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   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
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                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test028.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test028.input.26561
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:30:58 2016 

++ ---------   Input file   ---------

 >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
  &SEWARD &END
    Title
    p-Dimethylaminobenzonitrile molecule.
    Symmetry
    X XY
    Basis set
    N.STO-3G....
    N1             0.0000000000        0.0000000000        4.5928275159
    N2             0.0000000000        0.0000000000       -8.3326948433
    End of basis
    Basis set
    C.STO-3G....
    C1             0.0000000000        0.0000000000        1.9265071322
    C2             0.0000000000        2.2762794068        0.5584246705
    C3             0.0000000000        2.2665161283       -2.0459642728
    C4             0.0000000000        0.0000000000       -3.3919366317
    C5             0.0000000000        0.0000000000       -6.1469110395
    C6             0.0000000000        2.3945259050        5.9954206343
    End of basis
    Basis set
    H.STO-3G....
    H1             0.0000000000        4.0456237383       -3.0607302963
    H2             0.0000000000        4.0609385806        1.5389730285
    H3             0.0000000000        1.9885222168        8.0088364210
    H4             1.6723092841        3.5271086919        5.5696384608
    End of basis
  &SCF &END
    TITLE
    DMAminobenzonitrile molecule
    OCCUPIED
      20 2 12 5
    ITERATIONS
      50
    OVLDELETE
      1.0D-8
    THRESHOLDS
      0.5d-10 0.5d-7 0.5d-7 0.5d-5
  &ALASKA &END
  &SLAPAF &END
 >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 
  &MBPT2 &END
    Title
    DMABN molecule
    THRESHOLDS
      1.0D-10 1.0D-10 1.0D-10

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

--- Start Module: auto at Fri Oct  7 14:30:58 2016 
--- Start Module: seward at Fri Oct  7 14:30:59 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:30:59 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Two-Electron Repulsion integrals
 
 Title:
                             p-Dimethylaminobenzonitrile molecule.                      
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the yz-plane  
                    Rotation around the z-axis  
 
 
                    Character Table for C2v
 
                             E   s(yz) C2(z) s(xz)
                    a1       1     1     1     1  z
                    a2       1    -1     1    -1  xy, Rz, I
                    b2       1     1    -1    -1  y, yz, Rx
                    b1       1    -1    -1     1  x, xz, Ry
 
                    Unitary symmetry adaptation
 
 
      Basis set label:N.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  7.000000 au
      Associated Actual Charge     7.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       6       2        X                  
         p       3       1        X                  
      Basis set label:C.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       6       2        X                  
         p       3       1        X                  
      Basis set label:H.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       3       1        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      N1               0.000000       0.000000       4.592828              0.000000       0.000000       2.430420
        2      N2               0.000000       0.000000      -8.332695              0.000000       0.000000      -4.409472
        3      C1               0.000000       0.000000       1.926507              0.000000       0.000000       1.019464
        4      C2               0.000000       2.276279       0.558425              0.000000       1.204555       0.295506
        5      C2               0.000000      -2.276279       0.558425              0.000000      -1.204555       0.295506
        6      C3               0.000000       2.266516      -2.045964              0.000000       1.199389      -1.082678
        7      C3               0.000000      -2.266516      -2.045964              0.000000      -1.199389      -1.082678
        8      C4               0.000000       0.000000      -3.391937              0.000000       0.000000      -1.794936
        9      C5               0.000000       0.000000      -6.146911              0.000000       0.000000      -3.252805
       10      C6               0.000000       2.394526       5.995421              0.000000       1.267129       3.172640
       11      C6               0.000000      -2.394526       5.995421              0.000000      -1.267129       3.172640
       12      H1               0.000000       4.045624      -3.060730              0.000000       2.140852      -1.619669
       13      H1               0.000000      -4.045624      -3.060730              0.000000      -2.140852      -1.619669
       14      H2               0.000000       4.060939       1.538973              0.000000       2.148956       0.814389
       15      H2               0.000000      -4.060939       1.538973              0.000000      -2.148956       0.814389
       16      H3               0.000000       1.988522       8.008836              0.000000       1.052281       4.238094
       17      H3               0.000000      -1.988522       8.008836              0.000000      -1.052281       4.238094
       18      H4               1.672309       3.527109       5.569638              0.884948       1.866466       2.947326
       19      H4              -1.672309       3.527109       5.569638             -0.884948       1.866466       2.947326
       20      H4              -1.672309      -3.527109       5.569638             -0.884948      -1.866466       2.947326
       21      H4               1.672309      -3.527109       5.569638              0.884948      -1.866466       2.947326
 
                    ************************************************* 
                    **** InterNuclear Distances / Bohr, Angstrom **** 
                    ************************************************* 
 
     Atom centers         Bohr        Angstrom
   14 H2        4 C2      2.036292        1.077559
   15 H2        5 C2    
   12 H1        6 C3      2.048164        1.083841
   13 H1        7 C3    
   16 H3       10 C6      2.053943        1.086900
   17 H3       11 C6    
   18 H4       10 C6      2.064135        1.092293
   19 H4       10 C6    
   20 H4       11 C6    
   21 H4       11 C6    
    9 C5        2 N2      2.185784        1.156667
    6 C3        4 C2      2.604407        1.378193
    7 C3        5 C2    
    8 C4        6 C3      2.636046        1.394935
    8 C4        7 C3    
    4 C2        3 C1      2.655767        1.405371
    5 C2        3 C1    
    3 C1        1 N1      2.666320        1.410956
    9 C5        8 C4      2.754974        1.457870
   10 C6        1 N1      2.775071        1.468505
   11 C6        1 N1    
   18 H4       16 H3      3.333700        1.764118
   19 H4       16 H3    
   20 H4       17 H3    
   21 H4       17 H3    
   19 H4       18 H4      3.344619        1.769896
   21 H4       20 H4    
   16 H3        1 N1      3.952637        2.091645
   17 H3        1 N1    
   17 H3       16 H3      3.977044        2.104561
   14 H2        6 C3      4.008956        2.121448
   15 H2        7 C3    
   18 H4        1 N1      4.023838        2.129323
   19 H4        1 N1    
   20 H4        1 N1    
   21 H4        1 N1    
   12 H1        4 C2      4.028506        2.131794
   13 H1        5 C2    
   12 H1        8 C4      4.059159        2.148014
   13 H1        8 C4    
   14 H2        3 C1      4.079388        2.158719
   15 H2        3 C1    
   18 H4       14 H2      4.396346        2.326446
   19 H4       14 H2    
   20 H4       15 H2    
   21 H4       15 H2    
    7 C3        6 C3      4.533032        2.398777
    5 C2        4 C2      4.552559        2.409110
    8 C4        4 C2      4.559255        2.412654
    8 C4        5 C2    
    6 C3        3 C1      4.573579        2.420234
    7 C3        3 C1    
   14 H2       12 H1      4.599729        2.434072
   15 H2       13 H1    
    4 C2        1 N1      4.632262        2.451288
    5 C2        1 N1    
    9 C5        6 C3      4.685601        2.479513
    9 C5        7 C3    
   10 C6        3 C1      4.721209        2.498356
   11 C6        3 C1    
   14 H2       10 C6      4.757821        2.517730
   15 H2       11 C6    
   11 C6       10 C6      4.789052        2.534257
   16 H3       11 C6      4.823376        2.552421
   17 H3       10 C6    
    8 C4        2 N2      4.940758        2.614537
   14 H2        1 N1      5.081068        2.688785
   15 H2        1 N1    
   12 H1        9 C5      5.088377        2.692653
   13 H1        9 C5    
    6 C3        5 C2      5.236395        2.770981
    7 C3        4 C2    
    8 C4        3 C1      5.318444        2.814399
   18 H4        3 C1      5.339431        2.825505
   19 H4        3 C1    
   20 H4        3 C1    
   21 H4        3 C1    
   18 H4        4 C2      5.428946        2.872875
   19 H4        4 C2    
   20 H4        5 C2    
   21 H4        5 C2    
   10 C6        4 C2      5.438282        2.877815
   11 C6        5 C2    
 
 
            Nuclear Potential Energy            545.03628705 au
 
 
      Basis set specifications :
      Symmetry species         a1   a2   b2   b1 
      Basis functions           31    4   21    9
 
--- Stop Module:  seward at Fri Oct  7 14:31:00 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:31:01 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:31:01 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                       p-Dimethylaminobenzonitrile molecule.                  
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:30:59 2016        
 
