806   181Ap     3.512936   182Ap     3.522684  
      85App    3.617482   183Ap     3.631415    86App    3.639864  
     184Ap     3.644421    87App    3.648158   185Ap     3.672636  
     186Ap     3.677346   187Ap     3.707719   188Ap     3.711442  
      88App    3.713971    89App    3.715152   189Ap     3.746016  
      90App    3.779895    91App    3.787983    92App    3.803494  
     190Ap     3.814893   191Ap     3.845615    93App    3.855003  
     192Ap     3.856384    94App    3.859156    95App    3.863017  
     193Ap     3.868246   194Ap     3.886929   195Ap     3.890344  
      96App    3.891979   196Ap     3.898760   197Ap     3.925150  
      97App    3.936184    98App    3.947546   198Ap     3.968534  
      99App    3.987665   199Ap     3.993384   200Ap     4.006944  
     100App    4.019038   201Ap     4.031562   202Ap     4.052831  
     203Ap     4.076182   101App    4.076627   102App    4.083380  
     204Ap     4.088954   205Ap     4.095786   206Ap     4.170885  
     207Ap     4.206042   208Ap     4.219127   209Ap     4.244338  
     103App    4.256492   210Ap     4.276336   104App    4.299671  
     105App    4.303821   106App    4.307984   211Ap     4.314794  
     212Ap     4.352671   107App    4.389346   213Ap     4.409767  
     214Ap     4.434953   215Ap     4.441461   108App    4.462081  
     216Ap     4.490302   109App    4.511676   217Ap     4.530950  
     218Ap     4.569257   110App    4.597364   219Ap     4.606550  
     111App    4.656592   112App    4.668787   220Ap     4.708943  
     221Ap     4.717277   113App    4.763215   114App    4.773546  
     115App    4.789606   222Ap     4.801381   223Ap     4.810693  
     224Ap     4.836426   116App    4.869754   117App    4.887573  
     225Ap     4.896369   226Ap     4.901609   227Ap     4.925680  
     228Ap     4.958505   229Ap     4.982678   230Ap     5.065911  
     231Ap     5.072872   232Ap     5.144396   118App    5.144814  
     233Ap     5.178087   119App    5.220495   234Ap     5.271944  
     120App    5.275288   235Ap     5.317797   121App    5.341992  
     236Ap     5.386100   237Ap     5.393571   238Ap     5.414294  
     122App    5.432055   239Ap     5.437990   240Ap     5.557897  
     123App    5.580981   241Ap     5.599467   242Ap     5.620593  
     243Ap     5.674976   244Ap     5.812572   245Ap     5.841482  
     124App    5.864318   246Ap     5.927627   247Ap     5.938300  
     248Ap     5.981002   249Ap     5.993132   250Ap     6.009079  
     125App    6.011837   251Ap     6.073525   252Ap     6.216056  
     253Ap     6.297363   126App    6.332574   254Ap     6.333309  
     255Ap     6.354988   256Ap     6.463369   257Ap     6.545881  
     258Ap     6.595725   259Ap     6.808686   127App    6.868548  
     260Ap     7.033514   261Ap     7.285818   128App    7.403066  
     262Ap     7.582228   263Ap     7.624316   129App    7.731244  
     264Ap     8.060798   265Ap     8.099749   266Ap    24.403163  
     267Ap    24.494665   268Ap    24.536518   269Ap    24.579731  
     270Ap    24.656942   271Ap    25.312627   130App   35.605340  
     272Ap    35.631686   273Ap    35.709331   274Ap    43.909867  
     275Ap    46.309622   276Ap   119.072313  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.72480358907114

   => Energetics <=

    Nuclear Repulsion Energy =            383.1516217864549958
    One-Electron Energy =               -1717.1678068556886956
    Two-Electron Energy =                 732.2913814801624994
    Total Energy =                       -601.7248035890711435



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   199.5043      Y:   151.3809      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -209.2408      Y:  -157.6199      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.7365      Y:    -6.2390      Z:     0.0000     Total:    11.5639

  Dipole Moment: [D]
     X:   -24.7477      Y:   -15.8579      Z:     0.0000     Total:    29.3926


*** tstop() called on g5 at Tue Nov 13 11:38:58 2018
Module time:
	user time   =     219.94 seconds =       3.67 minutes
	system time =       2.67 seconds =       0.04 minutes
	total time  =         58 seconds =       0.97 minutes
Total time:
	user time   =   11903.27 seconds =     198.39 minutes
	system time =     138.57 seconds =       2.31 minutes
	total time  =       3212 seconds =      53.53 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:38:58 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.7248035890711435 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5411724790928567 [Eh]
	 Opposite-Spin Energy      =      -1.3963390291017717 [Eh]
	 Correlation Energy        =      -1.9375115081946284 [Eh]
	 Total Energy              =    -603.6623150972657186 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1803908263642856 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6756068349221260 [Eh]
	 SCS Correlation Energy    =      -1.8559976612864115 [Eh]
	 SCS Total Energy          =    -603.5808012503575810 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:39:04 2018
Module time:
	user time   =      20.40 seconds =       0.34 minutes
	system time =       0.65 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =   11923.67 seconds =     198.73 minutes
	system time =     139.22 seconds =       2.32 minutes
	total time  =       3218 seconds =      53.63 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.66231509726572)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.767607722284        0.000000000000        0.000000000000
        2     -603.662315097266       66.072122479033       66.072122479033

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    66.072122
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 Nov 13 11:39:05 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.272926000000     3.290896534381     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13253  B =      0.00438  C =      0.00424 [cm^-1]
  Rotational constants: A =   3973.09135  B =    131.39629  C =    127.18993 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9670087280E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.93611756118577    3.52936e+02   1.73230e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -27.89301223549221   -3.80829e+02   4.33756e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.75712604511645   -2.24864e+02   5.74170e-02 DIIS
   @DF-RHF iter   3:  -265.90998438862897   -1.31529e+01   5.20759e-02 DIIS
   @DF-RHF iter   4:  -267.97782675230485   -2.06784e+00   5.10256e-02 DIIS
   @DF-RHF iter   5:  -269.02229051780813   -1.04446e+00   5.08854e-02 DIIS
   @DF-RHF iter   6:  -268.96205749489053    6.02330e-02   5.08461e-02 DIIS
   @DF-RHF iter   7:  -271.39394250736302   -2.43189e+00   4.99798e-02 DIIS
   @DF-RHF iter   8:  -271.41777711256805   -2.38346e-02   4.99925e-02 DIIS
   @DF-RHF iter   9:  -281.70333709202242   -1.02856e+01   4.14346e-02 DIIS
   @DF-RHF iter  10:  -290.23837477984870   -8.53504e+00   2.91462e-02 DIIS
   @DF-RHF iter  11:  -292.39334381423123   -2.15497e+00   2.29805e-02 DIIS
   @DF-RHF iter  12:  -295.98025850726833   -3.58691e+00   8.80017e-03 DIIS
   @DF-RHF iter  13:  -296.72608275340269   -7.45824e-01   1.20137e-03 SOSCF, nmicro = 8
   @DF-RHF iter  14:  -296.74321432455474   -1.71316e-02   8.14328e-05 SOSCF, nmicro = 9
   @DF-RHF iter  15:  -296.74359521798578   -3.80893e-04   2.11661e-06 SOSCF, nmicro = 9
   @DF-RHF iter  16:  -296.74359552767373   -3.09688e-07   1.96316e-09 SOSCF, nmicro = 9
   @DF-RHF iter  17:  -296.74359552767396   -2.27374e-13   3.13859e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464645     2Ap    -5.312830     3Ap    -5.312828  
       1App   -5.312828     4Ap    -2.006730     5Ap    -2.006729  
       2App   -2.006727     6Ap    -2.006723     3App   -2.006723  
       7Ap    -0.607709     4App   -0.126108     8Ap    -0.126093  
       9Ap    -0.126059  

    Virtual:                                                              