 
       Title:
        DMAminobenzonitrile molecule                                            
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   N1         0.00000   0.00000   2.43042
       2   N2         0.00000   0.00000  -4.40947
       3   C1         0.00000   0.00000   1.01946
       4   C2         0.00000   1.20456   0.29551
       5   C3         0.00000   1.19939  -1.08268
       6   C4         0.00000   0.00000  -1.79494
       7   C5         0.00000   0.00000  -3.25281
       8   C6         0.00000   1.26713   3.17264
       9   H1         0.00000   2.14085  -1.61967
      10   H2         0.00000   2.14896   0.81439
      11   H3         0.00000   1.05228   4.23809
      12   H4         0.88495   1.86647   2.94733
      13   C2         0.00000  -1.20456   0.29551
      14   C3         0.00000  -1.19939  -1.08268
      15   C6         0.00000  -1.26713   3.17264
      16   H1         0.00000  -2.14085  -1.61967
      17   H2         0.00000  -2.14896   0.81439
      18   H3         0.00000  -1.05228   4.23809
      19   H4        -0.88495   1.86647   2.94733
      20   H4        -0.88495  -1.86647   2.94733
      21   H4         0.88495  -1.86647   2.94733
      --------------------------------------------
      Nuclear repulsion energy =  545.036287
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4
                                    a1  a2  b2  b1
      Frozen orbitals                0   0   0   0
      Occupied orbitals             20   2  12   5
      Secondary orbitals            11   2   9   4
      Deleted orbitals               0   0   0   0
      Total number of orbitals      31   4  21   9
      Number of basis functions     31   4  21   9
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core               50
      Maximum number of NDDO SCF iterations            50
      Maximum number of HF  SCF iterations             50
      Threshold for SCF energy change            0.50E-10
      Threshold for density matrix               0.50E-07
      Threshold for Fock matrix                  0.50E-07
      Threshold for linear dependence            0.10E-07
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.50E-05
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Detected guessorb starting orbitals                                             
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1   -449.12543973  -1685.38207556    691.22034878  0.00E+00   0.75E+00*  0.27E+00*   0.12E+02   0.15E+03   NoneDa    0.
   2   -449.49005006  -1695.58334246    701.05700535 -0.36E+00*  0.24E+00*  0.19E+00*   0.35E+01   0.61E+01   Damp      0.
   3   -449.84261216  -1692.29384039    697.41494118 -0.35E+00*  0.34E+00*  0.11E+00*   0.10E+01   0.65E+00   Damp      0.
   4   -449.84932256  -1693.70818817    698.82257857 -0.67E-02*  0.14E-01*  0.63E-01*   0.43E+00   0.42E+00   Damp      0.
   5   -449.91516008  -1692.97325177    698.02180464 -0.66E-01*  0.12E-01*  0.63E-01*   0.60E-01   0.53E-01   QNRc2D    0.
   6   -449.91531998  -1693.01019245    698.05858542 -0.16E-03*  0.53E-02*  0.16E-02*   0.14E-01   0.32E-01   QNRc2D    0.
   7   -449.91537549  -1693.00877401    698.05711147 -0.56E-04*  0.23E-02*  0.52E-03*   0.37E-02   0.16E-02   QNRc2D    1.
   8   -449.91538157  -1693.00602994    698.05436132 -0.61E-05*  0.12E-02*  0.18E-03*   0.31E-02   0.31E-02   QNRc2D    0.
   9   -449.91538263  -1693.00555703    698.05388735 -0.11E-05*  0.41E-03*  0.12E-03*   0.17E-02   0.71E-03   QNRc2D    0.
  10   -449.91538282  -1693.00646984    698.05479997 -0.19E-06*  0.18E-03*  0.44E-04*   0.82E-03   0.56E-03   QNRc2D    0.
  11   -449.91538285  -1693.00619103    698.05452113 -0.30E-07*  0.32E-04*  0.74E-05*   0.29E-03   0.17E-03   QNRc2D    0.
  12   -449.91538285  -1693.00639249    698.05472259 -0.16E-08*  0.13E-04*  0.37E-05*   0.10E-03   0.69E-04   QNRc2D    0.
  13   -449.91538285  -1693.00636639    698.05469649 -0.30E-09*  0.92E-05*  0.13E-05*   0.24E-04   0.17E-04   QNRc2D    1.
  14   -449.91538285  -1693.00634381    698.05467391 -0.72E-10*  0.18E-05   0.41E-06*   0.13E-04   0.56E-05   QNRc2D    1.
  15   -449.91538285  -1693.00634601    698.05467610 -0.41E-11   0.69E-06   0.16E-06*   0.38E-05   0.27E-05   QNRc2D    1.
  16   -449.91538285  -1693.00634669    698.05467679 -0.68E-12   0.12E-06   0.47E-07    0.94E-06   0.31E-06   QNRc2D    1.
 
       Convergence after 16 Macro Iterations and  1 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                               -449.9153828522
      One-electron energy                           -1693.0063466940
      Two-electron energy                             698.0546767922
      Nuclear repulsion energy                        545.0362870496
      Kinetic energy (interpolated)                   445.7136715154
      Virial theorem                                    1.0094269295
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000000469
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a1 
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -15.3594  -15.3311  -11.1051  -11.0998  -11.0623  -11.0571  -11.0468  -11.0306   -1.1963   -1.1523
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 N1    1s      0.9933    0.0000    0.0004    0.0007    0.0000    0.0000    0.0000    0.0000   -0.1807   -0.0195
        2 N1    2s      0.0314    0.0000   -0.0054   -0.0074    0.0000    0.0001    0.0000    0.0004    0.5876    0.0644
        3 N1    2pz    -0.0005    0.0000    0.0035   -0.0026    0.0000   -0.0001    0.0000   -0.0001   -0.0243    0.0035
        4 N2    1s      0.0000   -0.9939    0.0000    0.0000    0.0000    0.0000    0.0005    0.0000   -0.0061    0.1883
        5 N2    2s      0.0000   -0.0299    0.0000    0.0000    0.0003   -0.0001    0.0068    0.0000    0.0197   -0.5890
        6 N2    2pz     0.0000   -0.0087    0.0000    0.0000    0.0002   -0.0001    0.0017    0.0000    0.0078   -0.2127
        7 C1    1s      0.0005    0.0000    0.9922    0.0139   -0.0008   -0.0007    0.0000   -0.0013   -0.1079    0.0021
        8 C1    2s     -0.0057    0.0000    0.0352    0.0004    0.0000   -0.0003    0.0000   -0.0102    0.2652   -0.0059
        9 C1    2pz    -0.0047    0.0000   -0.0009   -0.0003   -0.0002    0.0000    0.0000    0.0034    0.0649    0.0189
       10 C2    1s      0.0000    0.0000    0.0025   -0.0003    0.0010   -0.0059    0.0004    0.9921   -0.0632    0.0177
       11 C2    2s      0.0004    0.0000   -0.0097   -0.0002    0.0000    0.0072    0.0002    0.0371    0.1549   -0.0435
       12 C2    2py     0.0001    0.0000    0.0053    0.0002   -0.0001   -0.0003    0.0000   -0.0010   -0.0482    0.0055
       13 C2    2pz     0.0005    0.0000   -0.0032   -0.0004   -0.0001   -0.0046   -0.0001   -0.0007    0.0236    0.0180
       14 C3    1s      0.0000    0.0000   -0.0006   -0.0001   -0.0357   -0.9916   -0.0038   -0.0050   -0.0309    0.0404
       15 C3    2s      0.0000    0.0000    0.0003   -0.0001    0.0089   -0.0371   -0.0004   -0.0077    0.0759   -0.1007
       16 C3    2py     0.0001    0.0000    0.0000    0.0000   -0.0054    0.0012   -0.0001    0.0003   -0.0134    0.0289
       17 C3    2pz     0.0000    0.0001    0.0001   -0.0001   -0.0032   -0.0004   -0.0003   -0.0047    0.0196    0.0110
       18 C4    1s      0.0000    0.0000   -0.0007    0.0000   -0.9915    0.0345   -0.0039    0.0013   -0.0186    0.0565
       19 C4    2s      0.0000    0.0002   -0.0001    0.0000   -0.0366    0.0114    0.0052    0.0005    0.0458   -0.1593
       20 C4    2pz     0.0000   -0.0002   -0.0002    0.0000   -0.0002    0.0034   -0.0035    0.0000    0.0099    0.0374
       21 C5    1s      0.0000   -0.0004    0.0000    0.0000    0.0032    0.0036   -0.9928    0.0005   -0.0085    0.1680
       22 C5    2s      0.0000    0.0106    0.0000    0.0000    0.0063   -0.0002   -0.0313   -0.0001    0.0191   -0.3685
       23 C5    2pz     0.0000   -0.0076    0.0000    0.0000    0.0048   -0.0003    0.0017   -0.0001    0.0005    0.1683
       24 C6    1s      0.0007    0.0000   -0.0137    0.9920    0.0000   -0.0001    0.0000    0.0004   -0.1062   -0.0138
       25 C6    2s     -0.0072    0.0000   -0.0006    0.0369    0.0000    0.0000    0.0000   -0.0001    0.2712    0.0359
       26 C6    2py     0.0052    0.0000    0.0001    0.0004    0.0000    0.0000    0.0000    0.0001   -0.0843   -0.0105
       27 C6    2pz     0.0030    0.0000    0.0005    0.0003    0.0000    0.0000    0.0000    0.0002   -0.0489   -0.0050
       28 H1    1s      0.0000    0.0000   -0.0001    0.0000    0.0001    0.0069    0.0005    0.0001    0.0108   -0.0201
       29 H2    1s     -0.0001    0.0000    0.0001   -0.0002    0.0001    0.0000    0.0000   -0.0070    0.0288   -0.0060
       30 H3    1s      0.0004    0.0000   -0.0001   -0.0070    0.0000    0.0000    0.0000   -0.0001    0.0461    0.0069
       31 H4    1s      0.0003    0.0000   -0.0001   -0.0098    0.0000    0.0000    0.0000    0.0001    0.0622    0.0085
 
          Orbital       11        12        13        14        15        16        17        18        19        20
          Energy       -1.1002   -0.9790   -0.8651   -0.7659   -0.6986   -0.6400   -0.5911   -0.5314   -0.4836   -0.4451
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 N1    1s      0.0605    0.0230    0.0778    0.0801    0.0141   -0.0217   -0.0174   -0.0174   -0.0079   -0.0077
        2 N1    2s     -0.2029   -0.0793   -0.2931   -0.3152   -0.0605    0.0954    0.0741    0.0821    0.0275    0.0328
        3 N1    2pz    -0.0430   -0.1429    0.1779   -0.0643   -0.0961    0.3364    0.0476    0.1362   -0.3655   -0.1215
        4 N2    1s      0.0611   -0.0394   -0.0290    0.0344    0.0412    0.0380   -0.0075    0.0521    0.0682   -0.1053
        5 N2    2s     -0.1864    0.1182    0.0899   -0.1132   -0.1467   -0.1427    0.0326   -0.2317   -0.3330    0.5708
        6 N2    2pz    -0.0593    0.0238    0.0059    0.0095    0.0282    0.0470   -0.0123    0.1488    0.2806   -0.5905
        7 C1    1s     -0.0583   -0.1305    0.0497   -0.0897    0.0177    0.0266    0.0791    0.0163    0.0046    0.0042
        8 C1    2s      0.1530    0.3596   -0.1448    0.2705   -0.0519   -0.0904   -0.2709   -0.0587   -0.0051   -0.0101
        9 C1    2pz    -0.0940   -0.0546   -0.1711   -0.1294    0.1158   -0.2117    0.0664   -0.1663    0.3251    0.0943
       10 C2    1s     -0.1222   -0.1042   -0.0849    0.0052   -0.0534   -0.0696   -0.0500   -0.0011    0.0015   -0.0108
       11 C2    2s      0.3051    0.2763    0.2343   -0.0133    0.1763    0.2188    0.1696   -0.0091   -0.0094    0.0339
       12 C2    2py    -0.0539   -0.0895    0.0411   -0.1809    0.2855    0.0060    0.2573   -0.2190    0.0844   -0.0108
       13 C2    2pz    -0.0638    0.0948   -0.0885    0.2078    0.1124   -0.0008    0.0087   -0.2741   -0.3119   -0.2289
       14 C3    1s     -0.1485    0.0744   -0.0331    0.1066    0.0067    0.0565    0.0469   -0.0067   -0.0159    0.0050
       15 C3    2s      0.3768   -0.2012    0.0900   -0.3180   -0.0094   -0.1838   -0.1677    0.0207    0.0474   -0.0208
       16 C3    2py    -0.0790    0.0838    0.0724   -0.1493    0.2933   -0.0005   -0.3375    0.1160   -0.0613    0.0484
       17 C3    2pz     0.0328    0.1326    0.1556   -0.0932   -0.0473    0.1359    0.1643    0.2316    0.3259    0.2384
       18 C4    1s     -0.1087    0.1328    0.0807   -0.0657    0.0140   -0.0019   -0.0534    0.0447    0.0165   -0.0042
       19 C4    2s      0.2693   -0.3524   -0.2256    0.1923   -0.0385    0.0085    0.1784   -0.1492   -0.0493    0.0100
       20 C4    2pz     0.0698   -0.0038    0.0707   -0.1384   -0.2845   -0.2055    0.1158   -0.1920   -0.0352   -0.2254
       21 C5    1s      0.0225    0.0247    0.0380   -0.0589   -0.0704   -0.0683    0.0073   -0.0707   -0.0655    0.0357
       22 C5    2s     -0.0415   -0.0761   -0.1149    0.1847    0.2264    0.2260   -0.0243    0.2408    0.2173   -0.0849
       23 C5    2pz     0.1162   -0.1440   -0.1349    0.1724    0.1805    0.1567   -0.0070    0.0767   -0.0385    0.3599
       24 C6    1s      0.0560    0.0895   -0.1338   -0.0668   -0.0042    0.0258    0.0025   -0.0181    0.0115    0.0017
       25 C6    2s     -0.1496   -0.2537    0.3994    0.2067    0.0129   -0.0819   -0.0045    0.0691   -0.0507   -0.0091
       26 C6    2py     0.0393    0.0316    0.0873    0.1850    0.1142   -0.3647    0.0592    0.0952    0.0914    0.0478
       27 C6    2pz     0.0130   -0.0181    0.1043    0.0869   -0.0531    0.1402   -0.2320   -0.3509    0.2665    0.0532
       28 H1    1s      0.0672   -0.0571    0.0243   -0.1702    0.1773   -0.1292   -0.3775    0.0038   -0.1810   -0.0981
       29 H2    1s      0.0521    0.0688    0.0844   -0.0352    0.2797    0.0840    0.2829   -0.2657   -0.1001   -0.1125
       30 H3    1s     -0.0336   -0.0818    0.1766    0.1091   -0.0482    0.1351   -0.2178   -0.3392    0.2473    0.0458
       31 H4    1s     -0.0371   -0.0779    0.1913    0.1750    0.0885   -0.2869    0.1009    0.1872   -0.0549    0.0042
 
          Orbital       21        22        23        24        25        26
          Energy        0.5185    0.5417    0.5866    0.6630    0.6871    0.7139
          Occ. No.      0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 N1    1s      0.1795   -0.0363    0.0436   -0.0396    0.0202    0.0302
        2 N1    2s     -1.1177    0.2260   -0.2815    0.2602   -0.1255   -0.1799
        3 N1    2pz    -0.0592    0.2783    0.4370    0.0188   -0.0554   -0.1110
        4 N2    1s     -0.0086   -0.0388    0.0295    0.0169   -0.0254    0.0063
        5 N2    2s      0.0519    0.2361   -0.1858   -0.1149    0.1767   -0.0445
        6 N2    2pz     0.0679    0.3053   -0.2310   -0.1335    0.2019   -0.0500
        7 C1    1s     -0.0683   -0.0323   -0.0679    0.1107    0.0055   -0.0782
        8 C1    2s      0.3850    0.1967    0.3903   -0.6817   -0.0305    0.4930
        9 C1    2pz     0.3985    0.0352    0.4538    0.1331    0.0737   -0.2271
       10 C2    1s     -0.0056   -0.0513    0.0130   -0.1430   -0.0431    0.1050
       11 C2    2s      0.0533    0.3136   -0.0743    0.9028    0.2518   -0.6672
       12 C2    2py     0.1990    0.2568    0.1691    0.0748    0.0809    0.0323
       13 C2    2pz     0.1416   -0.0397    0.2828    0.5371   -0.0627   -0.3410
       14 C3    1s     -0.0444   -0.0301   -0.0216   -0.0290    0.1872   -0.0471
       15 C3    2s      0.2712    0.1935    0.1288    0.2013   -1.1893    0.2883
       16 C3    2py     0.1772    0.3578   -0.0721   -0.0387   -0.0626    0.0394
       17 C3    2pz     0.0750   -0.2392    0.2562   -0.1381    0.5049   -0.1555
       18 C4    1s     -0.0258   -0.0945    0.0536    0.0522   -0.1552    0.0371
       19 C4    2s      0.1573    0.5593   -0.3148   -0.3241    0.9647   -0.2308
       20 C4    2pz    -0.0946   -0.4940    0.4245    0.1469    0.0554   -0.0108
       21 C5    1s      0.0274    0.1272   -0.0932   -0.0474    0.0710   -0.0170
       22 C5    2s     -0.1789   -0.8269    0.6159    0.3260   -0.4861    0.1181
       23 C5    2pz    -0.0543   -0.2519    0.1666    0.0578   -0.0756    0.0152
       24 C6    1s     -0.0981    0.0126   -0.0154   -0.0724   -0.0867   -0.1928
       25 C6    2s      0.5184   -0.0504    0.1053    0.4716    0.5420    1.2252
       26 C6    2py    -0.6045    0.1708   -0.1961    0.5735    0.0675    0.2622
       27 C6    2pz    -0.5855    0.4734    0.6395   -0.1574    0.0806    0.1751
       28 H1    1s     -0.2905   -0.5743    0.1253   -0.1126    0.8912   -0.2649
       29 H2    1s     -0.3610   -0.3853   -0.2491   -0.7487   -0.1735    0.5359
       30 H3    1s      0.1368   -0.3972   -0.7131    0.0828   -0.2707   -0.5597
       31 H4    1s     -0.1266    0.1318    0.3210   -0.6950   -0.3465   -0.9055

      Molecular orbitals for symmetry species 2: a2 
 
          Orbital        1         2         3         4
          Energy       -0.5464   -0.3036    0.2586    0.6779
          Occ. No.      2.0000    2.0000    0.0000    0.0000
 
        1 C2    2px     0.0188   -0.6595   -0.8010    0.0249
        2 C3    2px     0.0077   -0.6395    0.8179   -0.0111
        3 C6    2px     0.5831    0.0219    0.0262    1.1027
        4 H4    1s      0.5990    0.0122   -0.0081   -1.2208

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -11.0999  -11.0572  -11.0306   -0.9798   -0.9388   -0.7891   -0.6122   -0.5558   -0.5377   -0.5076
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 N1    2py     0.0045    0.0000   -0.0001   -0.0735    0.2011   -0.0267   -0.2814    0.0202    0.3444    0.2785
        2 N2    2py     0.0000    0.0000    0.0000   -0.0041   -0.0024    0.0197   -0.0520   -0.0106   -0.0730   -0.0367
        3 C1    2py     0.0002   -0.0001    0.0054   -0.1419    0.0089   -0.2443   -0.2657   -0.1776   -0.1156    0.0703
        4 C2    1s      0.0003   -0.0089   -0.9920    0.1732    0.0386    0.1373   -0.0244    0.0366    0.0182    0.0070
        5 C2    2s     -0.0001    0.0069   -0.0366   -0.4600   -0.1050   -0.3991    0.0777   -0.1156   -0.0713   -0.0282
        6 C2    2py     0.0000    0.0001    0.0010   -0.0126   -0.0070   -0.0030    0.1647    0.3659   -0.0589   -0.0005
        7 C2    2pz     0.0002   -0.0044    0.0009    0.0819    0.0700   -0.1824   -0.2963    0.1594   -0.3445    0.0539
        8 C3    1s      0.0001   -0.9921    0.0082    0.1687    0.0719   -0.1327    0.0024    0.0262   -0.0282    0.0084
        9 C3    2s      0.0001   -0.0362    0.0076   -0.4537   -0.1963    0.3894   -0.0096   -0.0807    0.0959   -0.0219
       10 C3    2py     0.0000    0.0010    0.0001   -0.0156   -0.0070    0.0043    0.1334    0.3796    0.0749    0.2420
       11 C3    2pz     0.0001   -0.0007    0.0045   -0.0932   -0.0229   -0.1985    0.3359   -0.1784    0.3023   -0.0417
       12 C4    2py     0.0000    0.0054   -0.0002   -0.1237   -0.0606    0.2351   -0.2514   -0.1634   -0.1831   -0.1519
       13 C5    2py     0.0000    0.0001    0.0000   -0.0105   -0.0062    0.0445   -0.0890   -0.0190   -0.1049   -0.0506
       14 C6    1s     -0.9920   -0.0001   -0.0003    0.0614   -0.2120   -0.0406   -0.0173    0.0087   -0.0117   -0.0177
       15 C6    2s     -0.0370    0.0000    0.0000   -0.1742    0.6134    0.1253    0.0522   -0.0287    0.0499    0.0715
       16 C6    2py     0.0000    0.0000    0.0000   -0.0041    0.0243    0.0226    0.1356    0.0831   -0.1543   -0.4876
       17 C6    2pz    -0.0004    0.0000   -0.0001    0.0144   -0.0089    0.0557    0.2880   -0.1982   -0.3936    0.2413
       18 H1    1s      0.0000    0.0067   -0.0002   -0.1216   -0.0592    0.2041   -0.0437    0.3179   -0.0267    0.2046
       19 H2    1s      0.0002   -0.0001    0.0068   -0.1306   -0.0128   -0.2036    0.0332    0.3009   -0.2152   -0.0304
       20 H3    1s      0.0070    0.0000    0.0001   -0.0391    0.1620    0.0692    0.2172   -0.1859   -0.2913    0.3236
       21 H4    1s      0.0097    0.0000    0.0000   -0.0707    0.2491    0.0508    0.0471    0.1018    0.0068   -0.3853
 
          Orbital       11        12        13        14        15        16
          Energy       -0.4464   -0.3922    0.3750    0.5966    0.6629    0.7157
          Occ. No.      2.0000    2.0000    0.0000    0.0000    0.0000    0.0000
 