      10Ap     0.110822    11Ap     0.138569    12Ap     0.152986  
      13Ap     0.172663    14Ap     0.176470     5App    0.184048  
      15Ap     0.193581    16Ap     0.198779     6App    0.212865  
      17Ap     0.214009    18Ap     0.243664    19Ap     0.246150  
       7App    0.251006    20Ap     0.262605     8App    0.275414  
      21Ap     0.281258    22Ap     0.285452    23Ap     0.293175  
      24Ap     0.301515    25Ap     0.320726     9App    0.324847  
      26Ap     0.334396    10App    0.341674    27Ap     0.343161  
      28Ap     0.346636    11App    0.356517    29Ap     0.358821  
      30Ap     0.365660    12App    0.370234    31Ap     0.374695  
      32Ap     0.392499    13App    0.393997    33Ap     0.399720  
      34Ap     0.404365    35Ap     0.409969    36Ap     0.418689  
      14App    0.423355    37Ap     0.438586    15App    0.445000  
      16App    0.468728    38Ap     0.469397    39Ap     0.474269  
      17App    0.481636    40Ap     0.489581    41Ap     0.504005  
      42Ap     0.514807    18App    0.517314    43Ap     0.522988  
      44Ap     0.533075    19App    0.533444    20App    0.539236  
      45Ap     0.553499    46Ap     0.555957    21App    0.566804  
      47Ap     0.571393    48Ap     0.577124    49Ap     0.586972  
      50Ap     0.599035    51Ap     0.610839    52Ap     0.615459  
      22App    0.617424    23App    0.619600    53Ap     0.622916  
      54Ap     0.637554    55Ap     0.639340    24App    0.642240  
      25App    0.646222    56Ap     0.646682    57Ap     0.655291  
      58Ap     0.675483    59Ap     0.679022    26App    0.684472  
      60Ap     0.691485    27App    0.695992    61Ap     0.700947  
      62Ap     0.712467    28App    0.715493    63Ap     0.717071  
      29App    0.725677    64Ap     0.727173    65Ap     0.741186  
      30App    0.741200    66Ap     0.754795    67Ap     0.773365  
      31App    0.777556    68Ap     0.785052    32App    0.796142  
      33App    0.822199    69Ap     0.825714    70Ap     0.831407  
      71Ap     0.837376    34App    0.846804    35App    0.862923  
      72Ap     0.864727    73Ap     0.878016    36App    0.879238  
      74Ap     0.885719    75Ap     0.887783    76Ap     0.911563  
      77Ap     0.921161    78Ap     0.932385    37App    0.954913  
      79Ap     0.964063    80Ap     1.006724    38App    1.014790  
      81Ap     1.016434    82Ap     1.022379    83Ap     1.035967  
      84Ap     1.049559    85Ap     1.069206    86Ap     1.082350  
      87Ap     1.106726    88Ap     1.118203    89Ap     1.145782  
      90Ap     1.167999    39App    1.177934    91Ap     1.184710  
      40App    1.187252    92Ap     1.204313    93Ap     1.238436  
      41App    1.256969    94Ap     1.272148    95Ap     1.286039  
      96Ap     1.299480    42App    1.310186    43App    1.339512  
      97Ap     1.348776    44App    1.387596    98Ap     1.388578  
      45App    1.389677    99Ap     1.390140    46App    1.394665  
     100Ap     1.402593    47App    1.415275   101Ap     1.417970  
      48App    1.431675   102Ap     1.435375    49App    1.447648  
     103Ap     1.455673    50App    1.459391   104Ap     1.466072  
      51App    1.483420   105Ap     1.492962   106Ap     1.516545  
      52App    1.517628   107Ap     1.543832   108Ap     1.570026  
     109Ap     1.575263   110Ap     1.603490    53App    1.613788  
     111Ap     1.636437    54App    1.638431   112Ap     1.658840  
      55App    1.664831   113Ap     1.674275   114Ap     1.683791  
      56App    1.695473   115Ap     1.701623    57App    1.702978  
      58App    1.709286   116Ap     1.715407   117Ap     1.736028  
     118Ap     1.753357   119Ap     1.786005   120Ap     1.812261  
     121Ap     1.830441   122Ap     1.848076   123Ap     1.897382  
      59App    1.918632   124Ap     1.944333    60App    1.947601  
      61App    1.970159   125Ap     1.988514    62App    1.998102  
     126Ap     2.007338   127Ap     2.029606    63App    2.031991  
     128Ap     2.040509    64App    2.055935   129Ap     2.085001  
     130Ap     2.100893   131Ap     2.128035   132Ap     2.141533  
      65App    2.148074   133Ap     2.156546   134Ap     2.161357  
     135Ap     2.211153    66App    2.252194   136Ap     2.278818  
     137Ap     2.283213   138Ap     2.314564   139Ap     2.354966  
     140Ap     2.392817   141Ap     2.405045    67App    2.411587  
     142Ap     2.414311   143Ap     2.430488   144Ap     2.463565  
     145Ap     2.514299   146Ap     2.595808   147Ap     2.656477  
     148Ap     2.690571   149Ap     2.702236    68App    2.788162  
     150Ap     2.825803   151Ap     2.847425   152Ap     2.874779  
     153Ap     2.928306   154Ap     3.001458    69App    3.056677  
     155Ap     3.210954   156Ap     3.293542    70App    3.431322  
     157Ap     3.533840   158Ap     3.549673    71App    3.554817  
      72App    3.576671   159Ap     3.580401   160Ap     3.619884  
      73App    3.665757    74App    3.679197    75App    3.701432  
      76App    3.711902   161Ap     3.744668    77App    3.749410  
     162Ap     3.750370    78App    3.751514    79App    3.756011  
     163Ap     3.760799   164Ap     3.780591    80App    3.790536  
     165Ap     3.795351   166Ap     3.825783   167Ap     3.831947  
      81App    3.846666   168Ap     3.875818   169Ap     3.976626  
     170Ap     4.009662    82App    4.049536    83App    4.132996  
     171Ap     4.135165   172Ap     4.157224    84App    4.177667  
      85App    4.192003   173Ap     4.195282   174Ap     4.214485  
     175Ap     4.217502   176Ap     4.224185    86App    4.240113  
     177Ap     4.243881   178Ap     4.251045    87App    4.288164  
      88App    4.325563   179Ap     4.330985   180Ap     4.354166  
      89App    4.355303    90App    4.363444    91App    4.369814  
      92App    4.373994   181Ap     4.377909   182Ap     4.386055  
      93App    4.415256   183Ap     4.425058   184Ap     4.467104  
     185Ap     4.505440   186Ap     4.558605   187Ap     4.619537  
     188Ap     4.643842   189Ap     4.666803   190Ap     4.683945  
     191Ap     4.701654   192Ap     4.706148    94App    4.707642  
     193Ap     4.744995    95App    4.745169   194Ap     4.769854  
      96App    4.786190   195Ap     4.792960    97App    4.796320  
      98App    4.800060   196Ap     4.806876    99App    4.814823  
     100App    4.828802   197Ap     4.833743   101App    4.835583  
     198Ap     4.836947   102App    4.852200   199Ap     4.898157  
     200Ap     4.913259   201Ap     4.940452   103App    4.941903  
     104App    4.956606   202Ap     4.997097   203Ap     5.013106  
     204Ap     5.018290   105App    5.028896   205Ap     5.034782  
     106App    5.061271   206Ap     5.064771   207Ap     5.074933  
     107App    5.104347   208Ap     5.124652   108App    5.142807  
     209Ap     5.145739   109App    5.155321   210Ap     5.164265  
     211Ap     5.194188   110App    5.194876   111App    5.210590  
     212Ap     5.271710   213Ap     5.308872   214Ap     5.353052  
     112App    5.364382   113App    5.394501   114App    5.484777  
     115App    5.500149   215Ap     5.519678   116App    5.527597  
     216Ap     5.595619   217Ap     5.603828   218Ap     5.639045  
     117App    5.780020   219Ap     5.790312   118App    5.796059  
     220Ap     5.846774   221Ap     5.890157   119App    5.908106  
     222Ap     5.979126   120App    5.999700   121App    6.027356  
     122App    6.112202   223Ap     6.120258   224Ap     6.148200  
     225Ap     6.213169   226Ap     6.324196   227Ap     6.329463  
     123App    6.367755   228Ap     6.444654   229Ap     6.470162  
     230Ap     6.529620   231Ap     6.562887   232Ap     6.616562  
     124App    6.618084   233Ap     6.788105   234Ap     6.840635  
     235Ap     6.978139   125App    7.012809   236Ap     7.112335  
     237Ap     7.175863   238Ap     7.192058   239Ap     7.241348  
     240Ap     7.308472   241Ap     7.380791   242Ap     7.574892  
     243Ap     7.647637   126App    7.753015   244Ap     7.777904  
     245Ap     7.806592   246Ap     7.855367   247Ap     7.859158  
     248Ap     7.995371   249Ap     8.068653   250Ap     8.218675  
     251Ap     8.270910   252Ap     8.317104   253Ap     8.499658  
     127App    9.359907   254Ap     9.704936   128App    9.764640  
     255Ap     9.896203   256Ap     9.972831   129App   10.056375  
     257Ap    10.477255   258Ap    10.712578   259Ap    10.920366  
     260Ap    11.030545   261Ap    11.048412   262Ap    11.097030  
     263Ap    11.525860   264Ap    12.026202   265Ap    19.757056  
     130App   35.499391   266Ap    35.521744   267Ap    35.595420  
     268Ap    43.796330   269Ap    66.767477   270Ap    66.862920  
     271Ap    66.896387   272Ap    66.987961   273Ap    67.038629  
     274Ap    67.736570   275Ap   118.964490   276Ap   127.371880  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74359552767396

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6417308686447996
    Two-Electron Energy =                 227.8981353409708390
    Total Energy =                       -296.7435955276739605



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   201.8665      Y:   155.4723      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -209.9419      Y:  -161.6913      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.0754      Y:    -6.2189      Z:     0.0000     Total:    10.1925

  Dipole Moment: [D]
     X:   -20.5256      Y:   -15.8069      Z:     0.0000     Total:    25.9068


*** tstop() called on g5 at Tue Nov 13 11:40:04 2018
Module time:
	user time   =     183.90 seconds =       3.06 minutes
	system time =       1.26 seconds =       0.02 minutes
	total time  =         59 seconds =       0.98 minutes
Total time:
	user time   =   12108.27 seconds =     201.80 minutes
	system time =     140.49 seconds =       2.34 minutes
	total time  =       3278 seconds =      54.63 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:40:04 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435955276739605 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2119903086285883 [Eh]
	 Opposite-Spin Energy      =      -0.3811609598795171 [Eh]
	 Correlation Energy        =      -0.5931512685081054 [Eh]
	 Total Energy              =    -297.3367467961820694 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706634362095294 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4573931518554206 [Eh]
	 SCS Correlation Energy    =      -0.5280565880649499 [Eh]
	 SCS Total Energy          =    -297.2716521157389025 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:40:10 2018
Module time:
	user time   =      14.49 seconds =       0.24 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =   12122.76 seconds =     202.05 minutes
	system time =     140.92 seconds =       2.35 minutes
	total time  =       3284 seconds =      54.73 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33674679618207)

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


*** tstart() called on g5
*** at Tue Nov 13 11:40:10 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           4.272926000000     3.290896534381     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13253  B =      0.00438  C =      0.00424 [cm^-1]
  Rotational constants: A =   3973.09135  B =    131.39629  C =    127.18993 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9670087280E-07.
  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:  -311.02808281819142   -3.11028e+02   3.01864e-02 
   @DF-RHF iter   1:  -304.81950588292909    6.20858e+00   4.28867e-03 
   @DF-RHF iter   2:  -305.00200224564219   -1.82496e-01   2.93544e-03 DIIS
   @DF-RHF iter   3:  -305.08295394241782   -8.09517e-02   8.17700e-04 DIIS
   @DF-RHF iter   4:  -305.09190382089321   -8.94988e-03   2.04223e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09276241707846   -8.58596e-04   1.05664e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09276243841384   -2.13354e-08   1.05942e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09276243841356    2.84217e-13   3.29744e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287474     2Ap   -11.110300     3Ap   -11.081255  
       4Ap   -11.081245     5Ap   -11.054641     6Ap   -11.044637  
       7Ap   -11.044612     8Ap    -1.106116     9Ap    -0.946689  
      10Ap    -0.830862    11Ap    -0.792806    12Ap    -0.642708  
      13Ap    -0.617755    14Ap    -0.509107    15Ap    -0.456941  
      16Ap    -0.448983    17Ap    -0.405659    18Ap    -0.387088  
       1App   -0.344195    19Ap    -0.333971    20Ap    -0.323028  
       2App   -0.265628    21Ap    -0.196974     3App   -0.170984  
       4App   -0.089545  

    Virtual:                                                              

      22Ap     0.113458    23Ap     0.134874     5App    0.137777  
      24Ap     0.181521    25Ap     0.190289    26Ap     0.199831  
      27Ap     0.214855    28Ap     0.228796    29Ap     0.253159  
      30Ap     0.261376     6App    0.270785    31Ap     0.270995  
       7App    0.277576    32Ap     0.283645     8App    0.298836  
      33Ap     0.298902    34Ap     0.304079     9App    0.310690  
      10App    0.311680    35Ap     0.318951    36Ap     0.327041  
      11App    0.332330    12App    0.338144    37Ap     0.343662  
      38Ap     0.354521    39Ap     0.361788    13App    0.368115  
      40Ap     0.392453    41Ap     0.398873    42Ap     0.413204  
      43Ap     0.417440    14App    0.423457    44Ap     0.431043  
      15App    0.436200    45Ap     0.438161    46Ap     0.450624  
      47Ap     0.460613    16App    0.465436    48Ap     0.466089  
      49Ap     0.485344    50Ap     0.493781    51Ap     0.499658  
      52Ap     0.503715    53Ap     0.525289    17App    0.541966  
      54Ap     0.542791    55Ap     0.544234    18App    0.545046  
      19App    0.559136    56Ap     0.562163    20App    0.566430  
      57Ap     0.572298    21App    0.576947    22App    0.583786  
      58Ap     0.587475    23App    0.594936    59Ap     0.599309  
      60Ap     0.607797    24App    0.622844    61Ap     0.632117  
      62Ap     0.637040    25App    0.647499    63Ap     0.648311  
      64Ap     0.655311    65Ap     0.670225    66Ap     0.673893  
      67Ap     0.693328    68Ap     0.695736    26App    0.701809  
      69Ap     0.706421    70Ap     0.711945    27App    0.716532  
      71Ap     0.727775    72Ap     0.732051    73Ap     0.740525  
      74Ap     0.745018    28App    0.748510    29App    0.763905  
      75Ap     0.768905    30App    0.792087    76Ap     0.792175  
      77Ap     0.803667    31App    0.806993    78Ap     0.816518  
      32App    0.819831    79Ap     0.832487    33App    0.832603  
      34App    0.841265    80Ap     0.845013    35App    0.861708  
      81Ap     0.869061    36App    0.894687    82Ap     0.899016  
      83Ap     0.903803    84Ap     0.917766    85Ap     0.927741  
      86Ap     0.931581    87Ap     0.938535    88Ap     0.949421  
      37App    0.951012    89Ap     0.962646    38App    0.974362  
      90Ap     0.974951    39App    0.978952    91Ap     0.991832  
      92Ap     1.002449    93Ap     1.008639    94Ap     1.016771  
      95Ap     1.036460    40App    1.041768    96Ap     1.044009  
      97Ap     1.053544    98Ap     1.064864    99Ap     1.080855  
      41App    1.089271   100Ap     1.089883   101Ap     1.121849  
     102Ap     1.131853    42App    1.138431   103Ap     1.141387  
     104Ap     1.143704   105Ap     1.157519   106Ap     1.201990  
     107Ap     1.215516    43App    1.232586    44App    1.243551  
     108Ap     1.268860    45App    1.272742   109Ap     1.289090  
     110Ap     1.297020   111Ap     1.299247    46App    1.305793  
     112Ap     1.328563    47App    1.338636   113Ap     1.386404  
      48App    1.403461   114Ap     1.415935    49App    1.419470  
      50App    1.430837   115Ap     1.484704   116Ap     1.501253  
      51App    1.518386    52App    1.543029   117Ap     1.559450  
     118Ap     1.567135   119Ap     1.586891   120Ap     1.591754  
     121Ap     1.612092    53App    1.650216   122Ap     1.715018  
      54App    1.715204   123Ap     1.723412    55App    1.778897  
     124Ap     1.780228   125Ap     1.794381   126Ap     1.801923  
     127Ap     1.814448    56App    1.829310   128Ap     1.840727  
     129Ap     1.858255   130Ap     1.867689   131Ap     1.909796  
     132Ap     1.975065    57App    1.983640    58App    1.991151  
     133Ap     1.996198    59App    2.021359   134Ap     2.061771  
      60App    2.075077    61App    2.085849   135Ap     2.087162  
     136Ap     2.092361    62App    2.097023    63App    2.104534  
     137Ap     2.105794   138Ap     2.121960   139Ap     2.136041  
     140Ap     2.150520   141Ap     2.160117    64App    2.191712  
     142Ap     2.196243   143Ap     2.207387   144Ap     2.225767  
      65App    2.229747   145Ap     2.247912   146Ap     2.255244  
     147Ap     2.295447   148Ap     2.323772    66App    2.334074  
      67App    2.340716   149Ap     2.342956   150Ap     2.380521  
     151Ap     2.408253    68App    2.421700   152Ap     2.428803  
      69App    2.434503   153Ap     2.486344    70App    2.498295  
     154Ap     2.507305   155Ap     2.515935   156Ap     2.541593  
     157Ap     2.570874    71App    2.584025   158Ap     2.605790  
     159Ap     2.634887   160Ap     2.660907    72App    2.702467  
     161Ap     2.734851   162Ap     2.779357   163Ap     2.787040  
     164Ap     2.802531    73App    2.875948   165Ap     2.879580  
     166Ap     2.901406   167Ap     2.957728   168Ap     2.973981  
      74App    3.046725   169Ap     3.062018   170Ap     3.098007  
      75App    3.181686    76App    3.189524   171Ap     3.200712  
      77App    3.208358    78App    3.234032    79App    3.269985  
      80App    3.310995   172Ap     3.330932   173Ap     3.354028  
     174Ap     3.364805    81App    3.391069   175Ap     3.423477  
     176Ap     3.429661    82App    3.529369   177Ap     3.538722  
      83App    3.551629   178Ap     3.553888    84App    3.555954  
     179Ap     3.579231   180Ap     3.586094    85App    3.619466  
     181Ap     3.619812   182Ap     3.621253    86App    3.623879  
     183Ap     3.656779    87App    3.692921    88App    3.696499  
      89App    3.711749   184Ap     3.725809   185Ap     3.755610  
     186Ap     3.797690    90App    3.801609   187Ap     3.826326  
      91App    3.845888    92App    3.856361   188Ap     3.878525  
      93App    3.896973   189Ap     3.903147   190Ap     3.915707  
      94App    3.926979   191Ap     3.942021   192Ap     3.955774  
      95App    3.983197   193Ap     3.987378    96App    3.991092  
     194Ap     3.996577   195Ap     4.005187   196Ap     4.077144  
     197Ap     4.113507   198Ap     4.127347   199Ap     4.140815  
      97App    4.165667   200Ap     4.185262    98App    4.210000  
      99App    4.214259   100App    4.216665   201Ap     4.224490  
     202Ap     4.266255   101App    4.298523   203Ap     4.317847  
     204Ap     4.342621   205Ap     4.345246   102App    4.370144  
     206Ap     4.379528   207Ap     4.398730   103App    4.425999  
     208Ap     4.439023   209Ap     4.477802   104App    4.507576  
     210Ap     4.517689   105App    4.569439   106App    4.571964  
     211Ap     4.618544   212Ap     4.623433   107App    4.673818  
     108App    4.684181   109App    4.697952   213Ap     4.711770  
     214Ap     4.718930   215Ap     4.746035   110App    4.778378  
     111App    4.797681   216Ap     4.809884   217Ap     4.813371  
     218Ap     4.839171   219Ap     4.867785   220Ap     4.890886  
     221Ap     4.976831   222Ap     4.977592   112App    5.054523  
     223Ap     5.090026   113App    5.133856   224Ap     5.178967  
     114App    5.184863   225Ap     5.227095   115App    5.252571  
     226Ap     5.298347   227Ap     5.302500   228Ap     5.317691  
     116App    5.340990   229Ap     5.347250   230Ap     5.465531  
     117App    5.489390   231Ap     5.498594   232Ap     5.528198  
     233Ap     5.585575   234Ap     5.721923   235Ap     5.749133  
     118App    5.775343   236Ap     5.842100   237Ap     5.846160  
     238Ap     5.890738   239Ap     5.897002   119App    5.908133  
     240Ap     5.913128   241Ap     5.981331   242Ap     6.119336  
     243Ap     6.205968   120App    6.228998   244Ap     6.239079  
     245Ap     6.264544   246Ap     6.372514   247Ap     6.453602  
     248Ap     6.502579   249Ap     6.715213   121App    6.766544  
     250Ap     6.941172   251Ap     7.185198   122App    7.298138  
     252Ap     7.475506   253Ap     7.525829   123App    7.627337  
     254Ap     7.955682   255Ap     7.993720   124App   10.254056  
     256Ap    10.284080   125App   10.311088   257Ap    10.311661  
     126App   10.313215   127App   10.315807   258Ap    10.317848  
     259Ap    10.331993   260Ap    10.337650   261Ap    10.384321  
     128App   12.790769   262Ap    12.796306   129App   12.807805  
     263Ap    12.850177   264Ap    12.871117   265Ap    17.190056  
     266Ap    24.313550   267Ap    24.404457   268Ap    24.445398  
     269Ap    24.486518   270Ap    24.565529   271Ap    25.221995  
     272Ap    46.206062   130App   84.246302   273Ap    84.272569  
     274Ap    84.359381   275Ap    88.380433   276Ap   289.167654  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09276243841356

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1616781743064166
    Two-Electron Energy =                 371.0076349871559955
    Total Energy =                       -305.0927624384135584



Properties 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:    -2.0478      Y:    -0.0010      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0479      Y:    -0.0010      Z:     0.0000     Total:     2.0479

  Dipole Moment: [D]
     X:    -5.2051      Y:    -0.0026      Z:     0.0000     Total:     5.2051


*** tstop() called on g5 at Tue Nov 13 11:40:55 2018
Module time:
	user time   =     170.60 seconds =       2.84 minutes
	system time =       1.71 seconds =       0.03 minutes
	total time  =         45 seconds =       0.75 minutes
Total time:
	user time   =   12293.37 seconds =     204.89 minutes
	system time =     142.63 seconds =       2.38 minutes
	total time  =       3329 seconds =      55.48 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:40:55 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927624384135584 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264770196917526 [Eh]
	 Opposite-Spin Energy      =      -1.0114069499933620 [Eh]
	 Correlation Energy        =      -1.3378839696851146 [Eh]
	 Total Energy              =    -306.4306464080986530 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088256732305842 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2136883399920344 [Eh]
	 SCS Correlation Energy    =      -1.3225140132226185 [Eh]
	 SCS Total Energy          =    -306.4152764516362026 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:41:00 2018
Module time:
	user time   =      16.66 seconds =       0.28 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =   12310.03 seconds =     205.17 minutes
	system time =     143.17 seconds =       2.39 minutes
	total time  =       3334 seconds =      55.57 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43064640809865)

   ==> 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 Nov 13 11:41:00 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.272926000000     3.290896534381     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13253  B =      0.00438  C =      0.00424 [cm^-1]
  Rotational constants: A =   3973.09135  B =    131.39629  C =    127.18993 [MHz]
  Nuclear repulsion =  380.817524558855212

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9670087280E-07.
  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:    30.53286154037158    3.05329e+01   1.74013e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    27,   11 ]

   @DF-RHF iter   1:  -373.84335639962262   -4.04376e+02   7.46184e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -50.98559137972745    3.22858e+02   9.93451e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   3:  -581.93959798324886   -5.30954e+02   3.59511e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   4:  -429.00626264309824    1.52933e+02   8.00888e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   5:  -575.37204938242269   -1.46366e+02   2.84209e-02 DIIS
   @DF-RHF iter   6:  -588.17266282974515   -1.28006e+01   2.44389e-02 DIIS
   @DF-RHF iter   7:  -601.24697173044217   -1.30743e+01   6.38501e-03 DIIS
   @DF-RHF iter   8:  -601.67005281839465   -4.23081e-01   2.46491e-03 SOSCF, nmicro = 12
   @DF-RHF iter   9:  -601.72699339878091   -5.69406e-02   8.91304e-05 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.72722567688913   -2.32278e-04   1.36089e-06 SOSCF, nmicro = 12
   @DF-RHF iter  11:  -601.72722571282929   -3.59402e-08   2.54329e-10 SOSCF, nmicro = 11
   @DF-RHF iter  12:  -601.72722571282964   -3.41061e-13   3.72025e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.186616     2Ap   -11.015286     3Ap   -10.997126  
       4Ap   -10.991273     5Ap   -10.968750     6Ap   -10.956690  
       7Ap   -10.949262     8Ap    -7.360729     1App   -5.209037  
       9Ap    -5.209033    10Ap    -5.208593    11Ap    -1.903129  
       2App   -1.903128    12Ap    -1.902623     3App   -1.902619  
      13Ap    -1.902445    14Ap    -1.005323    15Ap    -0.858493  
      16Ap    -0.742060    17Ap    -0.702868    18Ap    -0.552831  
      19Ap    -0.528737    20Ap    -0.502935    21Ap    -0.421288  
      22Ap    -0.366524    23Ap    -0.358161    24Ap    -0.317539  
      25Ap    -0.292599     4App   -0.251187    26Ap    -0.240824  
      27Ap    -0.230772     5App   -0.171023    28Ap    -0.097955  
       6App   -0.083176    29Ap    -0.022704     7App   -0.022433  
      30Ap    -0.015465     8App    0.004987  