        1 N1    2py    -0.1900    0.0187    0.0041   -0.5338   -0.3759   -0.2229
        2 N2    2py    -0.1759   -0.6078   -0.8054   -0.0389    0.0662    0.0526
        3 C1    2py     0.3468   -0.0759    0.0184   -0.4493    0.0459   -0.3852
        4 C2    1s     -0.0077    0.0116   -0.0220   -0.0463   -0.0742   -0.1372
        5 C2    2s      0.0172   -0.0374    0.1197    0.2825    0.4852    0.8938
        6 C2    2py    -0.4098    0.1128    0.0280   -0.5710    0.4017    0.0597
        7 C2    2pz     0.0876    0.0631   -0.0883   -0.0199    0.1487    0.0033
        8 C3    1s     -0.0020   -0.0264    0.0532    0.0554   -0.0170    0.0915
        9 C3    2s      0.0216    0.0977   -0.2964   -0.3441    0.1182   -0.5879
       10 C3    2py     0.3039   -0.2017    0.1928   -0.4005    0.5636   -0.0656
       11 C3    2pz    -0.0431   -0.1252    0.0925   -0.0292   -0.2295   -0.2077
       12 C4    2py    -0.2332    0.1763    0.1425   -0.1619    0.2370    0.1646
       13 C5    2py    -0.1974   -0.5576    0.8077    0.0530   -0.1000   -0.0904
       14 C6    1s      0.0137   -0.0006   -0.0016   -0.0442   -0.0455   -0.1702
       15 C6    2s     -0.0578    0.0034    0.0085    0.2258    0.2536    1.0752
       16 C6    2py     0.2491   -0.0376    0.0078   -0.7457   -0.5920    0.4181
       17 C6    2pz     0.0357    0.0041    0.0026   -0.0242    0.2619   -0.2693
       18 H1    1s      0.3131   -0.0974   -0.0040    0.5450   -0.6258    0.2535
       19 H2    1s     -0.3239    0.1303   -0.0868    0.3582   -0.6664   -0.4389
       20 H3    1s     -0.0363    0.0145   -0.0092   -0.2890   -0.5446   -0.1627
       21 H4    1s      0.1412   -0.0244   -0.0011    0.3636    0.3917   -0.9720

      Molecular orbitals for symmetry species 4: b1 
 
          Orbital        1         2         3         4         5         6         7         8         9
          Energy       -0.6094   -0.4964   -0.4272   -0.3510   -0.2264    0.2278    0.4087    0.5263    0.7035
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    0.0000    0.0000    0.0000    0.0000
 
        1 N1    2px    -0.3878   -0.0733    0.2463    0.5592   -0.6091    0.2570    0.1648    0.0987    0.2892
        2 N2    2px    -0.0039   -0.1914   -0.4557    0.3618    0.2343    0.3892   -0.6094    0.3708    0.0034
        3 C1    2px    -0.1565   -0.2602    0.3324    0.2439    0.2966   -0.5890   -0.5190   -0.3870   -0.1253
        4 C2    2px    -0.0914   -0.3675    0.2779   -0.0690    0.4681    0.2518    0.5495    0.5606    0.0554
        5 C3    2px    -0.0435   -0.4139    0.0313   -0.3537   -0.1800    0.5479   -0.2197   -0.6705   -0.0239
        6 C4    2px    -0.0224   -0.3690   -0.1616   -0.3012   -0.4425   -0.5291   -0.1545    0.6254    0.0130
        7 C5    2px    -0.0073   -0.2554   -0.4702    0.2652    0.0753   -0.2614    0.6689   -0.5046   -0.0055
        8 C6    2px    -0.4996    0.1471   -0.1531   -0.1604    0.0516    0.0446    0.0571    0.0635   -1.1102
        9 H4    1s     -0.4429    0.1578   -0.2028   -0.2994    0.2476   -0.1200   -0.1069   -0.0973    1.1814
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             N1      N2      C1      C2      C3      C4      C5      C6      H1      H2      H3      H4    
      1s     1.9947  1.9975  1.9929  1.9926  1.9928  1.9924  1.9948  1.9921  0.9231  0.9335  0.9244  0.9312
      2s     1.4219  1.7679  1.1083  1.1172  1.1375  1.0867  1.0694  1.1719  0.0000  0.0000  0.0000  0.0000
      2px    1.8097  1.0728  0.9268  1.0832  0.9527  1.1129  0.9597  1.0339  0.0000  0.0000  0.0000  0.0000
      2pz    1.0252  1.3296  0.8439  0.9489  0.9738  0.8683  0.9456  0.9802  0.0000  0.0000  0.0000  0.0000
      2py    1.0311  1.0405  0.9915  0.9532  0.9771  0.9605  0.9656  0.8945  0.0000  0.0000  0.0000  0.0000
      Total  7.2825  7.2083  5.8634  6.0951  6.0339  6.0207  5.9351  6.0726  0.9231  0.9335  0.9244  0.9312
 
      N-E   -0.2825 -0.2083  0.1366 -0.0951 -0.0339 -0.0207  0.0649 -0.0726  0.0769  0.0665  0.0756  0.0688
 
      Total electronic charge=   78.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    5.6502           Total=    5.6502
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=  -62.0476              XY=    0.0000              XZ=    0.0000              YY=  -55.6057
                    YZ=    0.0000              ZZ=  -75.1423
      In traceless form (Debye*Ang)
                    XX=    3.3265              XY=    0.0000              XZ=    0.0000              YY=   12.9892
                    YZ=    0.0000              ZZ=  -16.3157
--- Stop Module:  scf at Fri Oct  7 14:31:02 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:31:03 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module ALASKA with 2000 MB of memory
                                              at 14:31:03 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
                     Threshold for contributions to the gradient: .100E-06
 
 
                    ********************************************
                    * Symmetry Adapted Cartesian Displacements *
                    ********************************************
 
 
           Irreducible representation : a1 
           Basis function(s) of irrep: z                                                                               
 
 Basis Label        Type   Center Phase
   1   N1           z         1     1
   2   N2           z         2     1
   3   C1           z         3     1
   4   C2           y         4     1      5    -1
   5   C2           z         4     1      5     1
   6   C3           y         6     1      7    -1
   7   C3           z         6     1      7     1
   8   C4           z         8     1
   9   C5           z         9     1
  10   C6           y        10     1     11    -1
  11   C6           z        10     1     11     1
  12   H1           y        12     1     13    -1
  13   H1           z        12     1     13     1
  14   H2           y        14     1     15    -1
  15   H2           z        14     1     15     1
  16   H3           y        16     1     17    -1
  17   H3           z        16     1     17     1
  18   H4           x        18     1     19    -1     20    -1     21     1
  19   H4           y        18     1     19     1     20    -1     21    -1
  20   H4           z        18     1     19     1     20     1     21     1
 
           Irreducible representation : a2 
           Basis function(s) of irrep: xy, Rz, I                                                                       
 
 Basis Label        Type   Center Phase
  21   C2           x         4     1      5    -1
  22   C3           x         6     1      7    -1
  23   C6           x        10     1     11    -1
  24   H1           x        12     1     13    -1
  25   H2           x        14     1     15    -1
  26   H3           x        16     1     17    -1
  27   H4           x        18     1     19     1     20    -1     21    -1
  28   H4           y        18     1     19    -1     20    -1     21     1
  29   H4           z        18     1     19    -1     20     1     21    -1
 
           Irreducible representation : b2 
           Basis function(s) of irrep: y, yz, Rx                                                                       
 
 Basis Label        Type   Center Phase
  30   N1           y         1     1
  31   N2           y         2     1
  32   C1           y         3     1
  33   C2           y         4     1      5     1
  34   C2           z         4     1      5    -1
  35   C3           y         6     1      7     1
  36   C3           z         6     1      7    -1
  37   C4           y         8     1
  38   C5           y         9     1
  39   C6           y        10     1     11     1
  40   C6           z        10     1     11    -1
  41   H1           y        12     1     13     1
  42   H1           z        12     1     13    -1
  43   H2           y        14     1     15     1
  44   H2           z        14     1     15    -1
  45   H3           y        16     1     17     1
  46   H3           z        16     1     17    -1
  47   H4           x        18     1     19    -1     20     1     21    -1
  48   H4           y        18     1     19     1     20     1     21     1
  49   H4           z        18     1     19     1     20    -1     21    -1
 
           Irreducible representation : b1 
           Basis function(s) of irrep: x, xz, Ry                                                                       
 
 Basis Label        Type   Center Phase
  50   N1           x         1     1
  51   N2           x         2     1
  52   C1           x         3     1
  53   C2           x         4     1      5     1
  54   C3           x         6     1      7     1
  55   C4           x         8     1
  56   C5           x         9     1
  57   C6           x        10     1     11     1
  58   H1           x        12     1     13     1
  59   H2           x        14     1     15     1
  60   H3           x        16     1     17     1
  61   H4           x        18     1     19     1     20     1     21     1
  62   H4           y        18     1     19    -1     20     1     21    -1
  63   H4           z        18     1     19    -1     20    -1     21     1
 
                     No automatic utilization of translational and rotational invariance of the energy is employed.
 
 Conventional ERI gradients!
 
 Wavefunction type: RHF-SCF 
 
 A total of 38687862. entities were prescreened and 25719892. were kept.
 
 **************************************************
 *                                                *
 *              Molecular gradients               *
 *                                                *
 **************************************************
 
                Irreducible representation: a1 
 
                N1         z                -0.5626554E-05
                N2         z                 0.9976807E-04
                C1         z                 0.1635621E-04
                C2         y                -0.1104334E-04
                C2         z                -0.4389435E-05
                C3         y                -0.1008531E-04
                C3         z                -0.2656532E-04
                C4         z                -0.1884513E-04
                C5         z                -0.1005069E-03
                C6         y                 0.2417536E-04
                C6         z                 0.4098574E-04
                H1         y                 0.6350027E-05
                H1         z                 0.1378687E-04
                H2         y                 0.1380691E-04
                H2         z                -0.9326760E-05
                H3         y                -0.2065559E-05
                H3         z                -0.2345084E-05
                H4         x                 0.1620784E-05
                H4         y                 0.6378473E-05
                H4         z                -0.3859421E-05
 
--- Stop Module:  alaska at Fri Oct  7 14:31:06 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:31:07 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SLAPAF with 2000 MB of memory
                                              at 14:31:07 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
      Slapaf input parameters:
          ------------------------
 
 
 
 Max iterations:                            2000
 Convergence test a la Schlegel.
 Convergence criterion on gradient/para.<=: 0.3E-03
 Convergence criterion on step/parameter<=: 0.3E-03
 Convergence criterion on energy change <=: 0.1E-05
 Max norm of step:     0.30E+00
 
 Line search is performed
 
 
 -Optimization for minimum.
  Optimization method: RS-RFO.
 
 -Initial Hessian guessed by Hessian Model Function (HMF).
  HMF augmented with weak interactions.
 
 -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
  Max number of points in Hessian update:  5
 
 -Relaxation will be done in nonredundant internal coordinates, based on
  force constant weighted redundant internal coordinates.
 
 
 ******************************************
 * Statistics of the internal coordinates *
 ******************************************
 Translations and Rotations:         0
 Bonds                     :        11
 Angles                    :        18
 Torsions                  :        20
 Out-of-plane angles       :         5
 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -449.91538285  0.00000000 0.000169-0.000086 nrc018   0.000171  nrc015     -449.91538287 RS-RFO  None    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.1287E-03  0.1200E-02     Yes   + 0.3866E-04  0.3000E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.2281E-03  0.1800E-02     Yes   + 0.8604E-04  0.4500E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 
 Geometry is converged in   1 iterations to a Minimum Structure
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the final structure
********************************************************************************
 
  NOTE: on convergence the final predicted structure will be printed here.
  This is not identical to the structure printed in the head of the output.
 
 *********************************************************
 * Nuclear coordinates of the final structure / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  N1               0.000000        0.000000        4.592736
  N2               0.000000        0.000000       -8.332619
  C1               0.000000        0.000000        1.926463
  C2               0.000000        2.276320        0.558493
  C3               0.000000        2.266554       -2.045868
  C4               0.000000        0.000000       -3.391783
  C5               0.000000        0.000000       -6.146753
  C6               0.000000        2.394479        5.995284
  H1               0.000000        4.045573       -3.060793
  H2               0.000000        4.060878        1.539193
  H3               0.000000        1.988508        8.008712
  H4               1.672327        3.527032        5.569545
 
 
 *********************************************************
 * Nuclear coordinates of the final structure / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  N1               0.000000        0.000000        2.430371
  N2               0.000000        0.000000       -4.409432
  C1               0.000000        0.000000        1.019440
  C2               0.000000        1.204577        0.295542
  C3               0.000000        1.199409       -1.082627
  C4               0.000000        0.000000       -1.794854
  C5               0.000000        0.000000       -3.252722
  C6               0.000000        1.267104        3.172568
  H1               0.000000        2.140825       -1.619702
  H2               0.000000        2.148924        0.814506
  H3               0.000000        1.052273        4.238028
  H4               0.884958        1.866425        2.947276
 
 
                    ************************************************* 
                    **** InterNuclear Distances / Bohr, Angstrom **** 
                    ************************************************* 
 
     Atom centers         Bohr        Angstrom
   14 H2        4 C2      2.036276        1.077551
   15 H2        5 C2    
   12 H1        6 C3      2.048166        1.083843
   13 H1        7 C3    
   16 H3       10 C6      2.053949        1.086903
   17 H3       11 C6    
   18 H4       10 C6      2.064125        1.092288
   19 H4       10 C6    
   20 H4       11 C6    
   21 H4       11 C6    
    9 C5        2 N2      2.185866        1.156710
    6 C3        4 C2      2.604379        1.378178
    7 C3        5 C2    
    8 C4        6 C3      2.636049        1.394937
    8 C4        7 C3    
    4 C2        3 C1      2.655744        1.405359
    5 C2        3 C1    
    3 C1        1 N1      2.666273        1.410931
    9 C5        8 C4      2.754971        1.457868
   10 C6        1 N1      2.775008        1.468471
   11 C6        1 N1    
   18 H4       16 H3      3.333657        1.764096
   19 H4       16 H3    
   20 H4       17 H3    
   21 H4       17 H3    
   19 H4       18 H4      3.344655        1.769915
   21 H4       20 H4    
   16 H3        1 N1      3.952602        2.091627
   17 H3        1 N1    
   17 H3       16 H3      3.977016        2.104546
   14 H2        6 C3      4.009022        2.121483
   15 H2        7 C3    
   18 H4        1 N1      4.023779        2.129292
   19 H4        1 N1    
   20 H4        1 N1    
   21 H4        1 N1    
   12 H1        4 C2      4.028583        2.131834
   13 H1        5 C2    
   12 H1        8 C4      4.059091        2.147978
   13 H1        8 C4    
   14 H2        3 C1      4.079302        2.158674
   15 H2        3 C1    
   18 H4       14 H2      4.396068        2.326299
   19 H4       14 H2    
   20 H4       15 H2    
   21 H4       15 H2    
    7 C3        6 C3      4.533108        2.398817
    5 C2        4 C2      4.552640        2.409153
    8 C4        4 C2      4.559200        2.412625
    8 C4        5 C2    
    6 C3        3 C1      4.573475        2.420179
    7 C3        3 C1    
   14 H2       12 H1      4.600011        2.434221
   15 H2       13 H1    
    4 C2        1 N1      4.632143        2.451225
    5 C2        1 N1    
    9 C5        6 C3      4.685566        2.479495
    9 C5        7 C3    
   10 C6        3 C1      4.721105        2.498301
   11 C6        3 C1    
   14 H2       10 C6      4.757482        2.517551
   15 H2       11 C6    
   11 C6       10 C6      4.788957        2.534207
   16 H3       11 C6      4.823325        2.552394
   17 H3       10 C6    
    8 C4        2 N2      4.940836        2.614578
   14 H2        1 N1      5.080832        2.688660
   15 H2        1 N1    
   12 H1        9 C5      5.088204        2.692562
   13 H1        9 C5    
    6 C3        5 C2      5.236449        2.771009
    7 C3        4 C2    
    8 C4        3 C1      5.318246        2.814294
   18 H4        3 C1      5.339353        2.825464
   19 H4        3 C1    
   20 H4        3 C1    
   21 H4        3 C1    
   18 H4        4 C2      5.428776        2.872785
   19 H4        4 C2    
   20 H4        5 C2    
   21 H4        5 C2    
   10 C6        4 C2      5.438075        2.877705
   11 C6        5 C2    
 
                **************************************************
                * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
                **************************************************
                                     0.0001
 
--- Stop Module:  slapaf at Fri Oct  7 14:31:07 2016 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: last_energy at Fri Oct  7 14:31:09 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                               MOLCAS executing module Last_Energy with 2000 MB of memory
                                              at 14:31:09 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:31:09 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
    Geometry read from RUNFILE
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Two-Electron Repulsion integrals
 
 Title:
                             p-Dimethylaminobenzonitrile molecule.                      
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the yz-plane  
                    Rotation around the z-axis  
 
 
                    Character Table for C2v
 
                             E   s(yz) C2(z) s(xz)
                    a1       1     1     1     1  z
                    a2       1    -1     1    -1  xy, Rz, I
                    b2       1     1    -1    -1  y, yz, Rx
                    b1       1    -1    -1     1  x, xz, Ry
 
                    Unitary symmetry adaptation
 
 
      Basis set label:N.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  7.000000 au
      Associated Actual Charge     7.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       6       2        X                  
         p       3       1        X                  
      Basis set label:C.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       6       2        X                  
         p       3       1        X                  
      Basis set label:H.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       3       1        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      N1               0.000000       0.000000       4.592736              0.000000       0.000000       2.430371
        2      N2               0.000000       0.000000      -8.332619              0.000000       0.000000      -4.409432
        3      C1               0.000000       0.000000       1.926463              0.000000       0.000000       1.019440
        4      C2               0.000000       2.276320       0.558493              0.000000       1.204577       0.295542
        5      C2               0.000000      -2.276320       0.558493              0.000000      -1.204577       0.295542
        6      C3               0.000000       2.266554      -2.045868              0.000000       1.199409      -1.082627
        7      C3               0.000000      -2.266554      -2.045868              0.000000      -1.199409      -1.082627
        8      C4               0.000000       0.000000      -3.391783              0.000000       0.000000      -1.794854
        9      C5               0.000000       0.000000      -6.146753              0.000000       0.000000      -3.252722
       10      C6               0.000000       2.394479       5.995284              0.000000       1.267104       3.172568
       11      C6               0.000000      -2.394479       5.995284              0.000000      -1.267104       3.172568
       12      H1               0.000000       4.045573      -3.060793              0.000000       2.140825      -1.619702
       13      H1               0.000000      -4.045573      -3.060793              0.000000      -2.140825      -1.619702
       14      H2               0.000000       4.060878       1.539193              0.000000       2.148924       0.814506
       15      H2               0.000000      -4.060878       1.539193              0.000000      -2.148924       0.814506
       16      H3               0.000000       1.988508       8.008712              0.000000       1.052273       4.238028
       17      H3               0.000000      -1.988508       8.008712              0.000000      -1.052273       4.238028
       18      H4               1.672327       3.527032       5.569545              0.884958       1.866425       2.947276
       19      H4              -1.672327       3.527032       5.569545             -0.884958       1.866425       2.947276
       20      H4              -1.672327      -3.527032       5.569545             -0.884958      -1.866425       2.947276
       21      H4               1.672327      -3.527032       5.569545              0.884958      -1.866425       2.947276
 
                    ************************************************* 
                    **** InterNuclear Distances / Bohr, Angstrom **** 
                    ************************************************* 
 
     Atom centers         Bohr        Angstrom
   14 H2        4 C2      2.036276        1.077551
   15 H2        5 C2    
   12 H1        6 C3      2.048166        1.083843
   13 H1        7 C3    
   16 H3       10 C6      2.053949        1.086903
   17 H3       11 C6    
   18 H4       10 C6      2.064125        1.092288
   19 H4       10 C6    
   20 H4       11 C6    
   21 H4       11 C6    
    9 C5        2 N2      2.185866        1.156710
    6 C3        4 C2      2.604379        1.378178
    7 C3        5 C2    
    8 C4        6 C3      2.636049        1.394937
    8 C4        7 C3    
    4 C2        3 C1      2.655744        1.405359
    5 C2        3 C1    
    3 C1        1 N1      2.666273        1.410931
    9 C5        8 C4      2.754971        1.457868
   10 C6        1 N1      2.775008        1.468471
   11 C6        1 N1    
   18 H4       16 H3      3.333657        1.764096
   19 H4       16 H3    
   20 H4       17 H3    
   21 H4       17 H3    
   19 H4       18 H4      3.344655        1.769915
   21 H4       20 H4    
   16 H3        1 N1      3.952602        2.091627
   17 H3        1 N1    
   17 H3       16 H3      3.977016        2.104546
   14 H2        6 C3      4.009022        2.121483
   15 H2        7 C3    
   18 H4        1 N1      4.023779        2.129292
   19 H4        1 N1    
   20 H4        1 N1    
   21 H4        1 N1    
   12 H1        4 C2      4.028583        2.131834
   13 H1        5 C2    
   12 H1        8 C4      4.059091        2.147978
   13 H1        8 C4    
   14 H2        3 C1      4.079302        2.158674
   15 H2        3 C1    
   18 H4       14 H2      4.396068        2.326299
   19 H4       14 H2    
   20 H4       15 H2    
   21 H4       15 H2    
    7 C3        6 C3      4.533108        2.398817
    5 C2        4 C2      4.552640        2.409153
    8 C4        4 C2      4.559200        2.412625
    8 C4        5 C2    
    6 C3        3 C1      4.573475        2.420179
    7 C3        3 C1    
   14 H2       12 H1      4.600011        2.434221
   15 H2       13 H1    
    4 C2        1 N1      4.632143        2.451225
    5 C2        1 N1    
    9 C5        6 C3      4.685566        2.479495
    9 C5        7 C3    
   10 C6        3 C1      4.721105        2.498301
   11 C6        3 C1    
   14 H2       10 C6      4.757482        2.517551
   15 H2       11 C6    
   11 C6       10 C6      4.788957        2.534207
   16 H3       11 C6      4.823325        2.552394
   17 H3       10 C6    
    8 C4        2 N2      4.940836        2.614578
   14 H2        1 N1      5.080832        2.688660
   15 H2        1 N1    
   12 H1        9 C5      5.088204        2.692562
   13 H1        9 C5    
    6 C3        5 C2      5.236449        2.771009
    7 C3        4 C2    
    8 C4        3 C1      5.318246        2.814294
   18 H4        3 C1      5.339353        2.825464
   19 H4        3 C1    
   20 H4        3 C1    
   21 H4        3 C1    
   18 H4        4 C2      5.428776        2.872785
   19 H4        4 C2    
   20 H4        5 C2    
   21 H4        5 C2    
   10 C6        4 C2      5.438075        2.877705
   11 C6        5 C2    
 