    Virtual:                                                              

      31Ap     0.243807    32Ap     0.253383    33Ap     0.258544  
       9App    0.267850    34Ap     0.268207    35Ap     0.285956  
      36Ap     0.301883    37Ap     0.329321    38Ap     0.351749  
      39Ap     0.360261    10App    0.363824    11App    0.371033  
      40Ap     0.391947    12App    0.395976    41Ap     0.400099  
      13App    0.405115    42Ap     0.405865    14App    0.426155  
      43Ap     0.426843    15App    0.445304    44Ap     0.447843  
      45Ap     0.464259    46Ap     0.467042    47Ap     0.474072  
      16App    0.477666    48Ap     0.487371    49Ap     0.497513  
      50Ap     0.500046    51Ap     0.504628    17App    0.510474  
      18App    0.514788    52Ap     0.523193    53Ap     0.526087  
      54Ap     0.538773    55Ap     0.548054    19App    0.559488  
      56Ap     0.560601    57Ap     0.576577    58Ap     0.582430  
      59Ap     0.601991    60Ap     0.613427    20App    0.618344  
      21App    0.623987    61Ap     0.627202    22App    0.633638  
      23App    0.638162    62Ap     0.642433    63Ap     0.650000  
      24App    0.650427    64Ap     0.663113    65Ap     0.676215  
      25App    0.678439    26App    0.682171    66Ap     0.693150  
      27App    0.695047    67Ap     0.696259    28App    0.711047  
      68Ap     0.717916    69Ap     0.729755    70Ap     0.737643  
      71Ap     0.743478    29App    0.745110    72Ap     0.756960  
      73Ap     0.759531    74Ap     0.773154    75Ap     0.784327  
      76Ap     0.789072    30App    0.789965    77Ap     0.792412  
      31App    0.796848    78Ap     0.804753    79Ap     0.812458  
      32App    0.816808    80Ap     0.819377    81Ap     0.822800  
      82Ap     0.826169    33App    0.827935    34App    0.836867  
      83Ap     0.849670    84Ap     0.857125    85Ap     0.873778  
      35App    0.878396    86Ap     0.891366    36App    0.902029  
      37App    0.926041    87Ap     0.931181    38App    0.943299  
      88Ap     0.949029    89Ap     0.973974    90Ap     0.990329  
      39App    0.993395    91Ap     1.000442    92Ap     1.008730  
      93Ap     1.016979    94Ap     1.023772    95Ap     1.029111  
      40App    1.045846    96Ap     1.062532    41App    1.063332  
      42App    1.066191    97Ap     1.068644    98Ap     1.080387  
      99Ap     1.089479   100Ap     1.100229   101Ap     1.111776  
     102Ap     1.120563    43App    1.127488   103Ap     1.136932  
     104Ap     1.144892   105Ap     1.157535    44App    1.175653  
     106Ap     1.179113   107Ap     1.194596   108Ap     1.216695  
     109Ap     1.225467    45App    1.227391   110Ap     1.233889  
     111Ap     1.242086   112Ap     1.277272   113Ap     1.292833  
     114Ap     1.314828    46App    1.316014    47App    1.328371  
     115Ap     1.357717    48App    1.366880   116Ap     1.375352  
     117Ap     1.385651   118Ap     1.390145    49App    1.394419  
     119Ap     1.424691    50App    1.436521    51App    1.483875  
      52App    1.490385   120Ap     1.490417    53App    1.495123  
     121Ap     1.497319    54App    1.501352    55App    1.512189  
     122Ap     1.515905    56App    1.531440   123Ap     1.535022  
     124Ap     1.552098   125Ap     1.583489   126Ap     1.600157  
      57App    1.609768    58App    1.634573   127Ap     1.653470  
     128Ap     1.662994   129Ap     1.673194   130Ap     1.693693  
     131Ap     1.701360    59App    1.739409   132Ap     1.801819  
      60App    1.802521    61App    1.807452   133Ap     1.819340  
     134Ap     1.841309    62App    1.869348   135Ap     1.871849  
     136Ap     1.878835   137Ap     1.889373   138Ap     1.901231  
      63App    1.919940   139Ap     1.929088   140Ap     1.948342  
     141Ap     1.960435   142Ap     1.988691   143Ap     2.012770  
     144Ap     2.068672    64App    2.072641   145Ap     2.083351  
      65App    2.086011    66App    2.110935    67App    2.135643  
     146Ap     2.139998    68App    2.156320   147Ap     2.159207  
     148Ap     2.193643   149Ap     2.206097   150Ap     2.223189  
     151Ap     2.240485   152Ap     2.276233    69App    2.279669  
     153Ap     2.313087    70App    2.317140   154Ap     2.334695  
     155Ap     2.341233   156Ap     2.382595   157Ap     2.416368  
      71App    2.423405    72App    2.431354   158Ap     2.433399  
     159Ap     2.471317   160Ap     2.517800   161Ap     2.587473  
      73App    2.589348   162Ap     2.620670   163Ap     2.657807  
      74App    2.679551   164Ap     2.694485   165Ap     2.721844  
     166Ap     2.745610    75App    2.795414   167Ap     2.827250  
     168Ap     2.870463   169Ap     2.880819   170Ap     2.892396  
      76App    2.965107   171Ap     2.969174   172Ap     2.990497  
     173Ap     3.047148   174Ap     3.073517    77App    3.135788  
     175Ap     3.156735   176Ap     3.187856    78App    3.270992  
      79App    3.277659   177Ap     3.293605    80App    3.297295  
      81App    3.321352    82App    3.358967    83App    3.401527  
     178Ap     3.420803   179Ap     3.439058   180Ap     3.450163  
      84App    3.484515   181Ap     3.511908   182Ap     3.521395  
      85App    3.616390   183Ap     3.629842    86App    3.638782  
     184Ap     3.642885    87App    3.647068   185Ap     3.671374  
     186Ap     3.676155   187Ap     3.706624   188Ap     3.709802  
      88App    3.712710    89App    3.714039   189Ap     3.744931  
      90App    3.778810    91App    3.786752    92App    3.802399  
     190Ap     3.812346   191Ap     3.843987    93App    3.853018  
     192Ap     3.854087    94App    3.856246    95App    3.859925  
     193Ap     3.863257   194Ap     3.880939   195Ap     3.889584  
      96App    3.890833   196Ap     3.894428   197Ap     3.922813  
      97App    3.935034    98App    3.946364   198Ap     3.967529  
      99App    3.986366   199Ap     3.992145   200Ap     4.005510  
     100App    4.017773   201Ap     4.029927   202Ap     4.050251  
     203Ap     4.074457   101App    4.075293   102App    4.081897  
     204Ap     4.087632   205Ap     4.094477   206Ap     4.169845  
     207Ap     4.204659   208Ap     4.217872   209Ap     4.242012  
     103App    4.255394   210Ap     4.274908   104App    4.298621  
     105App    4.302685   106App    4.306727   211Ap     4.313538  
     212Ap     4.351520   107App    4.388029   213Ap     4.407932  
     214Ap     4.433750   215Ap     4.440065   108App    4.460808  
     216Ap     4.488791   109App    4.510565   217Ap     4.529509  
     218Ap     4.567923   110App    4.596191   219Ap     4.605413  
     111App    4.655512   112App    4.667365   220Ap     4.707224  
     221Ap     4.715729   113App    4.762130   114App    4.772382  
     115App    4.788439   222Ap     4.800117   223Ap     4.809369  
     224Ap     4.834411   116App    4.868439   117App    4.886412  
     225Ap     4.895192   226Ap     4.900305   227Ap     4.924124  
     228Ap     4.956534   229Ap     4.980019   230Ap     5.064578  
     231Ap     5.071514   232Ap     5.135011   118App    5.143695  
     233Ap     5.177055   119App    5.219488   234Ap     5.270269  
     120App    5.274165   235Ap     5.316306   121App    5.340916  
     236Ap     5.384998   237Ap     5.392180   238Ap     5.410373  
     122App    5.430942   239Ap     5.435748   240Ap     5.556552  
     123App    5.579832   241Ap     5.597225   242Ap     5.618519  
     243Ap     5.673893   244Ap     5.811190   245Ap     5.840016  
     124App    5.863244   246Ap     5.926524   247Ap     5.937002  
     248Ap     5.979661   249Ap     5.991832   250Ap     6.007805  
     125App    6.010417   251Ap     6.072054   252Ap     6.214570  
     253Ap     6.296109   126App    6.331102   254Ap     6.332186  
     255Ap     6.353737   256Ap     6.461983   257Ap     6.544607  
     258Ap     6.594290   259Ap     6.807007   127App    6.867011  
     260Ap     7.032043   261Ap     7.284267   128App    7.400755  
     262Ap     7.578379   263Ap     7.622863   129App    7.729759  
     264Ap     8.058583   265Ap     8.097312   266Ap    24.401605  
     267Ap    24.493373   268Ap    24.535140   269Ap    24.578100  
     270Ap    24.655494   271Ap    25.311444   130App   35.603213  
     272Ap    35.625572   273Ap    35.699455   274Ap    43.900212  
     275Ap    46.307197   276Ap   119.068412  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.72722571282964

   => Energetics <=

    Nuclear Repulsion Energy =            380.8175245588552116
    One-Electron Energy =               -1712.3969992649499545
    Two-Electron Energy =                 729.8522489932651069
    Total Energy =                       -601.7272257128296360



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   201.8665      Y:   155.4723      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -211.6973      Y:  -161.8546      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.8308      Y:    -6.3823      Z:     0.0000     Total:    11.7209

  Dipole Moment: [D]
     X:   -24.9875      Y:   -16.2221      Z:     0.0000     Total:    29.7915


*** tstop() called on g5 at Tue Nov 13 11:42:11 2018
Module time:
	user time   =     268.91 seconds =       4.48 minutes
	system time =       3.23 seconds =       0.05 minutes
	total time  =         71 seconds =       1.18 minutes
Total time:
	user time   =   12578.97 seconds =     209.65 minutes
	system time =     146.40 seconds =       2.44 minutes
	total time  =       3405 seconds =      56.75 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:42:11 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.7272257128296360 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5408549345260197 [Eh]
	 Opposite-Spin Energy      =      -1.3958764906563921 [Eh]
	 Correlation Energy        =      -1.9367314251824119 [Eh]
	 Total Energy              =    -603.6639571380120515 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1802849781753399 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6750517887876704 [Eh]
	 SCS Correlation Energy    =      -1.8553367669630103 [Eh]
	 SCS Total Energy          =    -603.5825624797926139 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:42:17 2018
Module time:
	user time   =      20.48 seconds =       0.34 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =   12599.45 seconds =     209.99 minutes
	system time =     147.06 seconds =       2.45 minutes
	total time  =       3411 seconds =      56.85 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.66395713801205)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.767393204281        0.000000000000        0.000000000000
        2     -603.663957138012       64.907114226256       64.907114226256

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    64.907114
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 Nov 13 11:42:17 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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)          -1.845095000000     0.000000000000     0.000000000000    12.000000000000
      Gh(H)          -2.940613000000     0.000000000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000     1.209982000000     0.000000000000    12.000000000000
      Gh(H)          -1.651511000000     2.168601000000     0.000000000000     1.007825032070
      Gh(C)          -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
      Gh(H)          -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000     1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000     2.167255000000     0.000000000000     1.007825032070
      Gh(C)           0.291542000000    -1.215097000000     0.000000000000    12.000000000000
      Gh(H)           0.838172000000    -2.167254000000     0.000000000000     1.007825032070
      Gh(C)           1.086579000000     0.000000000000     0.000000000000    12.000000000000
      Gh(O)           2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.322926000000     3.377499074759     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13179  B =      0.00424  C =      0.00411 [cm^-1]
  Rotational constants: A =   3951.03078  B =    127.19251  C =    123.22560 [MHz]
  Nuclear repulsion =    0.000000000000000

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

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9731755878E-07.
  Using Symmetric Orthogonalization.

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

  ==> Iterations <==

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

   @DF-RHF iter   0:   352.86916882590958    3.52869e+02   1.72965e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     8,    5 ]

   @DF-RHF iter   1:   -27.53847351497829   -3.80408e+02   4.27849e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   2:  -252.76165104657494   -2.25223e+02   5.74021e-02 DIIS
   @DF-RHF iter   3:  -265.66405985832165   -1.29024e+01   5.22216e-02 DIIS
   @DF-RHF iter   4:  -267.63913374550924   -1.97507e+00   5.12009e-02 DIIS
   @DF-RHF iter   5:  -268.61265990773944   -9.73526e-01   5.10172e-02 DIIS
   @DF-RHF iter   6:  -268.58198538600254    3.06745e-02   5.09950e-02 DIIS
   @DF-RHF iter   7:  -269.90608988940227   -1.32410e+00   5.02082e-02 DIIS
   @DF-RHF iter   8:  -270.07212146343466   -1.66032e-01   4.98414e-02 DIIS
   @DF-RHF iter   9:  -270.33134078115347   -2.59219e-01   4.99733e-02 DIIS
   @DF-RHF iter  10:  -270.75548172734096   -4.24141e-01   5.01350e-02 DIIS
   @DF-RHF iter  11:  -273.87532811386689   -3.11985e+00   4.88638e-02 DIIS
   @DF-RHF iter  12:  -271.73681098462333    2.13852e+00   5.07673e-02 DIIS
   @DF-RHF iter  13:  -276.80906378332389   -5.07225e+00   4.48267e-02 DIIS
   @DF-RHF iter  14:  -277.98770525973913   -1.17864e+00   4.48619e-02 DIIS
   @DF-RHF iter  15:  -278.16706615196296   -1.79361e-01   4.53936e-02 DIIS
   @DF-RHF iter  16:  -277.78843706273148    3.78629e-01   4.56308e-02 DIIS
   @DF-RHF iter  17:  -277.23871292154166    5.49724e-01   4.56406e-02 DIIS
   @DF-RHF iter  18:  -282.82861726508207   -5.58990e+00   4.35976e-02 DIIS
   @DF-RHF iter  19:  -287.88055828769444   -5.05194e+00   3.52245e-02 DIIS
   @DF-RHF iter  20:  -291.65297052952980   -3.77241e+00   2.51015e-02 DIIS
   @DF-RHF iter  21:  -294.79413211098330   -3.14116e+00   1.49586e-02 DIIS
   @DF-RHF iter  22:  -296.58532796977465   -1.79120e+00   4.05343e-03 DIIS
   @DF-RHF iter  23:  -296.73373078389756   -1.48403e-01   1.08716e-03 SOSCF, nmicro = 8
   @DF-RHF iter  24:  -296.74355161114073   -9.82083e-03   2.92355e-05 SOSCF, nmicro = 9
   @DF-RHF iter  25:  -296.74359999485301   -4.83837e-05   2.75652e-07 SOSCF, nmicro = 9
   @DF-RHF iter  26:  -296.74359999986086   -5.00785e-09   3.17052e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464655     2Ap    -5.312841     3Ap    -5.312839  
       1App   -5.312838     4Ap    -2.006740     5Ap    -2.006740  
       2App   -2.006737     6Ap    -2.006734     3App   -2.006733  
       7Ap    -0.607717     4App   -0.126115     8Ap    -0.126102  
       9Ap    -0.126067  

    Virtual:                                                              

      10Ap     0.110060    11Ap     0.137841    12Ap     0.152022  
      13Ap     0.172503    14Ap     0.176958     5App    0.183971  
      15Ap     0.192983    16Ap     0.197835     6App    0.211525  
      17Ap     0.212969    18Ap     0.242481    19Ap     0.245112  
       7App    0.250102    20Ap     0.261175     8App    0.274336  
      21Ap     0.280022    22Ap     0.284383    23Ap     0.292349  
      24Ap     0.299556    25Ap     0.319588     9App    0.324102  
      26Ap     0.333074    10App    0.340524    27Ap     0.341523  
      28Ap     0.344455    11App    0.355587    29Ap     0.357451  
      30Ap     0.364722    12App    0.368965    31Ap     0.373609  
      32Ap     0.391998    13App    0.392115    33Ap     0.398858  
      34Ap     0.403832    35Ap     0.409265    36Ap     0.416753  
      14App    0.421405    37Ap     0.436912    15App    0.443386  
      16App    0.467705    38Ap     0.468929    39Ap     0.472524  
      17App    0.480704    40Ap     0.486897    41Ap     0.502397  
      42Ap     0.513363    18App    0.516479    43Ap     0.521698  
      19App    0.531676    44Ap     0.531844    20App    0.537907  
      45Ap     0.552603    46Ap     0.554677    21App    0.563890  
      47Ap     0.570312    48Ap     0.575269    49Ap     0.583398  
      50Ap     0.595677    51Ap     0.609551    52Ap     0.614701  
      22App    0.616392    23App    0.618315    53Ap     0.621303  
      54Ap     0.636550    55Ap     0.638286    24App    0.641165  
      25App    0.644801    56Ap     0.645133    57Ap     0.654039  
      58Ap     0.672992    59Ap     0.677811    26App    0.682722  
      60Ap     0.691384    27App    0.694698    61Ap     0.700892  
      62Ap     0.711404    63Ap     0.714963    28App    0.715178  
      64Ap     0.724807    29App    0.725956    65Ap     0.738546  
      30App    0.739781    66Ap     0.751571    67Ap     0.768651  
      31App    0.775707    68Ap     0.783404    32App    0.794446  
      33App    0.818857    69Ap     0.821335    70Ap     0.828882  
      71Ap     0.835633    34App    0.845080    35App    0.860695  
      72Ap     0.864219    36App    0.874690    73Ap     0.875960  
      74Ap     0.883692    75Ap     0.884961    76Ap     0.909438  
      77Ap     0.918578    78Ap     0.930566    37App    0.952500  
      79Ap     0.960227    80Ap     1.004057    38App    1.012714  
      81Ap     1.014482    82Ap     1.020919    83Ap     1.033991  
      84Ap     1.045931    85Ap     1.064734    86Ap     1.077649  
      87Ap     1.103869    88Ap     1.116315    89Ap     1.139042  
      90Ap     1.166199    39App    1.176328    91Ap     1.182176  
      40App    1.185656    92Ap     1.202718    93Ap     1.237057  
      41App    1.255641    94Ap     1.270953    95Ap     1.285293  
      96Ap     1.298428    42App    1.308670    43App    1.338401  
      97Ap     1.347154    98Ap     1.386026    44App    1.387455  
      45App    1.388724    99Ap     1.389306    46App    1.393366  
     100Ap     1.399336    47App    1.412423   101Ap     1.415732  
      48App    1.430183   102Ap     1.432300    49App    1.446488  
     103Ap     1.453044    50App    1.457762   104Ap     1.463413  
      51App    1.481878   105Ap     1.489375   106Ap     1.514119  
      52App    1.515312   107Ap     1.541874   108Ap     1.568282  
     109Ap     1.573064   110Ap     1.599680    53App    1.611960  
     111Ap     1.635298    54App    1.637189   112Ap     1.657299  
      55App    1.663008   113Ap     1.672769   114Ap     1.680485  
      56App    1.692844   115Ap     1.699323    57App    1.701286  
      58App    1.709052   116Ap     1.713620   117Ap     1.733377  
     118Ap     1.750618   119Ap     1.782611   120Ap     1.806834  
     121Ap     1.827927   122Ap     1.844070   123Ap     1.887730  
      59App    1.916697   124Ap     1.940486    60App    1.946031  
      61App    1.968730   125Ap     1.987491    62App    1.996394  
     126Ap     2.004374   127Ap     2.028303    63App    2.031487  
     128Ap     2.038812    64App    2.052983   129Ap     2.077973  
     130Ap     2.096252   131Ap     2.123948   132Ap     2.137293  
      65App    2.146053   133Ap     2.154012   134Ap     2.159521  
     135Ap     2.210354    66App    2.249378   136Ap     2.275931  
     137Ap     2.281106   138Ap     2.312909   139Ap     2.353004  
     140Ap     2.390878   141Ap     2.402810    67App    2.409466  
     142Ap     2.412586   143Ap     2.428761   144Ap     2.461180  
     145Ap     2.512015   146Ap     2.593726   147Ap     2.650584  
     148Ap     2.688662   149Ap     2.699311    68App    2.783828  
     150Ap     2.823928   151Ap     2.844623   152Ap     2.873209  
     153Ap     2.926791   154Ap     2.998240    69App    3.053743  
     155Ap     3.207315   156Ap     3.291544    70App    3.429859  
     157Ap     3.530770   158Ap     3.547133    71App    3.553270  
      72App    3.575464   159Ap     3.578731   160Ap     3.617299  
      73App    3.664164    74App    3.677946    75App    3.700154  
      76App    3.710365   161Ap     3.742746    77App    3.749357  
     162Ap     3.750052    78App    3.750820    79App    3.754879  
     163Ap     3.758570   164Ap     3.775456    80App    3.788701  
     165Ap     3.791595   166Ap     3.824411   167Ap     3.829025  
      81App    3.844937   168Ap     3.873923   169Ap     3.974018  
     170Ap     4.007812    82App    4.048276    83App    4.131580  
     171Ap     4.133599   172Ap     4.155936    84App    4.176339  
      85App    4.190404   173Ap     4.193912   174Ap     4.213055  
     175Ap     4.216200   176Ap     4.222765    86App    4.238817  
     177Ap     4.242630   178Ap     4.249351    87App    4.286697  
      88App    4.324215   179Ap     4.329224   180Ap     4.352150  
      89App    4.354149    90App    4.361863    91App    4.368472  
      92App    4.372448   181Ap     4.376335   182Ap     4.384373  
      93App    4.413426   183Ap     4.423678   184Ap     4.464857  
     185Ap     4.503238   186Ap     4.556769   187Ap     4.617496  
     188Ap     4.641502   189Ap     4.665199   190Ap     4.682069  
     191Ap     4.699580   192Ap     4.704207    94App    4.705801  
     193Ap     4.743427    95App    4.743939   194Ap     4.768388  
      96App    4.785245   195Ap     4.791159    97App    4.795004  
      98App    4.798495   196Ap     4.805215    99App    4.812767  
     100App    4.826745   197Ap     4.831915   101App    4.834117  
     198Ap     4.834911   102App    4.849420   199Ap     4.896582  
     200Ap     4.911428   201Ap     4.938740   103App    4.939656  
     104App    4.954541   202Ap     4.995148   203Ap     5.010295  
     204Ap     5.015921   105App    5.027365   205Ap     5.028687  
     106App    5.059468   206Ap     5.063486   207Ap     5.073303  
     107App    5.103088   208Ap     5.122381   108App    5.141324  
     209Ap     5.143609   109App    5.153801   210Ap     5.160611  
     211Ap     5.191660   110App    5.192554   111App    5.208675  
     212Ap     5.270066   213Ap     5.307237   214Ap     5.350149  
     112App    5.362822   113App    5.392990   114App    5.483261  
     115App    5.498439   215Ap     5.517284   116App    5.525854  
     216Ap     5.593617   217Ap     5.602373   218Ap     5.637522  
     117App    5.778704   219Ap     5.788057   118App    5.794484  
     220Ap     5.843849   221Ap     5.888420   119App    5.906512  
     222Ap     5.977801   120App    5.998505   121App    6.025935  
     122App    6.110651   223Ap     6.117308   224Ap     6.146542  
     225Ap     6.210662   226Ap     6.322551   227Ap     6.327333  
     123App    6.366452   228Ap     6.442347   229Ap     6.468746  
     230Ap     6.528157   231Ap     6.561047   232Ap     6.613244  
     124App    6.614688   233Ap     6.786249   234Ap     6.838192  
     235Ap     6.975778   125App    7.009519   236Ap     7.110919  
     237Ap     7.174125   238Ap     7.190257   239Ap     7.239864  
     240Ap     7.306653   241Ap     7.378938   242Ap     7.573113  
     243Ap     7.646189   126App    7.749751   244Ap     7.775915  
     245Ap     7.804442   246Ap     7.853065   247Ap     7.857551  
     248Ap     7.994068   249Ap     8.066970   250Ap     8.217127  
     251Ap     8.268167   252Ap     8.314575   253Ap     8.496769  
     127App    9.356181   254Ap     9.701536   128App    9.760545  
     255Ap     9.890637   256Ap     9.968738   129App   10.052948  
     257Ap    10.473124   258Ap    10.709468   259Ap    10.918736  
     260Ap    11.029287   261Ap    11.047083   262Ap    11.095067  
     263Ap    11.524004   264Ap    12.021260   265Ap    19.752962  
     130App   35.499166   266Ap    35.518088   267Ap    35.588298  
     268Ap    43.789342   269Ap    66.765806   270Ap    66.861253  
     271Ap    66.894787   272Ap    66.985460   273Ap    67.036644  
     274Ap    67.734967   275Ap   118.962686   276Ap   127.367377  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74359999986086