 
            Nuclear Potential Energy            545.04235890 au
 
 
      Basis set specifications :
      Symmetry species         a1   a2   b2   b1 
      Basis functions           31    4   21    9
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:31:10 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                       p-Dimethylaminobenzonitrile molecule.                  
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:31:09 2016        
 
 
       Title:
        DMAminobenzonitrile molecule                                            
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   N1         0.00000   0.00000   2.43037
       2   N2         0.00000   0.00000  -4.40943
       3   C1         0.00000   0.00000   1.01944
       4   C2         0.00000   1.20458   0.29554
       5   C3         0.00000   1.19941  -1.08263
       6   C4         0.00000   0.00000  -1.79485
       7   C5         0.00000   0.00000  -3.25272
       8   C6         0.00000   1.26710   3.17257
       9   H1         0.00000   2.14083  -1.61970
      10   H2         0.00000   2.14892   0.81451
      11   H3         0.00000   1.05227   4.23803
      12   H4         0.88496   1.86643   2.94728
      13   C2         0.00000  -1.20458   0.29554
      14   C3         0.00000  -1.19941  -1.08263
      15   C6         0.00000  -1.26710   3.17257
      16   H1         0.00000  -2.14083  -1.61970
      17   H2         0.00000  -2.14892   0.81451
      18   H3         0.00000  -1.05227   4.23803
      19   H4        -0.88496   1.86643   2.94728
      20   H4        -0.88496  -1.86643   2.94728
      21   H4         0.88496  -1.86643   2.94728
      --------------------------------------------
      Nuclear repulsion energy =  545.042359
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4
                                    a1  a2  b2  b1
      Frozen orbitals                0   0   0   0
      Occupied orbitals             20   2  12   5
      Secondary orbitals            11   2   9   4
      Deleted orbitals               0   0   0   0
      Total number of orbitals      31   4  21   9
      Number of basis functions     31   4  21   9
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core               50
      Maximum number of NDDO SCF iterations            50
      Maximum number of HF  SCF iterations             50
      Threshold for SCF energy change            0.50E-10
      Threshold for density matrix               0.50E-07
      Threshold for Fock matrix                  0.50E-07
      Threshold for linear dependence            0.10E-07
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.50E-05
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Detected old SCF orbitals                                                       
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1   -449.91538287  -1693.01837636    698.06063459  0.00E+00   0.15E-04*  0.11E-04*   0.12E+02   0.16E+03   NoneDa    0.
   2   -449.91538287  -1693.01844750    698.06070574 -0.31E-08*  0.52E-05*  0.30E-05*   0.19E-03   0.29E-04   Damp      0.
   3   -449.91538287  -1693.01841908    698.06067731 -0.27E-09*  0.37E-05   0.30E-05*   0.20E-04   0.13E-04   QNRc2D    0.
   4   -449.91538287  -1693.01843590    698.06069413 -0.30E-10   0.27E-05   0.98E-06*   0.13E-04   0.11E-04   QNRc2D    3.
   5   -449.91538287  -1693.01842837    698.06068660 -0.91E-11   0.56E-06   0.27E-06*   0.41E-05   0.31E-05   QNRc2D    1.
   6   -449.91538287  -1693.01842810    698.06068633 -0.68E-12   0.40E-06   0.92E-07*   0.16E-05   0.76E-06   QNRc2D    1.
   7   -449.91538287  -1693.01842926    698.06068749 -0.45E-12   0.25E-06   0.48E-07    0.53E-06   0.24E-06   QNRc2D    0.
 
       Convergence after  7 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                               -449.9153828740
      One-electron energy                           -1693.0184292589
      Two-electron energy                             698.0606874897
      Nuclear repulsion energy                        545.0423588952
      Kinetic energy (interpolated)                   445.7138277345
      Virial theorem                                    1.0094265757
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000000480
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a1 
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -15.3594  -15.3311  -11.1051  -11.0998  -11.0623  -11.0571  -11.0468  -11.0306   -1.1964   -1.1523
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 N1    1s      0.9933    0.0000    0.0004    0.0007    0.0000    0.0000    0.0000    0.0000   -0.1807   -0.0195
        2 N1    2s      0.0314    0.0000   -0.0054   -0.0074    0.0000    0.0001    0.0000    0.0004    0.5876    0.0644
        3 N1    2pz    -0.0005    0.0000    0.0035   -0.0026    0.0000   -0.0001    0.0000   -0.0001   -0.0243    0.0035
        4 N2    1s      0.0000   -0.9939    0.0000    0.0000    0.0000    0.0000    0.0005    0.0000   -0.0061    0.1883
        5 N2    2s      0.0000   -0.0298    0.0000    0.0000    0.0003   -0.0001    0.0068    0.0000    0.0197   -0.5890
        6 N2    2pz     0.0000   -0.0087    0.0000    0.0000    0.0002   -0.0001    0.0017    0.0000    0.0078   -0.2127
        7 C1    1s      0.0005    0.0000    0.9922    0.0139   -0.0008   -0.0007    0.0000   -0.0013   -0.1079    0.0022
        8 C1    2s     -0.0057    0.0000    0.0352    0.0004    0.0000   -0.0003    0.0000   -0.0102    0.2652   -0.0060
        9 C1    2pz    -0.0047    0.0000   -0.0009   -0.0003   -0.0002    0.0000    0.0000    0.0034    0.0649    0.0189
       10 C2    1s      0.0000    0.0000    0.0025   -0.0003    0.0010   -0.0059    0.0004    0.9921   -0.0632    0.0178
       11 C2    2s      0.0004    0.0000   -0.0097   -0.0002    0.0000    0.0072    0.0002    0.0371    0.1549   -0.0435
       12 C2    2py     0.0001    0.0000    0.0053    0.0002   -0.0001   -0.0003    0.0000   -0.0010   -0.0482    0.0055
       13 C2    2pz     0.0005    0.0000   -0.0032   -0.0004   -0.0001   -0.0046   -0.0001   -0.0007    0.0236    0.0180
       14 C3    1s      0.0000    0.0000   -0.0006   -0.0001   -0.0357   -0.9916   -0.0038   -0.0050   -0.0309    0.0404
       15 C3    2s      0.0000    0.0000    0.0003   -0.0001    0.0088   -0.0371   -0.0004   -0.0077    0.0759   -0.1007
       16 C3    2py     0.0001    0.0000    0.0000    0.0000   -0.0054    0.0012   -0.0001    0.0003   -0.0134    0.0290
       17 C3    2pz     0.0000    0.0001    0.0001   -0.0001   -0.0032   -0.0004   -0.0003   -0.0047    0.0196    0.0110
       18 C4    1s      0.0000    0.0000   -0.0007    0.0000   -0.9915    0.0346   -0.0039    0.0013   -0.0186    0.0566
       19 C4    2s      0.0000    0.0002   -0.0001    0.0000   -0.0366    0.0114    0.0052    0.0005    0.0458   -0.1593
       20 C4    2pz     0.0000   -0.0002   -0.0002    0.0000   -0.0002    0.0034   -0.0035    0.0000    0.0099    0.0374
       21 C5    1s      0.0000   -0.0004    0.0000    0.0000    0.0032    0.0036   -0.9928    0.0005   -0.0085    0.1680
       22 C5    2s      0.0000    0.0106    0.0000    0.0000    0.0063   -0.0002   -0.0313   -0.0001    0.0191   -0.3685
       23 C5    2pz     0.0000   -0.0076    0.0000    0.0000    0.0048   -0.0003    0.0017   -0.0001    0.0006    0.1682
       24 C6    1s      0.0007    0.0000   -0.0137    0.9920    0.0000   -0.0001    0.0000    0.0004   -0.1062   -0.0138
       25 C6    2s     -0.0072    0.0000   -0.0006    0.0369    0.0000    0.0000    0.0000   -0.0001    0.2712    0.0359
       26 C6    2py     0.0052    0.0000    0.0001    0.0004    0.0000    0.0000    0.0000    0.0001   -0.0843   -0.0105
       27 C6    2pz     0.0030    0.0000    0.0005    0.0003    0.0000    0.0000    0.0000    0.0002   -0.0489   -0.0050
       28 H1    1s      0.0000    0.0000   -0.0001    0.0000    0.0001    0.0069    0.0005    0.0001    0.0108   -0.0201
       29 H2    1s     -0.0001    0.0000    0.0001   -0.0002    0.0001    0.0000    0.0000   -0.0070    0.0288   -0.0060
       30 H3    1s      0.0004    0.0000   -0.0001   -0.0070    0.0000    0.0000    0.0000   -0.0001    0.0461    0.0069
       31 H4    1s      0.0003    0.0000   -0.0001   -0.0098    0.0000    0.0000    0.0000    0.0001    0.0622    0.0085
 