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6414828697592156
    Two-Electron Energy =                 227.8978828698983534
    Total Energy =                       -296.7435999998608622



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   204.2287      Y:   159.5637      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -212.3986      Y:  -165.9464      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.1700      Y:    -6.3827      Z:     0.0000     Total:    10.3676

  Dipole Moment: [D]
     X:   -20.7660      Y:   -16.2232      Z:     0.0000     Total:    26.3518


*** tstop() called on g5 at Tue Nov 13 11:42:58 2018
Module time:
	user time   =     153.12 seconds =       2.55 minutes
	system time =       1.18 seconds =       0.02 minutes
	total time  =         41 seconds =       0.68 minutes
Total time:
	user time   =   12753.18 seconds =     212.55 minutes
	system time =     148.25 seconds =       2.47 minutes
	total time  =       3452 seconds =      57.53 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:42:58 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     393     393       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435999998608622 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2119423597550263 [Eh]
	 Opposite-Spin Energy      =      -0.3810222665177189 [Eh]
	 Correlation Energy        =      -0.5929646262727453 [Eh]
	 Total Energy              =    -297.3365646261336224 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706474532516754 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4572267198212627 [Eh]
	 SCS Correlation Energy    =      -0.5278741730729382 [Eh]
	 SCS Total Energy          =    -297.2714741729337788 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:43:02 2018
Module time:
	user time   =      13.61 seconds =       0.23 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =   12766.79 seconds =     212.78 minutes
	system time =     148.67 seconds =       2.48 minutes
	total time  =       3456 seconds =      57.60 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33656462613362)

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


*** tstart() called on g5
*** at Tue Nov 13 11:43:02 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
      Gh(I)           4.322926000000     3.377499074759     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13179  B =      0.00424  C =      0.00411 [cm^-1]
  Rotational constants: A =   3951.03078  B =    127.19251  C =    123.22560 [MHz]
  Nuclear repulsion =  257.061280748736920

  Charge       = -1
  Multiplicity = 1
  Electrons    = 50
  Nalpha       = 25
  Nbeta        = 25

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      25      25      25       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9731755878E-07.
  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:  -311.02808571197772   -3.11028e+02   3.01862e-02 
   @DF-RHF iter   1:  -304.81950480628041    6.20858e+00   4.28865e-03 
   @DF-RHF iter   2:  -305.00200178255966   -1.82497e-01   2.93543e-03 DIIS
   @DF-RHF iter   3:  -305.08295322557058   -8.09514e-02   8.17725e-04 DIIS
   @DF-RHF iter   4:  -305.09190330297588   -8.95008e-03   2.04238e-04 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -305.09276200009839   -8.58697e-04   1.05700e-06 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -305.09276202145168   -2.13533e-08   1.06037e-10 SOSCF, nmicro = 10
   @DF-RHF iter   7:  -305.09276202145122    4.54747e-13   3.31492e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.287476     2Ap   -11.110298     3Ap   -11.081253  
       4Ap   -11.081243     5Ap   -11.054640     6Ap   -11.044634  
       7Ap   -11.044610     8Ap    -1.106117     9Ap    -0.946688  
      10Ap    -0.830860    11Ap    -0.792805    12Ap    -0.642706  
      13Ap    -0.617753    14Ap    -0.509105    15Ap    -0.456940  
      16Ap    -0.448981    17Ap    -0.405657    18Ap    -0.387087  
       1App   -0.344195    19Ap    -0.333970    20Ap    -0.323026  
       2App   -0.265629    21Ap    -0.196972     3App   -0.170983  
       4App   -0.089546  

    Virtual:                                                              

      22Ap     0.113109    23Ap     0.134263     5App    0.136952  
      24Ap     0.180418    25Ap     0.189920    26Ap     0.199759  
      27Ap     0.214535    28Ap     0.228491    29Ap     0.252665  
      30Ap     0.260708     6App    0.269958    31Ap     0.270850  
       7App    0.277487    32Ap     0.282911     8App    0.297571  
      33Ap     0.297853    34Ap     0.303583     9App    0.309814  
      10App    0.311508    35Ap     0.318040    36Ap     0.326586  
      11App    0.331973    12App    0.336583    37Ap     0.342049  
      38Ap     0.351615    39Ap     0.359894    13App    0.366156  
      40Ap     0.391496    41Ap     0.398389    42Ap     0.412492  
      43Ap     0.416617    14App    0.422862    44Ap     0.430561  
      15App    0.436151    45Ap     0.437198    46Ap     0.450347  
      47Ap     0.460359    48Ap     0.464253    16App    0.464366  
      49Ap     0.483112    50Ap     0.492512    51Ap     0.499411  
      52Ap     0.502986    53Ap     0.524598    17App    0.541910  
      54Ap     0.542710    55Ap     0.543977    18App    0.544800  
      19App    0.559131    56Ap     0.559521    20App    0.566409  
      57Ap     0.571842    21App    0.576490    22App    0.582906  
      58Ap     0.587333    23App    0.593933    59Ap     0.599201  
      60Ap     0.607396    24App    0.622683    61Ap     0.631705  
      62Ap     0.636952    25App    0.647086    63Ap     0.648451  
      64Ap     0.653907    65Ap     0.668661    66Ap     0.674015  
      67Ap     0.692314    68Ap     0.695589    26App    0.701865  
      69Ap     0.705962    70Ap     0.713049    27App    0.716565  
      71Ap     0.727621    72Ap     0.730425    73Ap     0.740332  
      74Ap     0.744395    28App    0.748105    29App    0.763128  
      75Ap     0.768618    30App    0.790449    76Ap     0.791830  
      77Ap     0.801080    31App    0.807030    78Ap     0.812573  
      32App    0.820075    79Ap     0.828649    33App    0.832254  
      34App    0.839411    80Ap     0.843907    35App    0.859845  
      81Ap     0.868600    36App    0.892312    82Ap     0.894715  
      83Ap     0.902181    84Ap     0.917744    85Ap     0.925728  
      86Ap     0.930928    87Ap     0.936062    88Ap     0.946534  
      37App    0.947067    89Ap     0.957892    38App    0.973516  
      90Ap     0.973606    39App    0.978625    91Ap     0.991064  
      92Ap     0.997666    93Ap     1.007589    94Ap     1.016257  
      95Ap     1.036154    40App    1.041596    96Ap     1.042574  
      97Ap     1.053538    98Ap     1.063740    99Ap     1.079494  
     100Ap     1.087622    41App    1.089266   101Ap     1.121884  
     102Ap     1.131980    42App    1.137749   103Ap     1.141263  
     104Ap     1.144250   105Ap     1.155705   106Ap     1.201248  
     107Ap     1.213482    43App    1.232573    44App    1.243435  
     108Ap     1.268676    45App    1.272737   109Ap     1.288719  
     110Ap     1.296523   111Ap     1.298670    46App    1.305685  
     112Ap     1.325207    47App    1.338150   113Ap     1.379600  
      48App    1.403232   114Ap     1.415412    49App    1.419196  
      50App    1.430618   115Ap     1.483863   116Ap     1.500880  
      51App    1.518351    52App    1.542936   117Ap     1.558556  
     118Ap     1.565161   119Ap     1.586446   120Ap     1.591056  
     121Ap     1.612083    53App    1.650173   122Ap     1.713794  
      54App    1.715141   123Ap     1.722918    55App    1.778839  
     124Ap     1.780420   125Ap     1.792849   126Ap     1.800723  
     127Ap     1.814204    56App    1.829278   128Ap     1.839955  
     129Ap     1.857527   130Ap     1.867631   131Ap     1.909805  
     132Ap     1.974186    57App    1.983441    58App    1.991399  
     133Ap     1.996201    59App    2.021381   134Ap     2.061224  
      60App    2.072489    61App    2.083146   135Ap     2.084109  
     136Ap     2.089781    62App    2.092124    63App    2.099731  
     137Ap     2.100133   138Ap     2.117195   139Ap     2.133200  
     140Ap     2.144445   141Ap     2.155375   142Ap     2.189056  
      64App    2.191381   143Ap     2.201658   144Ap     2.224763  
      65App    2.228391   145Ap     2.246870   146Ap     2.252933  
     147Ap     2.292604   148Ap     2.320422    66App    2.333986  
      67App    2.339426   149Ap     2.341979   150Ap     2.379972  
     151Ap     2.402666    68App    2.418813   152Ap     2.424948  
      69App    2.431455   153Ap     2.484676    70App    2.495031  
     154Ap     2.499481   155Ap     2.511528   156Ap     2.538809  
     157Ap     2.571264    71App    2.583894   158Ap     2.603733  
     159Ap     2.633902   160Ap     2.657259    72App    2.702440  
     161Ap     2.734088   162Ap     2.778860   163Ap     2.786154  
     164Ap     2.800902    73App    2.875735   165Ap     2.879349  
     166Ap     2.901030   167Ap     2.957519   168Ap     2.973769  
      74App    3.046633   169Ap     3.061066   170Ap     3.097588  
      75App    3.181681    76App    3.189439   171Ap     3.200750  
      77App    3.208229    78App    3.234020    79App    3.269961  
      80App    3.310885   172Ap     3.330071   173Ap     3.353944  
     174Ap     3.364440    81App    3.390958   175Ap     3.423447  
     176Ap     3.429447    82App    3.529304   177Ap     3.538074  
      83App    3.551590   178Ap     3.553278    84App    3.555966  
     179Ap     3.579118   180Ap     3.586000    85App    3.619402  
     181Ap     3.619750   182Ap     3.620863    86App    3.623864  
     183Ap     3.656671    87App    3.692850    88App    3.696206  
      89App    3.711685   184Ap     3.725022   185Ap     3.755420  
     186Ap     3.797532    90App    3.801597   187Ap     3.825609  
      91App    3.845833    92App    3.856326   188Ap     3.878509  
      93App    3.896873   189Ap     3.903141   190Ap     3.915220  
      94App    3.926866   191Ap     3.941747   192Ap     3.954863  
      95App    3.983109   193Ap     3.987160    96App    3.990782  
     194Ap     3.996450   195Ap     4.005105   196Ap     4.077245  
     197Ap     4.113028   198Ap     4.127277   199Ap     4.139452  
      97App    4.165659   200Ap     4.184747    98App    4.209942  
      99App    4.214237   100App    4.216574   201Ap     4.224364  
     202Ap     4.266112   101App    4.298346   203Ap     4.317284  
     204Ap     4.342880   205Ap     4.345158   102App    4.369987  
     206Ap     4.370396   207Ap     4.398327   103App    4.425882  
     208Ap     4.438659   209Ap     4.477579   104App    4.507452  
     210Ap     4.517480   105App    4.569384   106App    4.571808  
     211Ap     4.617990   212Ap     4.623071   107App    4.673798  
     108App    4.684105   109App    4.697930   213Ap     4.711656  
     214Ap     4.718645   215Ap     4.745086   110App    4.778196  
     111App    4.797612   216Ap     4.809814   217Ap     4.813180  
     218Ap     4.838430   219Ap     4.866891   220Ap     4.889847  
     221Ap     4.976585   222Ap     4.977488   112App    5.054498  
     223Ap     5.089969   113App    5.133849   224Ap     5.178435  
     114App    5.184836   225Ap     5.226712   115App    5.252562  
     226Ap     5.298268   227Ap     5.302283   228Ap     5.315692  
     116App    5.340989   229Ap     5.346488   230Ap     5.465321  
     117App    5.489359   231Ap     5.497543   232Ap     5.527543  
     233Ap     5.585553   234Ap     5.721624   235Ap     5.748821  
     118App    5.775332   236Ap     5.842030   237Ap     5.846029  
     238Ap     5.890466   239Ap     5.896945   119App    5.908122  
     240Ap     5.913085   241Ap     5.981032   242Ap     6.119127  
     243Ap     6.205840   120App    6.228952   244Ap     6.239129  
     245Ap     6.264354   246Ap     6.372259   247Ap     6.453440  
     248Ap     6.502385   249Ap     6.714784   121App    6.766421  
     250Ap     6.940921   251Ap     7.185039   122App    7.297504  
     252Ap     7.473637   253Ap     7.525821   123App    7.627313  
     254Ap     7.955307   255Ap     7.993003   124App   10.251178  
     256Ap    10.276576   125App   10.308394   257Ap    10.308816  
     126App   10.310096   127App   10.312424   258Ap    10.313674  
     259Ap    10.325116   260Ap    10.332522   261Ap    10.373142  
     128App   12.787805   262Ap    12.792410   129App   12.803294  
     263Ap    12.840607   264Ap    12.864251   265Ap    17.180214  
     266Ap    24.313181   267Ap    24.404229   268Ap    24.445121  
     269Ap    24.486037   270Ap    24.565184   271Ap    25.221932  
     272Ap    46.205088   130App   84.243355   273Ap    84.265599  
     274Ap    84.348384   275Ap    88.369240   276Ap   289.158796  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    21,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -305.09276202145122

   => Energetics <=

    Nuclear Repulsion Energy =            257.0612807487369196
    One-Electron Energy =                -933.1617347472385973
    Two-Electron Energy =                 371.0076919770505128
    Total Energy =                       -305.0927620214512217



Properties 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:    -2.0478      Y:    -0.0010      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -2.0478      Y:    -0.0010      Z:     0.0000     Total:     2.0478

  Dipole Moment: [D]
     X:    -5.2051      Y:    -0.0025      Z:     0.0000     Total:     5.2051


*** tstop() called on g5 at Tue Nov 13 11:43:50 2018
Module time:
	user time   =     154.81 seconds =       2.58 minutes
	system time =       1.60 seconds =       0.03 minutes
	total time  =         48 seconds =       0.80 minutes
Total time:
	user time   =   12921.62 seconds =     215.36 minutes
	system time =     150.27 seconds =       2.50 minutes
	total time  =       3504 seconds =      58.40 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:43:50 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      25      25     381     381       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -305.0927620214512217 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.3264745322441281 [Eh]
	 Opposite-Spin Energy      =      -1.0113964324645828 [Eh]
	 Correlation Energy        =      -1.3378709647087108 [Eh]
	 Total Energy              =    -306.4306329861599352 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1088248440813760 [Eh]
	 SCS Opposite-Spin Energy  =      -1.2136757189574994 [Eh]
	 SCS Correlation Energy    =      -1.3225005630388753 [Eh]
	 SCS Total Energy          =    -306.4152625844901081 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:43:56 2018
Module time:
	user time   =      16.76 seconds =       0.28 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =   12938.38 seconds =     215.64 minutes
	system time =     150.83 seconds =       2.51 minutes
	total time  =       3510 seconds =      58.50 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -306.43063298615994)

   ==> 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 Nov 13 11:43:56 2018

   => Loading Basis Set <=

    Name: ANONYMOUSF210DEE1
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 12                entry O          line   218 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 13                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 = -2, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C           -1.845095000000     0.000000000000     0.000000000000    12.000000000000
         H           -2.940613000000     0.000000000000     0.000000000000     1.007825032070
         C           -1.113628000000     1.209982000000     0.000000000000    12.000000000000
         H           -1.651511000000     2.168601000000     0.000000000000     1.007825032070
         C           -1.113628000000    -1.209983000000     0.000000000000    12.000000000000
         H           -1.651510000000    -2.168602000000     0.000000000000     1.007825032070
         C            0.291542000000     1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000     2.167255000000     0.000000000000     1.007825032070
         C            0.291542000000    -1.215097000000     0.000000000000    12.000000000000
         H            0.838172000000    -2.167254000000     0.000000000000     1.007825032070
         C            1.086579000000     0.000000000000     0.000000000000    12.000000000000
         O            2.372926000000     0.000000000000     0.000000000000    15.994914619560
         I            4.322926000000     3.377499074759     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13179  B =      0.00424  C =      0.00411 [cm^-1]
  Rotational constants: A =   3951.03078  B =    127.19251  C =    123.22560 [MHz]
  Nuclear repulsion =  378.567543909565870

  Charge       = -2
  Multiplicity = 1
  Electrons    = 76
  Nalpha       = 38
  Nbeta        = 38

  ==> Algorithm <==

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

  ==> Primary Basis <==

  Basis Set: ANONYMOUSF210DEE1
    Blend: DEF2-TZVPPD
    Number of shells: 146
    Number of basis function: 406
    Number of Cartesian functions: 463
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSF210DEE1
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 3, 5, 7, 9, 11 entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 12                entry O          line   323 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 13                entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       276     276       0       0       0       0
     A"       130     130       0       0       0       0
   -------------------------------------------------------
    Total     406     406      38      38      38       0
   -------------------------------------------------------

  ==> Integral Setup <==

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

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

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 251
    Number of basis function: 835
    Number of Cartesian functions: 1036
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 8.9731755878E-07.
  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:    30.46628500396238    3.04663e+01   1.73271e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    27,   11 ]

   @DF-RHF iter   1:  -373.65680204242426   -4.04123e+02   7.45276e-02 
    Occupation by irrep:
             Ap   App 
    DOCC [    29,    9 ]

   @DF-RHF iter   2:   -48.74102182588325    3.24916e+02   9.92013e-02 DIIS
   @DF-RHF iter   3:  -581.88560293080093   -5.33145e+02   3.59085e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    31,    7 ]

   @DF-RHF iter   4:  -406.06997825185488    1.75816e+02   8.50332e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    30,    8 ]

   @DF-RHF iter   5:  -561.87058066065970   -1.55801e+02   3.99258e-02 DIIS
   @DF-RHF iter   6:  -600.45162096204695   -3.85810e+01   1.01205e-02 DIIS
   @DF-RHF iter   7:  -597.92161323284824    2.53001e+00   1.46172e-02 DIIS
   @DF-RHF iter   8:  -601.49455185798433   -3.57294e+00   4.29316e-03 DIIS
   @DF-RHF iter   9:  -601.68358028415685   -1.89028e-01   1.56692e-03 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -601.72899865361205   -4.54184e-02   9.77403e-05 SOSCF, nmicro = 12
   @DF-RHF iter  11:  -601.72948214779194   -4.83494e-04   1.68511e-06 SOSCF, nmicro = 12
   @DF-RHF iter  12:  -601.72948218931390   -4.15220e-08   1.05075e-10 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -601.72948218931367    2.27374e-13   3.08825e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -20.188102     2Ap   -11.016545     3Ap   -10.998124  
       4Ap   -10.992358     5Ap   -10.969777     6Ap   -10.957778  
       7Ap   -10.950512     8Ap    -7.362554     1App   -5.210855  
       9Ap    -5.210853    10Ap    -5.210433    11Ap    -1.904937  
       2App   -1.904936    12Ap    -1.904456     3App   -1.904451  
      13Ap    -1.904286    14Ap    -1.006715    15Ap    -0.859564  
      16Ap    -0.743138    17Ap    -0.703985    18Ap    -0.553931  
      19Ap    -0.529815    20Ap    -0.504760    21Ap    -0.422343  
      22Ap    -0.367630    23Ap    -0.359293    24Ap    -0.318587  
      25Ap    -0.293797     4App   -0.252363    26Ap    -0.242008  
      27Ap    -0.231926     5App   -0.172280    28Ap    -0.099032  
       6App   -0.084222    29Ap    -0.024451     7App   -0.024207  
      30Ap    -0.017982     8App    0.003729  

    Virtual:                                                              