          Orbital       11        12        13        14        15        16        17        18        19        20
          Energy       -1.1002   -0.9790   -0.8651   -0.7659   -0.6986   -0.6400   -0.5911   -0.5314   -0.4837   -0.4451
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 N1    1s      0.0605    0.0230    0.0778    0.0801    0.0141   -0.0217   -0.0174   -0.0174   -0.0079   -0.0077
        2 N1    2s     -0.2029   -0.0793   -0.2931   -0.3152   -0.0605    0.0954    0.0741    0.0820    0.0275    0.0328
        3 N1    2pz    -0.0430   -0.1429    0.1779   -0.0643   -0.0961    0.3364    0.0475    0.1362   -0.3655   -0.1215
        4 N2    1s      0.0612   -0.0394   -0.0290    0.0344    0.0412    0.0380   -0.0075    0.0521    0.0682   -0.1053
        5 N2    2s     -0.1865    0.1182    0.0899   -0.1132   -0.1467   -0.1427    0.0327   -0.2317   -0.3329    0.5708
        6 N2    2pz    -0.0593    0.0238    0.0059    0.0095    0.0282    0.0470   -0.0123    0.1488    0.2805   -0.5905
        7 C1    1s     -0.0583   -0.1305    0.0497   -0.0897    0.0177    0.0266    0.0791    0.0163    0.0046    0.0042
        8 C1    2s      0.1530    0.3596   -0.1448    0.2705   -0.0519   -0.0904   -0.2709   -0.0587   -0.0051   -0.0101
        9 C1    2pz    -0.0940   -0.0545   -0.1711   -0.1294    0.1158   -0.2117    0.0664   -0.1662    0.3251    0.0942
       10 C2    1s     -0.1222   -0.1041   -0.0849    0.0052   -0.0534   -0.0696   -0.0500   -0.0011    0.0015   -0.0108
       11 C2    2s      0.3051    0.2762    0.2343   -0.0133    0.1763    0.2188    0.1695   -0.0091   -0.0094    0.0339
       12 C2    2py    -0.0539   -0.0895    0.0411   -0.1809    0.2855    0.0060    0.2572   -0.2190    0.0844   -0.0108
       13 C2    2pz    -0.0638    0.0948   -0.0884    0.2078    0.1124   -0.0008    0.0087   -0.2742   -0.3119   -0.2289
       14 C3    1s     -0.1485    0.0744   -0.0331    0.1066    0.0066    0.0565    0.0469   -0.0067   -0.0159    0.0050
       15 C3    2s      0.3768   -0.2012    0.0900   -0.3180   -0.0094   -0.1838   -0.1677    0.0207    0.0474   -0.0208
       16 C3    2py    -0.0790    0.0838    0.0724   -0.1493    0.2933   -0.0004   -0.3375    0.1160   -0.0613    0.0484
       17 C3    2pz     0.0328    0.1326    0.1556   -0.0932   -0.0473    0.1359    0.1643    0.2316    0.3259    0.2383
       18 C4    1s     -0.1087    0.1328    0.0807   -0.0657    0.0141   -0.0019   -0.0534    0.0447    0.0164   -0.0042
       19 C4    2s      0.2693   -0.3524   -0.2257    0.1923   -0.0385    0.0085    0.1785   -0.1492   -0.0493    0.0100
       20 C4    2pz     0.0698   -0.0038    0.0707   -0.1384   -0.2845   -0.2055    0.1158   -0.1920   -0.0352   -0.2254
       21 C5    1s      0.0226    0.0247    0.0380   -0.0589   -0.0704   -0.0683    0.0073   -0.0707   -0.0654    0.0357
       22 C5    2s     -0.0415   -0.0760   -0.1149    0.1847    0.2264    0.2260   -0.0243    0.2409    0.2173   -0.0849
       23 C5    2pz     0.1162   -0.1440   -0.1349    0.1724    0.1805    0.1568   -0.0070    0.0767   -0.0385    0.3600
       24 C6    1s      0.0560    0.0895   -0.1338   -0.0668   -0.0042    0.0258    0.0025   -0.0181    0.0115    0.0017
       25 C6    2s     -0.1496   -0.2537    0.3994    0.2067    0.0129   -0.0819   -0.0045    0.0691   -0.0507   -0.0090
       26 C6    2py     0.0393    0.0316    0.0873    0.1850    0.1142   -0.3647    0.0592    0.0952    0.0914    0.0478
       27 C6    2pz     0.0130   -0.0181    0.1043    0.0869   -0.0531    0.1401   -0.2320   -0.3509    0.2665    0.0531
       28 H1    1s      0.0672   -0.0571    0.0243   -0.1702    0.1773   -0.1292   -0.3775    0.0038   -0.1810   -0.0981
       29 H2    1s      0.0521    0.0688    0.0844   -0.0351    0.2798    0.0840    0.2829   -0.2657   -0.1001   -0.1125
       30 H3    1s     -0.0336   -0.0818    0.1766    0.1091   -0.0482    0.1351   -0.2178   -0.3392    0.2473    0.0458
       31 H4    1s     -0.0371   -0.0779    0.1913    0.1750    0.0885   -0.2869    0.1009    0.1872   -0.0549    0.0042
 
          Orbital       21        22        23        24        25        26
          Energy        0.5186    0.5417    0.5866    0.6630    0.6871    0.7139
          Occ. No.      0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 N1    1s      0.1795   -0.0363    0.0437   -0.0396    0.0202    0.0303
        2 N1    2s     -1.1176    0.2264   -0.2817    0.2602   -0.1256   -0.1800
        3 N1    2pz    -0.0592    0.2783    0.4369    0.0189   -0.0554   -0.1109
        4 N2    1s     -0.0086   -0.0388    0.0295    0.0169   -0.0254    0.0063
        5 N2    2s      0.0520    0.2361   -0.1858   -0.1149    0.1768   -0.0445
        6 N2    2pz     0.0681    0.3053   -0.2311   -0.1334    0.2020   -0.0500
        7 C1    1s     -0.0683   -0.0323   -0.0679    0.1107    0.0055   -0.0782
        8 C1    2s      0.3849    0.1967    0.3903   -0.6816   -0.0304    0.4932
        9 C1    2pz     0.3985    0.0351    0.4538    0.1331    0.0737   -0.2271
       10 C2    1s     -0.0056   -0.0513    0.0130   -0.1430   -0.0430    0.1050
       11 C2    2s      0.0534    0.3135   -0.0743    0.9027    0.2517   -0.6674
       12 C2    2py     0.1991    0.2567    0.1691    0.0748    0.0809    0.0324
       13 C2    2pz     0.1416   -0.0398    0.2828    0.5370   -0.0628   -0.3410
       14 C3    1s     -0.0445   -0.0300   -0.0216   -0.0290    0.1872   -0.0471
       15 C3    2s      0.2713    0.1934    0.1288    0.2011   -1.1894    0.2882
       16 C3    2py     0.1774    0.3577   -0.0721   -0.0387   -0.0625    0.0394
       17 C3    2pz     0.0748   -0.2392    0.2562   -0.1381    0.5050   -0.1554
       18 C4    1s     -0.0259   -0.0944    0.0536    0.0522   -0.1553    0.0371
       19 C4    2s      0.1576    0.5593   -0.3148   -0.3239    0.9648   -0.2306
       20 C4    2pz    -0.0948   -0.4940    0.4245    0.1469    0.0554   -0.0108
       21 C5    1s      0.0274    0.1272   -0.0932   -0.0474    0.0710   -0.0170
       22 C5    2s     -0.1793   -0.8268    0.6160    0.3259   -0.4861    0.1181
       23 C5    2pz    -0.0544   -0.2518    0.1666    0.0578   -0.0755    0.0152
       24 C6    1s     -0.0981    0.0127   -0.0155   -0.0725   -0.0867   -0.1927
       25 C6    2s      0.5184   -0.0506    0.1053    0.4719    0.5418    1.2252
       26 C6    2py    -0.6044    0.1710   -0.1963    0.5736    0.0673    0.2621
       27 C6    2pz    -0.5854    0.4737    0.6394   -0.1573    0.0806    0.1751
       28 H1    1s     -0.2908   -0.5742    0.1253   -0.1125    0.8913   -0.2648
       29 H2    1s     -0.3611   -0.3852   -0.2491   -0.7486   -0.1734    0.5360
       30 H3    1s      0.1368   -0.3974   -0.7131    0.0826   -0.2707   -0.5596
       31 H4    1s     -0.1266    0.1320    0.3211   -0.6952   -0.3463   -0.9055

      Molecular orbitals for symmetry species 2: a2 
 
          Orbital        1         2         3         4
          Energy       -0.5464   -0.3036    0.2586    0.6779
          Occ. No.      2.0000    2.0000    0.0000    0.0000
 
        1 C2    2px     0.0188   -0.6595   -0.8010    0.0249
        2 C3    2px     0.0077   -0.6395    0.8179   -0.0112
        3 C6    2px     0.5831    0.0219    0.0262    1.1028
        4 H4    1s      0.5990    0.0122   -0.0081   -1.2208

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -11.0999  -11.0572  -11.0306   -0.9798   -0.9389   -0.7891   -0.6122   -0.5558   -0.5377   -0.5076
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000    2.0000
 
        1 N1    2py     0.0045    0.0000   -0.0001   -0.0735    0.2011   -0.0267   -0.2814    0.0201    0.3445    0.2784
        2 N2    2py     0.0000    0.0000    0.0000   -0.0041   -0.0024    0.0197   -0.0520   -0.0106   -0.0730   -0.0366
        3 C1    2py     0.0002   -0.0001    0.0054   -0.1419    0.0089   -0.2443   -0.2657   -0.1776   -0.1157    0.0703
        4 C2    1s      0.0003   -0.0089   -0.9920    0.1732    0.0386    0.1373   -0.0244    0.0366    0.0182    0.0070
        5 C2    2s     -0.0001    0.0069   -0.0366   -0.4600   -0.1050   -0.3990    0.0777   -0.1156   -0.0713   -0.0281
        6 C2    2py     0.0000    0.0001    0.0010   -0.0125   -0.0069   -0.0030    0.1647    0.3660   -0.0588   -0.0004
        7 C2    2pz     0.0002   -0.0044    0.0009    0.0818    0.0701   -0.1825   -0.2963    0.1595   -0.3445    0.0539
        8 C3    1s      0.0001   -0.9921    0.0082    0.1687    0.0719   -0.1327    0.0024    0.0262   -0.0282    0.0085
        9 C3    2s      0.0001   -0.0362    0.0076   -0.4537   -0.1964    0.3894   -0.0096   -0.0807    0.0958   -0.0219
       10 C3    2py     0.0000    0.0010    0.0001   -0.0156   -0.0070    0.0043    0.1333    0.3795    0.0751    0.2420
       11 C3    2pz     0.0001   -0.0007    0.0045   -0.0932   -0.0230   -0.1985    0.3359   -0.1785    0.3023   -0.0418
       12 C4    2py     0.0000    0.0054   -0.0002   -0.1237   -0.0606    0.2351   -0.2514   -0.1634   -0.1831   -0.1519
       13 C5    2py     0.0000    0.0001    0.0000   -0.0105   -0.0062    0.0445   -0.0890   -0.0189   -0.1049   -0.0505
       14 C6    1s     -0.9920   -0.0001   -0.0003    0.0614   -0.2120   -0.0406   -0.0173    0.0087   -0.0117   -0.0176
       15 C6    2s     -0.0370    0.0000    0.0000   -0.1742    0.6134    0.1253    0.0522   -0.0287    0.0499    0.0714
       16 C6    2py     0.0000    0.0000    0.0000   -0.0041    0.0243    0.0226    0.1356    0.0831   -0.1544   -0.4876
       17 C6    2pz    -0.0004    0.0000   -0.0001    0.0144   -0.0089    0.0557    0.2880   -0.1981   -0.3936    0.2414
       18 H1    1s      0.0000    0.0067   -0.0002   -0.1216   -0.0592    0.2041   -0.0437    0.3179   -0.0265    0.2046
       19 H2    1s      0.0002   -0.0001    0.0068   -0.1305   -0.0128   -0.2036    0.0332    0.3010   -0.2151   -0.0304
       20 H3    1s      0.0070    0.0000    0.0001   -0.0391    0.1620    0.0692    0.2172   -0.1858   -0.2913    0.3237
       21 H4    1s      0.0097    0.0000    0.0000   -0.0707    0.2491    0.0508    0.0471    0.1018    0.0067   -0.3853
 
          Orbital       11        12        13        14        15        16
          Energy       -0.4464   -0.3922    0.3750    0.5966    0.6629    0.7157
          Occ. No.      2.0000    2.0000    0.0000    0.0000    0.0000    0.0000
 
        1 N1    2py    -0.1900    0.0186    0.0041   -0.5337   -0.3759   -0.2230
        2 N2    2py    -0.1759   -0.6078   -0.8053   -0.0389    0.0661    0.0526
        3 C1    2py     0.3468   -0.0758    0.0184   -0.4493    0.0459   -0.3852
        4 C2    1s     -0.0077    0.0116   -0.0220   -0.0463   -0.0742   -0.1372
        5 C2    2s      0.0172   -0.0374    0.1196    0.2823    0.4851    0.8939
        6 C2    2py    -0.4098    0.1127    0.0280   -0.5710    0.4016    0.0598
        7 C2    2pz     0.0876    0.0631   -0.0883   -0.0200    0.1487    0.0033
        8 C3    1s     -0.0020   -0.0264    0.0532    0.0554   -0.0170    0.0915
        9 C3    2s      0.0215    0.0977   -0.2963   -0.3441    0.1182   -0.5880
       10 C3    2py     0.3040   -0.2016    0.1928   -0.4006    0.5635   -0.0656
       11 C3    2pz    -0.0430   -0.1252    0.0925   -0.0291   -0.2295   -0.2077
       12 C4    2py    -0.2332    0.1763    0.1425   -0.1619    0.2370    0.1646
       13 C5    2py    -0.1973   -0.5576    0.8077    0.0531   -0.1000   -0.0904
       14 C6    1s      0.0137   -0.0006   -0.0016   -0.0442   -0.0454   -0.1702
       15 C6    2s     -0.0578    0.0034    0.0085    0.2256    0.2534    1.0753
       16 C6    2py     0.2491   -0.0376    0.0078   -0.7456   -0.5921    0.4179
       17 C6    2pz     0.0357    0.0041    0.0026   -0.0241    0.2621   -0.2692
       18 H1    1s      0.3131   -0.0974   -0.0040    0.5451   -0.6257    0.2536
       19 H2    1s     -0.3239    0.1303   -0.0868    0.3584   -0.6663   -0.4391
       20 H3    1s     -0.0363    0.0145   -0.0092   -0.2890   -0.5448   -0.1629
       21 H4    1s      0.1412   -0.0243   -0.0011    0.3637    0.3919   -0.9719

      Molecular orbitals for symmetry species 4: b1 
 
          Orbital        1         2         3         4         5         6         7         8         9
          Energy       -0.6094   -0.4964   -0.4272   -0.3510   -0.2264    0.2278    0.4087    0.5263    0.7035
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    0.0000    0.0000    0.0000    0.0000
 
        1 N1    2px    -0.3878   -0.0733    0.2464    0.5592   -0.6091    0.2570    0.1648    0.0987    0.2892
        2 N2    2px    -0.0039   -0.1913   -0.4556    0.3619    0.2344    0.3892   -0.6094    0.3707    0.0034
        3 C1    2px    -0.1565   -0.2602    0.3324    0.2438    0.2966   -0.5890   -0.5190   -0.3870   -0.1253
        4 C2    2px    -0.0914   -0.3675    0.2778   -0.0691    0.4681    0.2518    0.5495    0.5607    0.0554
        5 C3    2px    -0.0435   -0.4139    0.0312   -0.3537   -0.1800    0.5479   -0.2196   -0.6705   -0.0239
        6 C4    2px    -0.0224   -0.3690   -0.1617   -0.3011   -0.4425   -0.5291   -0.1546    0.6254    0.0130
        7 C5    2px    -0.0073   -0.2553   -0.4702    0.2652    0.0753   -0.2615    0.6690   -0.5045   -0.0055
        8 C6    2px    -0.4996    0.1472   -0.1531   -0.1604    0.0516    0.0446    0.0571    0.0635   -1.1102
        9 H4    1s     -0.4428    0.1578   -0.2029   -0.2994    0.2476   -0.1200   -0.1069   -0.0973    1.1814
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             N1      N2      C1      C2      C3      C4      C5      C6      H1      H2      H3      H4    
      1s     1.9947  1.9975  1.9929  1.9926  1.9928  1.9924  1.9948  1.9921  0.9231  0.9334  0.9244  0.9312
      2s     1.4219  1.7679  1.1083  1.1172  1.1375  1.0867  1.0694  1.1719  0.0000  0.0000  0.0000  0.0000
      2px    1.8097  1.0728  0.9268  1.0832  0.9527  1.1129  0.9597  1.0339  0.0000  0.0000  0.0000  0.0000
      2pz    1.0252  1.3296  0.8439  0.9489  0.9738  0.8683  0.9456  0.9802  0.0000  0.0000  0.0000  0.0000
      2py    1.0311  1.0405  0.9915  0.9532  0.9771  0.9605  0.9656  0.8945  0.0000  0.0000  0.0000  0.0000
      Total  7.2825  7.2083  5.8634  6.0951  6.0339  6.0207  5.9351  6.0726  0.9231  0.9334  0.9244  0.9312
 
      N-E   -0.2825 -0.2083  0.1366 -0.0951 -0.0339 -0.0207  0.0649 -0.0726  0.0769  0.0666  0.0756  0.0688
 
      Total electronic charge=   78.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    5.6502           Total=    5.6502
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=  -62.0474              XY=    0.0000              XZ=    0.0000              YY=  -55.6062
                    YZ=    0.0000              ZZ=  -75.1425
      In traceless form (Debye*Ang)
                    XX=    3.3269              XY=    0.0000              XZ=    0.0000              YY=   12.9888
                    YZ=    0.0000              ZZ=  -16.3157
--- Stop Module:  last_energy at Fri Oct  7 14:31:11 2016 /rc=0 ---
--- Stop Module:  auto at Fri Oct  7 14:31:12 2016 /rc=0 ---
*** 
--- Start Module: mbpt2 at Fri Oct  7 14:31:12 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module MBPT2 with 2000 MB of memory
                                              at 14:31:12 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      **************************************************************************************************************************
      *                                                                                                                        *
      *                                                        Project:                                                        *
      *                                                     DMABN molecule                                                     *
      *                                                       THRESHOLDS                                                       *
      *                                                1.0D-10 1.0D-10 1.0D-10                                                 *
      *                                                                                                                        *
      **************************************************************************************************************************
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   N1         0.00000   0.00000   2.43037
       2   N2         0.00000   0.00000  -4.40943
       3   C1         0.00000   0.00000   1.01944
       4   C2         0.00000   1.20458   0.29554
       5   C3         0.00000   1.19941  -1.08263
       6   C4         0.00000   0.00000  -1.79485
       7   C5         0.00000   0.00000  -3.25272
       8   C6         0.00000   1.26710   3.17257
       9   H1         0.00000   2.14083  -1.61970
      10   H2         0.00000   2.14892   0.81451
      11   H3         0.00000   1.05227   4.23803
      12   H4         0.88496   1.86643   2.94728
      13   C2         0.00000  -1.20458   0.29554
      14   C3         0.00000  -1.19941  -1.08263
      15   C6         0.00000  -1.26710   3.17257
      16   H1         0.00000  -2.14083  -1.61970
      17   H2         0.00000  -2.14892   0.81451
      18   H3         0.00000  -1.05227   4.23803
      19   H4        -0.88496   1.86643   2.94728
      20   H4        -0.88496  -1.86643   2.94728
      21   H4         0.88496  -1.86643   2.94728
      --------------------------------------------
      Nuclear repulsion energy =  545.042359
 
 
 
      Contents of RUNFILE file:
      -------------------------
 
      Symmetry species                           1   2   3   4
                                                a1  a2  b2  b1
      Number of basis functions                 31   4  21   9
      Frozen occupied orbitals                   8   0   3   0
      Active occupied orbitals                  12   2   9   5
      Active external orbitals                  11   2   9   4
      Deleted external orbitals                  0   0   0   0
 
 
      Reference numbers of frozen occupied orbitals according to the original input sequence
      symmetry species 1                        1  2  3  4  5  6  7  8
      symmetry species 3                        1  2  3
 
 
      Energies of the active occupied orbitals
 
      symmetry species 1                    -1.196358     -1.152265     -1.100186     -0.979007     -0.865074
                                            -0.765933     -0.698612     -0.640049     -0.591136     -0.531367
                                            -0.483652     -0.445082
 
      symmetry species 2                    -0.546358     -0.303634
 
      symmetry species 3                    -0.979770     -0.938851     -0.789117     -0.612176     -0.555844
                                            -0.537702     -0.507623     -0.446353     -0.392192
 
      symmetry species 4                    -0.609439     -0.496415     -0.427181     -0.350982     -0.226441
 
 
      Energies of the active external orbitals
 
      symmetry species 1                     0.518581      0.541717      0.586617      0.663036      0.687084
                                             0.713919      0.765210      0.857241      0.915682      1.121688
                                             1.374660
 
      symmetry species 2                     0.258588      0.677871
 
      symmetry species 3                     0.375006      0.596574      0.662866      0.715747      0.755032
                                             0.783062      0.886930      0.910123      1.088214
 
      symmetry species 4                     0.227770      0.408698      0.526255      0.703486
 
 
      ********************************************************************************************************
      *                                               Results                                                *
      ********************************************************************************************************
 
 Conventional algorithm used...

       SCF energy                           =     -449.9153828740 a.u.
       Second-order correlation energy      =       -0.6437275670 a.u.

       Total energy                         =     -450.5591104410 a.u.
       Coefficient for the reference state  =        0.8770913924
 
 





       Data processing and timing information:

       Section                                              time(sec)
                                                          CPU  Elapsed

      Input data processing                              0.00      0.06
      Transformation of integrals                        0.10      0.21
      MBPT2 calculations (BJAI)                          0.00      0.00
      Total MBPT2 calculations                           0.10      0.27
 
 
--- Stop Module:  mbpt2 at Fri Oct  7 14:31:13 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:31:13 2016 /rc=0 ---