      31Ap     0.243901    32Ap     0.252905    33Ap     0.258375  
       9App    0.267291    34Ap     0.267649    35Ap     0.285405  
      36Ap     0.301148    37Ap     0.328463    38Ap     0.351076  
      39Ap     0.358958    10App    0.362833    11App    0.369755  
      40Ap     0.391025    12App    0.395028    41Ap     0.399299  
      42Ap     0.403922    13App    0.404387    14App    0.425191  
      43Ap     0.425683    15App    0.443866    44Ap     0.446118  
      45Ap     0.462069    46Ap     0.465781    47Ap     0.472881  
      16App    0.475241    48Ap     0.486806    49Ap     0.496814  
      50Ap     0.499208    51Ap     0.503781    17App    0.509213  
      18App    0.513813    52Ap     0.520876    53Ap     0.525234  
      54Ap     0.537870    55Ap     0.546612    19App    0.557667  
      56Ap     0.559250    57Ap     0.575618    58Ap     0.581361  
      59Ap     0.599923    60Ap     0.612286    20App    0.617571  
      21App    0.622980    61Ap     0.626114    22App    0.632716  
      23App    0.637009    62Ap     0.640397    63Ap     0.648698  
      24App    0.649307    64Ap     0.662215    65Ap     0.675249  
      25App    0.677323    26App    0.679934    66Ap     0.690850  
      27App    0.692280    67Ap     0.693669    28App    0.709949  
      68Ap     0.716938    69Ap     0.729021    70Ap     0.736297  
      71Ap     0.741594    29App    0.743650    72Ap     0.755461  
      73Ap     0.758496    74Ap     0.772004    75Ap     0.783115  
      76Ap     0.785763    30App    0.788973    77Ap     0.792366  
      31App    0.796862    78Ap     0.802597    79Ap     0.811174  
      32App    0.815599    80Ap     0.818276    81Ap     0.821627  
      82Ap     0.824252    33App    0.825926    34App    0.836151  
      83Ap     0.848167    84Ap     0.853433    85Ap     0.867790  
      35App    0.876471    86Ap     0.890025    36App    0.900763  
      37App    0.924290    87Ap     0.927715    38App    0.941186  
      88Ap     0.948037    89Ap     0.970523    90Ap     0.989247  
      39App    0.991031    91Ap     0.998924    92Ap     1.006652  
      93Ap     1.015760    94Ap     1.020899    95Ap     1.028318  
      40App    1.042816    96Ap     1.060986    41App    1.061828  
      42App    1.064856    97Ap     1.066132    98Ap     1.078763  
      99Ap     1.087153   100Ap     1.099049   101Ap     1.108589  
     102Ap     1.119531    43App    1.126345   103Ap     1.135397  
     104Ap     1.143148   105Ap     1.156128    44App    1.174638  
     106Ap     1.177793   107Ap     1.190788   108Ap     1.214740  
     109Ap     1.224142    45App    1.225708   110Ap     1.232920  
     111Ap     1.240927   112Ap     1.269785   113Ap     1.290963  
     114Ap     1.312393    46App    1.315084    47App    1.327276  
     115Ap     1.357033    48App    1.365688   116Ap     1.373956  
     117Ap     1.384063   118Ap     1.389752    49App    1.393331  
     119Ap     1.422434    50App    1.435120    51App    1.482596  
     120Ap     1.488654    52App    1.488670   121Ap     1.492828  
      53App    1.493114    54App    1.499034    55App    1.510118  
     122Ap     1.511591    56App    1.527751   123Ap     1.529225  
     124Ap     1.547411   125Ap     1.581099   126Ap     1.599568  
      57App    1.608458    58App    1.633131   127Ap     1.652053  
     128Ap     1.660162   129Ap     1.671624   130Ap     1.688813  
     131Ap     1.699907    59App    1.738307   132Ap     1.799740  
      60App    1.801736    61App    1.804841   133Ap     1.817384  
     134Ap     1.834829    62App    1.868045   135Ap     1.870649  
     136Ap     1.877051   137Ap     1.888396   138Ap     1.899587  
      63App    1.918750   139Ap     1.926336   140Ap     1.944019  
     141Ap     1.958205   142Ap     1.982191   143Ap     2.004386  
     144Ap     2.066039    64App    2.071468   145Ap     2.083033  
      65App    2.084692    66App    2.109915    67App    2.133206  
     146Ap     2.136710    68App    2.152222   147Ap     2.156028  
     148Ap     2.191131   149Ap     2.198278   150Ap     2.219742  
     151Ap     2.236075   152Ap     2.274310    69App    2.278354  
     153Ap     2.311818    70App    2.315101   154Ap     2.333082  
     155Ap     2.339962   156Ap     2.381372   157Ap     2.412961  
      71App    2.422188    72App    2.428680   158Ap     2.432084  
     159Ap     2.469260   160Ap     2.512475   161Ap     2.585852  
      73App    2.587010   162Ap     2.618947   163Ap     2.656889  
      74App    2.678202   164Ap     2.692516   165Ap     2.720390  
     166Ap     2.742081    75App    2.794203   167Ap     2.825659  
     168Ap     2.868993   169Ap     2.878854   170Ap     2.890153  
      76App    2.963810   171Ap     2.967941   172Ap     2.989080  
     173Ap     3.045856   174Ap     3.071851    77App    3.134614  
     175Ap     3.154864   176Ap     3.186363    78App    3.269895  
      79App    3.276517   177Ap     3.292349    80App    3.296092  
      81App    3.320286    82App    3.357862    83App    3.400310  
     178Ap     3.418907   179Ap     3.437942   180Ap     3.448782  
      84App    3.483206   181Ap     3.510759   182Ap     3.520110  
      85App    3.615291   183Ap     3.628154    86App    3.637702  
     184Ap     3.641354    87App    3.645946   185Ap     3.670094  
     186Ap     3.674941   187Ap     3.705508   188Ap     3.708105  
      88App    3.711432    89App    3.712920   189Ap     3.743858  
      90App    3.777727    91App    3.785516    92App    3.801280  
     190Ap     3.809873   191Ap     3.842318    93App    3.851133  
     192Ap     3.851935    94App    3.853661    95App    3.857075  
     193Ap     3.858988   194Ap     3.875685   195Ap     3.888058  
      96App    3.889694   196Ap     3.891250   197Ap     3.920417  
      97App    3.933881    98App    3.945190   198Ap     3.966435  
      99App    3.985109   199Ap     3.991112   200Ap     4.003894  
     100App    4.016509   201Ap     4.028404   202Ap     4.047707  
     203Ap     4.072855   101App    4.073976   102App    4.080427  
     204Ap     4.086389   205Ap     4.093237   206Ap     4.168791  
     207Ap     4.203100   208Ap     4.216654   209Ap     4.239297  
     103App    4.254289   210Ap     4.273360   104App    4.297568  
     105App    4.301544   106App    4.305472   211Ap     4.312216  
     212Ap     4.350328   107App    4.386729   213Ap     4.406209  
     214Ap     4.432578   215Ap     4.438653   108App    4.459538  
     216Ap     4.487434   109App    4.509465   217Ap     4.528031  
     218Ap     4.566586   110App    4.595023   219Ap     4.604293  
     111App    4.654435   112App    4.665946   220Ap     4.705486  
     221Ap     4.714211   113App    4.761049   114App    4.771211  
     115App    4.787270   222Ap     4.798892   223Ap     4.808062  
     224Ap     4.832358   116App    4.867133   117App    4.885255  
     225Ap     4.894024   226Ap     4.899036   227Ap     4.922563  
     228Ap     4.954499   229Ap     4.977521   230Ap     5.063267  
     231Ap     5.070176   232Ap     5.125945   118App    5.142574  
     233Ap     5.175958   119App    5.218473   234Ap     5.268526  
     120App    5.273043   235Ap     5.314908   121App    5.339837  
     236Ap     5.383895   237Ap     5.390847   238Ap     5.406697  
     122App    5.429820   239Ap     5.433704   240Ap     5.555213  
     123App    5.578677   241Ap     5.594839   242Ap     5.616658  
     243Ap     5.672817   244Ap     5.809819   245Ap     5.838559  
     124App    5.862165   246Ap     5.925443   247Ap     5.935702  
     248Ap     5.978294   249Ap     5.990534   250Ap     6.006511  
     125App    6.008975   251Ap     6.070600   252Ap     6.213103  
     253Ap     6.294865   126App    6.329623   254Ap     6.331061  
     255Ap     6.352451   256Ap     6.460601   257Ap     6.543327  
     258Ap     6.592891   259Ap     6.805381   127App    6.865490  
     260Ap     7.030635   261Ap     7.282738   128App    7.398635  
     262Ap     7.574896   263Ap     7.621525   129App    7.728271  
     264Ap     8.056687   265Ap     8.095075   266Ap    24.400163  
     267Ap    24.492048   268Ap    24.533763   269Ap    24.576428  
     270Ap    24.654020   271Ap    25.310267   130App   35.601174  
     272Ap    35.620104   273Ap    35.690510   274Ap    43.891413  
     275Ap    46.304744   276Ap   119.064788  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    30,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -601.72948218931367

   => Energetics <=

    Nuclear Repulsion Energy =            378.5675439095658703
    One-Electron Energy =               -1707.7955388946841140
    Two-Electron Energy =                 727.4985127958044586
    Total Energy =                       -601.7294821893136714



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

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   204.2286      Y:   159.5637      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -214.1555      Y:  -166.0916      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.9269      Y:    -6.5279      Z:     0.0000     Total:    11.8809

  Dipole Moment: [D]
     X:   -25.2316      Y:   -16.5924      Z:     0.0000     Total:    30.1983


*** tstop() called on g5 at Tue Nov 13 11:44:56 2018
Module time:
	user time   =     227.07 seconds =       3.78 minutes
	system time =       3.08 seconds =       0.05 minutes
	total time  =         60 seconds =       1.00 minutes
Total time:
	user time   =   13165.46 seconds =     219.42 minutes
	system time =     153.91 seconds =       2.57 minutes
	total time  =       3570 seconds =      59.50 minutes

*** tstart() called on g5
*** at Tue Nov 13 11:44:56 2018


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

   => Loading Basis Set <=

    Name: (ANONYMOUSF210DEE1 AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 3, 5, 7, 9, 11 entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 12                entry O          line   333 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 13                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: (ANONYMOUSF210DEE1 AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 289
    Number of basis function: 1039
    Number of Cartesian functions: 1314
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   406, NAUX =  1039
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      38      38     368     368       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -601.7294821893136714 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.5405727275226007 [Eh]
	 Opposite-Spin Energy      =      -1.3954600259856591 [Eh]
	 Correlation Energy        =      -1.9360327535082598 [Eh]
	 Total Energy              =    -603.6655149428219147 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1801909091742002 [Eh]
	 SCS Opposite-Spin Energy  =      -1.6745520311827908 [Eh]
	 SCS Correlation Energy    =      -1.8547429403569911 [Eh]
	 SCS Total Energy          =    -603.5842251296706991 [Eh]
	-----------------------------------------------------------


*** tstop() called on g5 at Tue Nov 13 11:45:02 2018
Module time:
	user time   =      20.37 seconds =       0.34 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =   13185.84 seconds =     219.76 minutes
	system time =     154.58 seconds =       2.58 minutes
	total time  =       3576 seconds =      59.60 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -603.66551494282191)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -603.767197612294        0.000000000000        0.000000000000
        2     -603.665514942822       63.806841078816       63.806841078816

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 3, 5, 7, 9, 11 entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 4, 6, 8, 10    entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 12                entry O          line   130 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 13                entry I          line  1687 (ECP: line  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    63.806841

CP-corrected interaction energies

        R [Ang]         E_int [kcal/mol]             
-----------------------------------------------------
        2.0            155.840612
        2.1            138.869427
        2.2            127.000170
        2.3            117.053226
        2.4            108.246845
        2.5            100.683418
        2.6             94.356031
        2.7             89.130191
        2.8             84.826200
        2.9             81.267906
        3.0             78.301038
        3.1             75.797674
        3.2             73.654968
        3.3             71.791821
        3.4             70.145130
        3.5             68.666267
        3.6             67.318030
        3.7             66.072122
        3.8             64.907114
        3.9             63.806841

    Psi4 stopped on: Tuesday, 13 November 2018 11:45AM
    Psi4 wall time for execution: 0:59:35.76

*** Psi4 exiting successfully. Buy a developer a beer!